Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_diMethylformamide.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-11704.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= 11706. 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 7-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=n,n-diMethylformamide) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=148,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=148,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75098688 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09110 -24.81190 -24.80127 -19.23151 -14.49538 Alpha occ. eigenvalues -- -14.42718 -14.42483 -14.41007 -14.39619 -10.33296 Alpha occ. eigenvalues -- -10.32881 -10.32530 -10.32448 -10.30314 -10.29497 Alpha occ. eigenvalues -- -10.29072 -10.29024 -10.28663 -10.28422 -10.28221 Alpha occ. eigenvalues -- -10.27746 -10.27064 -10.27045 -10.26828 -10.26782 Alpha occ. eigenvalues -- -10.26101 -10.25997 -10.25835 -10.25759 -10.25447 Alpha occ. eigenvalues -- -10.23200 -8.05964 -5.99660 -5.99294 -5.99033 Alpha occ. eigenvalues -- -1.26756 -1.26256 -1.11942 -1.07408 -1.01784 Alpha occ. eigenvalues -- -0.94429 -0.93965 -0.91063 -0.90813 -0.87518 Alpha occ. eigenvalues -- -0.85518 -0.84210 -0.82879 -0.80448 -0.79371 Alpha occ. eigenvalues -- -0.78337 -0.76694 -0.75791 -0.69949 -0.68541 Alpha occ. eigenvalues -- -0.66866 -0.65628 -0.65103 -0.64941 -0.62836 Alpha occ. eigenvalues -- -0.61696 -0.61412 -0.58376 -0.58163 -0.56440 Alpha occ. eigenvalues -- -0.55885 -0.55685 -0.54231 -0.53553 -0.52063 Alpha occ. eigenvalues -- -0.51056 -0.49950 -0.49745 -0.48957 -0.48519 Alpha occ. eigenvalues -- -0.48007 -0.47682 -0.46619 -0.46125 -0.45959 Alpha occ. eigenvalues -- -0.45255 -0.45014 -0.44878 -0.44183 -0.44038 Alpha occ. eigenvalues -- -0.43273 -0.42476 -0.42107 -0.41467 -0.40032 Alpha occ. eigenvalues -- -0.39871 -0.39461 -0.39388 -0.38562 -0.38173 Alpha occ. eigenvalues -- -0.37718 -0.37350 -0.36988 -0.36066 -0.35597 Alpha occ. eigenvalues -- -0.35171 -0.34925 -0.31731 -0.31680 -0.30582 Alpha occ. eigenvalues -- -0.30109 -0.29996 -0.29806 -0.28614 -0.27971 Alpha occ. eigenvalues -- -0.27398 -0.25594 -0.24577 Alpha virt. eigenvalues -- -0.06489 -0.03286 -0.02005 -0.01449 0.00008 Alpha virt. eigenvalues -- 0.01184 0.01575 0.03439 0.03556 0.05743 Alpha virt. eigenvalues -- 0.08496 0.09218 0.10424 0.10702 0.11105 Alpha virt. eigenvalues -- 0.12438 0.13085 0.13876 0.14003 0.14721 Alpha virt. eigenvalues -- 0.15560 0.15637 0.16030 0.16431 0.17376 Alpha virt. eigenvalues -- 0.17525 0.17755 0.18228 0.18507 0.18708 Alpha virt. eigenvalues -- 0.19024 0.20002 0.20310 0.21011 0.21827 Alpha virt. eigenvalues -- 0.22828 0.23256 0.23660 0.24187 0.25217 Alpha virt. eigenvalues -- 0.25456 0.26281 0.27040 0.27375 0.28469 Alpha virt. eigenvalues -- 0.29153 0.30471 0.30744 0.31322 0.32185 Alpha virt. eigenvalues -- 0.33187 0.33656 0.34501 0.35415 0.37037 Alpha virt. eigenvalues -- 0.37657 0.39373 0.39713 0.40427 0.40942 Alpha virt. eigenvalues -- 0.43897 0.44247 0.45284 0.47422 0.48490 Alpha virt. eigenvalues -- 0.49404 0.50052 0.50770 0.51281 0.51986 Alpha virt. eigenvalues -- 0.52416 0.53512 0.53882 0.54070 0.54603 Alpha virt. eigenvalues -- 0.54678 0.55474 0.55854 0.56464 0.56979 Alpha virt. eigenvalues -- 0.57403 0.57932 0.58268 0.58874 0.59025 Alpha virt. eigenvalues -- 0.59342 0.59546 0.59866 0.60518 0.60567 Alpha virt. eigenvalues -- 0.60816 0.61572 0.61831 0.62660 0.63136 Alpha virt. eigenvalues -- 0.64237 0.64499 0.65727 0.66110 0.66302 Alpha virt. eigenvalues -- 0.66547 0.67033 0.67498 0.68480 0.69415 Alpha virt. eigenvalues -- 0.70730 0.70965 0.71558 0.72628 0.73239 Alpha virt. eigenvalues -- 0.73373 0.74605 0.75059 0.75964 0.77349 Alpha virt. eigenvalues -- 0.77699 0.78339 0.78857 0.79280 0.79588 Alpha virt. eigenvalues -- 0.80165 0.80477 0.80590 0.81239 0.82247 Alpha virt. eigenvalues -- 0.82779 0.82998 0.83248 0.83678 0.84675 Alpha virt. eigenvalues -- 0.84861 0.85105 0.85709 0.86330 0.87025 Alpha virt. eigenvalues -- 0.87621 0.87903 0.88624 0.88934 0.89286 Alpha virt. eigenvalues -- 0.89945 0.90168 0.90985 0.91570 0.92508 Alpha virt. eigenvalues -- 0.93296 0.93390 0.94507 0.94941 0.95319 Alpha virt. eigenvalues -- 0.96263 0.97137 0.97347 0.98651 0.99439 Alpha virt. eigenvalues -- 1.00752 1.01430 1.02620 1.02815 1.03013 Alpha virt. eigenvalues -- 1.04237 1.05779 1.07722 1.09225 1.10745 Alpha virt. eigenvalues -- 1.11429 1.11596 1.12157 1.12702 1.13794 Alpha virt. eigenvalues -- 1.14597 1.15655 1.17249 1.17876 1.18645 Alpha virt. eigenvalues -- 1.19449 1.20563 1.21190 1.21692 1.22740 Alpha virt. eigenvalues -- 1.23448 1.24287 1.25554 1.27489 1.28061 Alpha virt. eigenvalues -- 1.28962 1.29774 1.29974 1.31389 1.31695 Alpha virt. eigenvalues -- 1.33667 1.33780 1.35273 1.35633 1.36531 Alpha virt. eigenvalues -- 1.37206 1.37401 1.37702 1.38215 1.38428 Alpha virt. eigenvalues -- 1.39147 1.39937 1.41011 1.41617 1.42861 Alpha virt. eigenvalues -- 1.43768 1.43837 1.44874 1.46437 1.47722 Alpha virt. eigenvalues -- 1.48000 1.49228 1.50151 1.50730 1.50983 Alpha virt. eigenvalues -- 1.51819 1.52436 1.52992 1.54537 1.54875 Alpha virt. eigenvalues -- 1.56077 1.57823 1.60159 1.61456 1.63367 Alpha virt. eigenvalues -- 1.64442 1.67012 1.67819 1.68883 1.70113 Alpha virt. eigenvalues -- 1.70918 1.74504 1.75636 1.75845 1.76765 Alpha virt. eigenvalues -- 1.77649 1.77972 1.78856 1.79821 1.80616 Alpha virt. eigenvalues -- 1.80868 1.81227 1.82434 1.82763 1.83841 Alpha virt. eigenvalues -- 1.84034 1.84957 1.86157 1.86939 1.87649 Alpha virt. eigenvalues -- 1.88237 1.89326 1.89552 1.90541 1.91580 Alpha virt. eigenvalues -- 1.92552 1.92946 1.93402 1.93956 1.94384 Alpha virt. eigenvalues -- 1.95086 1.95186 1.95719 1.96274 1.97037 Alpha virt. eigenvalues -- 1.97225 1.97768 1.98196 1.99041 1.99580 Alpha virt. eigenvalues -- 2.01380 2.01754 2.03140 2.04102 2.05657 Alpha virt. eigenvalues -- 2.06095 2.07138 2.07506 2.08166 2.08861 Alpha virt. eigenvalues -- 2.10355 2.10912 2.11322 2.12235 2.12422 Alpha virt. eigenvalues -- 2.12841 2.14420 2.15309 2.16380 2.16718 Alpha virt. eigenvalues -- 2.17653 2.19048 2.21758 2.23245 2.23581 Alpha virt. eigenvalues -- 2.24150 2.25111 2.26012 2.27477 2.27657 Alpha virt. eigenvalues -- 2.28465 2.29013 2.29688 2.30333 2.31067 Alpha virt. eigenvalues -- 2.31642 2.32794 2.33286 2.33858 2.34536 Alpha virt. eigenvalues -- 2.35805 2.36041 2.37070 2.37444 2.38232 Alpha virt. eigenvalues -- 2.40187 2.40546 2.41180 2.41361 2.42105 Alpha virt. eigenvalues -- 2.42540 2.44211 2.45350 2.45729 2.46768 Alpha virt. eigenvalues -- 2.48556 2.49660 2.50070 2.50743 2.51165 Alpha virt. eigenvalues -- 2.51804 2.52469 2.53131 2.54317 2.55068 Alpha virt. eigenvalues -- 2.56761 2.57783 2.58356 2.58808 2.59660 Alpha virt. eigenvalues -- 2.60050 2.60900 2.62374 2.63297 2.63861 Alpha virt. eigenvalues -- 2.64410 2.65517 2.66247 2.66607 2.66883 Alpha virt. eigenvalues -- 2.67383 2.69879 2.70079 2.71246 2.71565 Alpha virt. eigenvalues -- 2.73003 2.74364 2.75789 2.76659 2.76899 Alpha virt. eigenvalues -- 2.78743 2.79244 2.81117 2.82669 2.83370 Alpha virt. eigenvalues -- 2.84311 2.84417 2.85967 2.87880 2.89450 Alpha virt. eigenvalues -- 2.90792 2.92272 2.92884 2.94361 2.95786 Alpha virt. eigenvalues -- 2.97377 2.98476 3.03462 3.05322 3.06647 Alpha virt. eigenvalues -- 3.07392 3.08313 3.09599 3.10275 3.14443 Alpha virt. eigenvalues -- 3.15817 3.18949 3.19309 3.20789 3.22825 Alpha virt. eigenvalues -- 3.24858 3.26837 3.27959 3.31067 3.34866 Alpha virt. eigenvalues -- 3.37637 3.38230 3.40160 3.41295 3.47606 Alpha virt. eigenvalues -- 3.48913 3.49642 3.50177 3.51156 3.53166 Alpha virt. eigenvalues -- 3.54342 3.58680 3.60291 3.79105 3.80932 Alpha virt. eigenvalues -- 3.85493 3.97930 4.05298 4.07598 4.08053 Alpha virt. eigenvalues -- 4.11703 4.13029 4.15139 4.17082 4.17348 Alpha virt. eigenvalues -- 4.20395 4.24772 4.26939 4.29106 4.32929 Alpha virt. eigenvalues -- 4.35488 4.39943 4.42616 4.44500 4.46016 Alpha virt. eigenvalues -- 4.47466 4.49482 4.55319 4.65713 4.66447 Alpha virt. eigenvalues -- 4.70470 4.77870 4.88914 4.93001 5.34171 Alpha virt. eigenvalues -- 5.78510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.271703 -0.000067 0.000000 -0.000419 -0.000012 -0.000004 2 F -0.000067 9.099633 0.000000 0.000018 -0.000027 -0.000001 3 F 0.000000 0.000000 9.090663 0.000000 -0.000000 -0.000000 4 O -0.000419 0.000018 0.000000 8.236496 -0.002795 0.002950 5 N -0.000012 -0.000027 -0.000000 -0.002795 6.738383 0.290609 6 N -0.000004 -0.000001 -0.000000 0.002950 0.290609 6.792339 7 N -0.000000 -0.000000 0.000000 -0.000068 -0.076849 -0.069427 8 N -0.081788 -0.000000 0.000000 -0.015836 -0.000027 -0.000035 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000357 -0.120040 0.472348 11 C 0.000000 0.000009 -0.000001 0.000885 0.380305 -0.107656 12 C 0.001351 -0.006738 0.000000 -0.060519 0.238174 -0.055116 13 C 0.001471 0.001835 -0.000033 0.231773 -0.053117 -0.002397 14 C -0.058475 -0.007502 0.000000 -0.048829 0.004084 -0.000016 15 C 0.000593 -0.000106 -0.000000 -0.006150 -0.000096 0.000000 16 C 0.312765 0.000269 -0.000000 -0.010319 0.000044 -0.000048 17 C 0.316505 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.085799 0.000000 0.000000 0.000494 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003158 0.000000 0.000000 0.000086 0.000000 -0.000005 21 C 0.000239 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000060 -0.000000 -0.000000 -0.000113 0.000000 0.000004 26 C -0.000220 -0.061272 0.003650 -0.051815 -0.004023 0.000061 27 C 0.000003 0.002919 -0.038556 -0.008990 0.000840 0.000017 28 C 0.000000 -0.000059 0.286806 0.000755 -0.000011 0.000001 29 C 0.000000 0.002972 -0.043556 -0.000007 0.000012 0.000000 30 C -0.000001 -0.042588 0.003387 -0.000061 -0.000003 0.000000 31 C -0.000024 0.280468 0.000108 0.003000 -0.000952 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005409 -0.047848 33 H -0.000000 -0.000090 -0.000000 0.000030 -0.041878 0.003059 34 H 0.000982 0.000002 0.000000 0.285538 -0.000783 0.003170 35 H -0.001890 0.015998 -0.000000 0.003467 -0.000001 -0.000002 36 H -0.027663 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000055 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000041 -0.000000 0.000000 0.000119 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000755 0.015731 -0.000034 0.000006 42 H -0.000000 -0.000019 -0.000930 0.000000 0.000000 -0.000000 43 H 0.000000 0.000073 -0.000018 0.000000 0.000000 0.000000 44 H 0.000124 0.014618 -0.000000 0.003285 -0.032420 0.002847 45 H -0.000997 0.000124 -0.000000 -0.002026 -0.034807 0.005350 46 H 0.000116 -0.000005 0.000000 0.012018 -0.000002 -0.000000 47 H 0.002617 -0.000002 0.000000 0.000163 0.000001 -0.000000 48 H -0.000240 0.000055 -0.000000 0.000047 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081788 -0.000000 -0.000000 0.000000 0.001351 2 F -0.000000 -0.000000 0.000000 0.000000 0.000009 -0.006738 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000068 -0.015836 -0.000000 0.000357 0.000885 -0.060519 5 N -0.076849 -0.000027 -0.000000 -0.120040 0.380305 0.238174 6 N -0.069427 -0.000035 -0.000000 0.472348 -0.107656 -0.055116 7 N 6.769321 0.000000 0.000000 0.455015 0.508672 0.005938 8 N 0.000000 6.963938 -0.000000 0.000001 -0.000004 -0.005513 9 N 0.000000 -0.000000 6.731873 -0.000000 -0.000000 0.000000 10 C 0.455015 0.000001 -0.000000 4.719980 -0.128525 0.008878 11 C 0.508672 -0.000004 -0.000000 -0.128525 4.706619 -0.037780 12 C 0.005938 -0.005513 0.000000 0.008878 -0.037780 5.089700 13 C 0.000013 -0.002864 0.000000 0.000245 -0.004079 0.335643 14 C -0.000000 -0.062107 0.000000 0.000006 0.000123 -0.071886 15 C 0.000000 -0.004832 -0.000000 -0.000000 -0.000000 0.005263 16 C -0.000000 0.405279 0.000000 0.000001 -0.000011 -0.008294 17 C 0.000000 -0.104198 -0.000000 0.000000 0.000000 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-0.000034 35 H 0.000003 0.000768 0.000180 0.004767 -0.003133 -0.003409 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000074 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000017 0.000049 0.000003 -0.000010 42 H -0.004788 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.507267 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.515682 -0.019407 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019407 0.510963 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.541034 -0.026342 -0.025225 47 H -0.000000 -0.000001 -0.000003 -0.026342 0.543571 -0.025452 48 H -0.000001 -0.000006 -0.000003 -0.025225 -0.025452 0.540883 Mulliken charges: 1 1 S 0.345908 2 F -0.300502 3 F -0.300766 4 O -0.589230 5 N -0.289982 6 N -0.290189 7 N -0.521594 8 N -0.528158 9 N -0.531958 10 C 0.180965 11 C 0.276250 12 C -0.116692 13 C 0.238217 14 C -0.172247 15 C -0.380143 16 C 0.055542 17 C -0.398041 18 C 0.266648 19 C 0.281375 20 C 0.054737 21 C -0.155165 22 C -0.115901 23 C 0.031177 24 C -0.112339 25 C -0.145086 26 C -0.052195 27 C -0.186947 28 C 0.356002 29 C -0.190123 30 C -0.183031 31 C 0.334478 32 H 0.164087 33 H 0.189090 34 H 0.351652 35 H 0.172834 36 H 0.210649 37 H 0.165661 38 H 0.177290 39 H 0.176427 40 H 0.170880 41 H 0.178590 42 H 0.174006 43 H 0.177190 44 H 0.184593 45 H 0.184862 46 H 0.154894 47 H 0.152681 48 H 0.153602 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.345908 2 F -0.300502 3 F -0.300766 4 O -0.237577 5 N -0.289982 6 N -0.290189 7 N -0.521594 8 N -0.528158 9 N -0.531958 10 C 0.345052 11 C 0.465340 12 C 0.252764 13 C 0.238217 14 C 0.000587 15 C 0.081034 16 C 0.055542 17 C -0.187393 18 C 0.266648 19 C 0.281375 20 C 0.054737 21 C 0.010496 22 C 0.061389 23 C 0.031177 24 C 0.064088 25 C 0.025794 26 C -0.052195 27 C -0.008357 28 C 0.356002 29 C -0.016117 30 C -0.005841 31 C 0.334478 Electronic spatial extent (au): = 99888.7295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0669 Y= 0.9523 Z= -3.2750 Tot= 11.5805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4753 YY= -188.3475 ZZ= -230.9804 XY= -90.6438 XZ= -84.3403 YZ= -7.3591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4591 YY= 17.5869 ZZ= -25.0460 XY= -90.6438 XZ= -84.3403 YZ= -7.3591 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.3792 YYY= -4963.4676 ZZZ= -3859.9336 XYY= -943.1810 XXY= -1657.6655 XXZ= -1195.3181 XZZ= -944.5770 YZZ= -1543.1030 YYZ= -1190.9404 XYZ= -527.5098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.4311 YYYY= -91262.3745 ZZZZ= -58188.5699 XXXY= -2152.0032 XXXZ= -2761.1376 YYYX= -11058.6134 YYYZ= -26849.2911 ZZZX= -11851.0591 ZZZY= -23658.2141 XXYY= -15932.6957 XXZZ= -10709.0706 YYZZ= -21434.9858 XXYZ= -8352.3593 YYXZ= -4713.5271 ZZXY= -5101.7783 N-N= 3.123340387785D+03 E-N=-1.044630708518D+04 KE= 1.781245100591D+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 0.001035605 -0.000620095 0.000620458 2 9 0.001599401 -0.000508134 -0.000745915 3 9 0.003004552 -0.000903767 -0.001592766 4 8 0.003513204 0.000167671 0.000817254 5 7 0.001228415 0.001960188 -0.002082848 6 7 0.000807610 0.001458284 -0.001347393 7 7 0.002786197 0.000075632 0.001290461 8 7 0.002330950 0.000109031 -0.000646925 9 7 0.001198939 -0.000639616 0.001010372 10 6 0.002853927 0.000103075 0.001932352 11 6 -0.005414190 -0.002713624 -0.000393774 12 6 -0.002882401 -0.000965306 -0.000219637 13 6 -0.002335946 0.000653663 -0.000960847 14 6 -0.000053674 0.000512436 0.000084487 15 6 0.000262780 0.000206601 -0.000148423 16 6 -0.001934416 0.000502195 0.000359039 17 6 -0.000220188 0.000023280 -0.000188879 18 6 -0.000443299 0.000318393 -0.000122102 19 6 -0.001834756 0.001051676 -0.001718726 20 6 -0.000469812 0.000058811 -0.000357930 21 6 -0.000863166 0.000567247 0.000984176 22 6 -0.000201871 -0.000074340 0.001587427 23 6 -0.000197280 0.000104405 -0.000091748 24 6 0.001714904 -0.000604519 -0.000849242 25 6 0.000601216 -0.000103035 -0.000340766 26 6 -0.000160916 0.000242769 0.000541419 27 6 0.000624128 0.000198331 -0.000384115 28 6 -0.003565594 0.000997991 0.002081456 29 6 0.000513722 -0.000118874 -0.000368055 30 6 -0.000182439 0.000039494 0.000015643 31 6 -0.001272141 0.000410451 0.000600900 32 1 0.000401767 0.000023897 0.000278518 33 1 -0.000336459 -0.000072399 0.000394277 34 1 -0.001710961 -0.001635016 0.000669331 35 1 0.000384735 -0.000387984 0.000183821 36 1 -0.000427266 0.000183341 0.000110123 37 1 0.000215468 -0.000364444 0.000166865 38 1 -0.000587566 0.000247235 -0.000134802 39 1 -0.000127576 0.000029537 -0.000499815 40 1 0.000387337 -0.000315918 0.000061953 41 1 -0.000012759 -0.000257043 -0.000467525 42 1 -0.000386008 0.000168937 -0.000082828 43 1 0.000221848 -0.000004767 -0.000224224 44 1 0.000525089 -0.000227284 0.000533819 45 1 -0.000499091 0.000215443 -0.000385061 46 1 -0.000027854 -0.000441045 0.000065796 47 1 0.000196292 0.000374925 0.000027532 48 1 -0.000260456 -0.000047729 -0.000063134 ------------------------------------------------------------------- Cartesian Forces: Max 0.005414190 RMS 0.001123387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004769593 RMS 0.000726641 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=-8.16802096D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05433581 RMS(Int)= 0.00060475 Iteration 2 RMS(Cart)= 0.00103374 RMS(Int)= 0.00000900 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28479 -0.00054 0.00000 -0.00174 -0.00174 3.28305 R2 3.24011 -0.00089 0.00000 -0.00277 -0.00277 3.23734 R3 2.56050 -0.00182 0.00000 -0.00337 -0.00337 2.55713 R4 2.52903 0.00350 0.00000 0.00608 0.00608 2.53510 R5 2.64236 0.00256 0.00000 0.00556 0.00556 2.64791 R6 1.83970 0.00146 0.00000 0.00276 0.00276 1.84247 R7 2.54718 0.00181 0.00000 0.00293 0.00294 2.55012 R8 2.54703 -0.00292 0.00000 -0.00548 -0.00548 2.54155 R9 2.72223 0.00243 0.00000 0.00614 0.00614 2.72837 R10 2.49499 0.00034 0.00000 0.00060 0.00060 2.49559 R11 2.56417 0.00025 0.00000 0.00081 0.00081 2.56498 R12 2.48921 0.00477 0.00000 0.00775 0.00775 2.49696 R13 2.46143 0.00089 0.00000 0.00141 0.00141 2.46284 R14 2.60218 0.00046 0.00000 0.00103 0.00103 2.60321 R15 2.19536 0.00169 0.00000 0.00133 0.00133 2.19669 R16 2.04345 0.00049 0.00000 0.00136 0.00136 2.04481 R17 2.04361 -0.00014 0.00000 -0.00038 -0.00038 2.04322 R18 2.93458 -0.00011 0.00000 -0.00039 -0.00039 2.93419 R19 2.06391 -0.00068 0.00000 -0.00195 -0.00195 2.06197 R20 2.06349 -0.00035 0.00000 -0.00101 -0.00101 2.06247 R21 2.95692 -0.00094 0.00000 -0.00354 -0.00354 2.95338 R22 2.87879 0.00070 0.00000 0.00232 0.00232 2.88112 R23 2.89643 -0.00001 0.00000 -0.00002 -0.00002 2.89641 R24 2.83987 -0.00020 0.00000 -0.00062 -0.00062 2.83925 R25 2.06796 -0.00057 0.00000 -0.00164 -0.00164 2.06632 R26 2.06381 0.00023 0.00000 0.00066 0.00066 2.06446 R27 2.06605 -0.00037 0.00000 -0.00106 -0.00106 2.06499 R28 2.06512 0.00005 0.00000 0.00014 0.00014 2.06526 R29 2.59065 0.00028 0.00000 0.00053 0.00053 2.59117 R30 2.04152 0.00027 0.00000 0.00076 0.00076 2.04228 R31 2.77591 -0.00020 0.00000 -0.00056 -0.00056 2.77535 R32 2.70208 -0.00103 0.00000 -0.00251 -0.00251 2.69957 R33 2.64787 0.00116 0.00000 0.00254 0.00254 2.65041 R34 2.64667 0.00139 0.00000 0.00304 0.00304 2.64970 R35 2.61635 -0.00018 0.00000 -0.00036 -0.00036 2.61599 R36 2.05133 -0.00026 0.00000 -0.00073 -0.00073 2.05060 R37 2.64769 0.00117 0.00000 0.00257 0.00257 2.65026 R38 2.04998 -0.00004 0.00000 -0.00012 -0.00012 2.04986 R39 2.64581 0.00097 0.00000 0.00213 0.00213 2.64794 R40 2.61839 -0.00032 0.00000 -0.00066 -0.00066 2.61773 R41 2.05004 0.00006 0.00000 0.00018 0.00018 2.05022 R42 2.04900 -0.00001 0.00000 -0.00002 -0.00002 2.04898 R43 2.63552 0.00070 0.00000 0.00154 0.00154 2.63707 R44 2.63741 0.00010 0.00000 0.00025 0.00025 2.63766 R45 2.62010 -0.00012 0.00000 -0.00025 -0.00025 2.61985 R46 2.04634 -0.00006 0.00000 -0.00017 -0.00017 2.04617 R47 2.61967 -0.00010 0.00000 -0.00025 -0.00025 2.61942 R48 2.62786 -0.00014 0.00000 -0.00033 -0.00033 2.62753 R49 2.04871 0.00009 0.00000 0.00025 0.00025 2.04896 R50 2.61662 0.00031 0.00000 0.00064 0.00064 2.61726 R51 2.04945 -0.00008 0.00000 -0.00023 -0.00023 2.04923 A1 1.56306 0.00031 0.00000 0.00070 0.00071 1.56377 A2 1.86598 -0.00156 0.00000 -0.00969 -0.00969 1.85629 A3 1.91385 -0.00054 0.00000 -0.00301 -0.00301 1.91084 A4 2.10033 0.00179 0.00000 0.00756 0.00757 2.10790 A5 2.26789 -0.00124 0.00000 -0.00452 -0.00452 2.26337 A6 1.78418 0.00239 0.00000 0.00894 0.00895 1.79313 A7 1.78338 0.00099 0.00000 0.00579 0.00579 1.78917 A8 1.96180 -0.00109 0.00000 -0.00383 -0.00382 1.95798 A9 2.01442 -0.00247 0.00000 -0.01019 -0.01019 2.00423 A10 2.11997 0.00121 0.00000 0.00498 0.00498 2.12495 A11 2.14877 0.00125 0.00000 0.00522 0.00522 2.15399 A12 1.92892 -0.00037 0.00000 -0.00151 -0.00152 1.92740 A13 2.14588 -0.00022 0.00000 -0.00174 -0.00174 2.14414 A14 2.20838 0.00058 0.00000 0.00323 0.00323 2.21161 A15 1.96580 -0.00096 0.00000 -0.00394 -0.00394 1.96186 A16 1.90864 -0.00015 0.00000 -0.00389 -0.00388 1.90475 A17 1.85130 0.00078 0.00000 0.00717 0.00718 1.85848 A18 1.92474 0.00067 0.00000 0.00279 0.00278 1.92752 A19 1.91332 0.00004 0.00000 0.00117 0.00117 1.91449 A20 1.89768 -0.00038 0.00000 -0.00323 -0.00323 1.89445 A21 1.92254 0.00008 0.00000 -0.00317 -0.00322 1.91932 A22 1.92547 -0.00075 0.00000 -0.00818 -0.00823 1.91725 A23 1.86721 0.00052 0.00000 0.00782 0.00784 1.87505 A24 1.91168 -0.00022 0.00000 -0.00439 -0.00443 1.90725 A25 1.91134 -0.00030 0.00000 0.00105 0.00106 1.91240 A26 1.92521 0.00069 0.00000 0.00719 0.00720 1.93242 A27 1.94209 0.00054 0.00000 0.00122 0.00120 1.94329 A28 1.92901 -0.00150 0.00000 -0.01167 -0.01166 1.91735 A29 1.88492 0.00047 0.00000 0.00563 0.00563 1.89056 A30 1.91195 0.00061 0.00000 0.00107 0.00105 1.91300 A31 1.90544 -0.00046 0.00000 0.00057 0.00056 1.90599 A32 1.88936 0.00034 0.00000 0.00343 0.00345 1.89281 A33 1.91877 0.00046 0.00000 0.00378 0.00378 1.92255 A34 1.93068 -0.00047 0.00000 -0.00416 -0.00416 1.92652 A35 1.92973 0.00011 0.00000 0.00106 0.00105 1.93078 A36 1.89881 -0.00008 0.00000 -0.00125 -0.00125 1.89756 A37 1.89355 -0.00002 0.00000 0.00236 0.00234 1.89589 A38 1.89149 -0.00001 0.00000 -0.00177 -0.00178 1.88971 A39 1.98183 0.00041 0.00000 0.00184 0.00182 1.98365 A40 2.13496 0.00113 0.00000 0.00450 0.00447 2.13943 A41 2.16616 -0.00153 0.00000 -0.00608 -0.00611 2.16005 A42 1.92789 -0.00018 0.00000 -0.00105 -0.00105 1.92683 A43 2.11019 -0.00029 0.00000 -0.00180 -0.00180 2.10839 A44 2.24474 0.00047 0.00000 0.00297 0.00297 2.24770 A45 1.99012 0.00055 0.00000 0.00235 0.00235 1.99247 A46 2.08774 -0.00022 0.00000 -0.00092 -0.00092 2.08682 A47 2.20519 -0.00033 0.00000 -0.00138 -0.00138 2.20380 A48 2.11724 -0.00043 0.00000 -0.00176 -0.00176 2.11549 A49 2.09232 -0.00011 0.00000 -0.00048 -0.00048 2.09183 A50 2.07362 0.00053 0.00000 0.00225 0.00225 2.07587 A51 2.10929 -0.00033 0.00000 -0.00131 -0.00132 2.10798 A52 2.09591 0.00049 0.00000 0.00270 0.00270 2.09861 A53 2.07777 -0.00016 0.00000 -0.00132 -0.00132 2.07644 A54 2.09247 -0.00059 0.00000 -0.00244 -0.00244 2.09003 A55 2.10264 -0.00037 0.00000 -0.00290 -0.00290 2.09975 A56 2.08802 0.00096 0.00000 0.00535 0.00535 2.09337 A57 2.09510 -0.00043 0.00000 -0.00182 -0.00182 2.09329 A58 2.09872 -0.00082 0.00000 -0.00334 -0.00334 2.09537 A59 2.08936 0.00125 0.00000 0.00516 0.00516 2.09452 A60 2.09363 -0.00089 0.00000 -0.00390 -0.00390 2.08973 A61 2.08825 0.00097 0.00000 0.00517 0.00517 2.09342 A62 2.10131 -0.00007 0.00000 -0.00128 -0.00128 2.10003 A63 2.10793 0.00003 0.00000 0.00026 0.00026 2.10819 A64 2.07903 0.00049 0.00000 0.00300 0.00300 2.08203 A65 2.09621 -0.00052 0.00000 -0.00327 -0.00327 2.09294 A66 2.09791 0.00085 0.00000 0.00334 0.00334 2.10124 A67 2.14081 -0.00025 0.00000 -0.00104 -0.00104 2.13977 A68 2.04427 -0.00060 0.00000 -0.00224 -0.00224 2.04203 A69 2.09514 0.00003 0.00000 0.00021 0.00020 2.09535 A70 2.08364 0.00038 0.00000 0.00236 0.00235 2.08600 A71 2.10437 -0.00041 0.00000 -0.00252 -0.00253 2.10184 A72 2.07350 -0.00060 0.00000 -0.00234 -0.00235 2.07115 A73 2.07598 0.00013 0.00000 0.00055 0.00055 2.07654 A74 2.13371 0.00047 0.00000 0.00179 0.00179 2.13550 A75 2.06508 -0.00034 0.00000 -0.00165 -0.00165 2.06343 A76 2.09559 0.00060 0.00000 0.00348 0.00348 2.09908 A77 2.12251 -0.00026 0.00000 -0.00183 -0.00183 2.12068 A78 2.08186 0.00008 0.00000 0.00032 0.00032 2.08218 A79 2.12239 -0.00035 0.00000 -0.00209 -0.00209 2.12030 A80 2.07893 0.00027 0.00000 0.00177 0.00177 2.08070 A81 2.08466 -0.00046 0.00000 -0.00188 -0.00188 2.08278 A82 2.05221 0.00009 0.00000 0.00030 0.00029 2.05250 A83 2.14631 0.00037 0.00000 0.00158 0.00158 2.14789 A84 3.13966 0.00012 0.00000 0.00666 0.00666 3.14633 A85 3.14459 -0.00014 0.00000 -0.00805 -0.00805 3.13654 D1 -0.00070 -0.00003 0.00000 -0.00294 -0.00295 -0.00365 D2 3.11845 0.00011 0.00000 0.00892 0.00897 3.12741 D3 0.00740 0.00002 0.00000 0.00189 0.00189 0.00930 D4 -3.10735 -0.00008 0.00000 -0.00263 -0.00262 -3.10997 D5 1.18138 0.00082 0.00000 0.05284 0.05285 1.23423 D6 -0.93122 0.00153 0.00000 0.06572 0.06570 -0.86552 D7 -3.02568 0.00080 0.00000 0.05695 0.05696 -2.96872 D8 0.00521 -0.00001 0.00000 -0.00097 -0.00097 0.00424 D9 3.10102 -0.00005 0.00000 -0.00043 -0.00043 3.10059 D10 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-0.00165 -0.00164 0.01066 D29 3.13711 0.00003 0.00000 0.00114 0.00114 3.13825 D30 0.87250 0.00093 0.00000 0.06259 0.06259 0.93509 D31 2.99333 -0.00010 0.00000 0.04754 0.04754 3.04087 D32 -1.17646 0.00042 0.00000 0.05430 0.05430 -1.12216 D33 3.01004 0.00055 0.00000 0.05683 0.05683 3.06687 D34 -1.15232 -0.00048 0.00000 0.04178 0.04178 -1.11054 D35 0.96108 0.00005 0.00000 0.04855 0.04855 1.00962 D36 -1.18431 0.00053 0.00000 0.05531 0.05531 -1.12900 D37 0.93652 -0.00050 0.00000 0.04026 0.04026 0.97678 D38 3.04991 0.00002 0.00000 0.04703 0.04703 3.09694 D39 -1.03206 -0.00046 0.00000 -0.02165 -0.02164 -1.05369 D40 1.09632 -0.00035 0.00000 -0.02753 -0.02750 1.06882 D41 -3.12307 -0.00051 0.00000 -0.02665 -0.02664 3.13347 D42 3.13207 0.00007 0.00000 -0.00960 -0.00962 3.12245 D43 -1.02274 0.00019 0.00000 -0.01548 -0.01549 -1.03823 D44 1.04105 0.00002 0.00000 -0.01460 -0.01463 1.02642 D45 1.02708 0.00015 0.00000 -0.01264 -0.01264 1.01444 D46 -3.12773 0.00026 0.00000 -0.01851 -0.01851 3.13695 D47 -1.06393 0.00010 0.00000 -0.01763 -0.01765 -1.08158 D48 -0.02767 0.00001 0.00000 0.02472 0.02474 -0.00294 D49 3.13598 -0.00003 0.00000 0.02163 0.02164 -3.12556 D50 2.05570 0.00024 0.00000 0.02603 0.02603 2.08173 D51 -1.06384 0.00019 0.00000 0.02294 0.02294 -1.04090 D52 -2.12230 0.00021 0.00000 0.02580 0.02579 -2.09651 D53 1.04135 0.00017 0.00000 0.02271 0.02270 1.06404 D54 0.99845 -0.00040 0.00000 0.00092 0.00092 0.99936 D55 3.09590 -0.00051 0.00000 -0.00086 -0.00086 3.09503 D56 -1.09186 -0.00075 0.00000 -0.00510 -0.00510 -1.09696 D57 -1.13980 0.00071 0.00000 0.01412 0.01413 -1.12567 D58 0.95765 0.00060 0.00000 0.01234 0.01235 0.97000 D59 3.05308 0.00036 0.00000 0.00810 0.00811 3.06118 D60 3.07725 0.00021 0.00000 0.00899 0.00899 3.08624 D61 -1.10848 0.00011 0.00000 0.00722 0.00721 -1.10127 D62 0.98694 -0.00013 0.00000 0.00298 0.00297 0.98992 D63 2.35729 0.00008 0.00000 0.02552 0.02552 2.38281 D64 -0.80915 0.00027 0.00000 0.03878 0.03877 -0.77038 D65 -1.77988 0.00018 0.00000 0.02001 0.02002 -1.75986 D66 1.33686 0.00037 0.00000 0.03327 0.03327 1.37014 D67 0.29621 0.00018 0.00000 0.02333 0.02334 0.31955 D68 -2.87023 0.00036 0.00000 0.03659 0.03659 -2.83364 D69 -0.01258 -0.00002 0.00000 -0.00061 -0.00062 -0.01319 D70 -3.13605 -0.00007 0.00000 -0.00363 -0.00363 -3.13968 D71 3.09954 0.00008 0.00000 0.00425 0.00425 3.10380 D72 -0.02393 0.00003 0.00000 0.00123 0.00124 -0.02269 D73 2.86340 0.00000 0.00000 0.00118 0.00118 2.86458 D74 -0.28177 0.00004 0.00000 0.00328 0.00328 -0.27849 D75 -0.29723 0.00006 0.00000 0.00437 0.00437 -0.29286 D76 2.84078 0.00010 0.00000 0.00648 0.00648 2.84725 D77 3.12547 0.00006 0.00000 0.00292 0.00292 3.12839 D78 -0.03851 0.00014 0.00000 0.00649 0.00650 -0.03201 D79 -0.01258 0.00002 0.00000 0.00084 0.00084 -0.01174 D80 3.10664 0.00010 0.00000 0.00442 0.00442 3.11105 D81 -3.12851 -0.00007 0.00000 -0.00323 -0.00323 -3.13174 D82 0.00633 -0.00010 0.00000 -0.00463 -0.00463 0.00169 D83 0.00959 -0.00003 0.00000 -0.00118 -0.00118 0.00841 D84 -3.13876 -0.00006 0.00000 -0.00258 -0.00258 -3.14135 D85 0.00632 0.00001 0.00000 0.00049 0.00048 0.00680 D86 3.13751 0.00004 0.00000 0.00152 0.00151 3.13903 D87 -3.11312 -0.00008 0.00000 -0.00310 -0.00310 -3.11622 D88 0.01807 -0.00005 0.00000 -0.00207 -0.00207 0.01600 D89 3.14154 -0.00003 0.00000 -0.00136 -0.00136 3.14018 D90 0.00307 -0.00003 0.00000 -0.00149 -0.00149 0.00158 D91 0.01026 -0.00005 0.00000 -0.00234 -0.00234 0.00792 D92 -3.12821 -0.00005 0.00000 -0.00247 -0.00247 -3.13068 D93 3.13871 0.00002 0.00000 0.00102 0.00102 3.13972 D94 -0.00064 0.00006 0.00000 0.00273 0.00273 0.00209 D95 -0.00602 0.00002 0.00000 0.00115 0.00115 -0.00486 D96 3.13783 0.00006 0.00000 0.00286 0.00286 3.14069 D97 -0.00040 0.00001 0.00000 0.00019 0.00019 -0.00021 D98 -3.13516 0.00003 0.00000 0.00158 0.00158 -3.13359 D99 3.13893 -0.00003 0.00000 -0.00152 -0.00152 3.13741 D100 0.00416 -0.00000 0.00000 -0.00013 -0.00013 0.00403 D101 -3.12235 -0.00005 0.00000 -0.00267 -0.00268 -3.12503 D102 0.01142 0.00012 0.00000 0.00471 0.00472 0.01614 D103 -0.00162 -0.00000 0.00000 0.00026 0.00026 -0.00137 D104 3.13215 0.00017 0.00000 0.00764 0.00765 3.13980 D105 -0.01664 0.00010 0.00000 0.00455 0.00454 -0.01210 D106 3.12095 0.00006 0.00000 0.00264 0.00264 3.12359 D107 -3.13681 0.00004 0.00000 0.00148 0.00148 -3.13533 D108 0.00078 -0.00000 0.00000 -0.00042 -0.00042 0.00036 D109 -3.14034 -0.00002 0.00000 -0.00102 -0.00102 -3.14136 D110 0.00138 0.00000 0.00000 -0.00000 -0.00001 0.00137 D111 0.00917 -0.00020 0.00000 -0.00851 -0.00850 0.00066 D112 -3.13230 -0.00017 0.00000 -0.00750 -0.00749 -3.13979 D113 3.14153 0.00003 0.00000 0.00091 0.00092 -3.14074 D114 -0.00173 0.00004 0.00000 0.00178 0.00179 0.00006 D115 -0.00019 -0.00000 0.00000 -0.00010 -0.00010 -0.00029 D116 3.13974 0.00002 0.00000 0.00077 0.00077 3.14051 D117 -0.00068 -0.00000 0.00000 -0.00005 -0.00005 -0.00073 D118 -3.14108 -0.00002 0.00000 -0.00063 -0.00064 3.14147 D119 -3.14057 -0.00002 0.00000 -0.00094 -0.00094 -3.14152 D120 0.00221 -0.00004 0.00000 -0.00152 -0.00152 0.00069 D121 3.13804 -0.00004 0.00000 -0.00155 -0.00155 3.13649 D122 0.00038 0.00000 0.00000 0.00032 0.00032 0.00070 D123 -0.00471 -0.00002 0.00000 -0.00099 -0.00099 -0.00570 D124 3.14081 0.00002 0.00000 0.00089 0.00089 -3.14149 Item Value Threshold Converged? Maximum Force 0.004770 0.000002 NO RMS Force 0.000727 0.000001 NO Maximum Displacement 0.217599 0.000006 NO RMS Displacement 0.054352 0.000004 NO Predicted change in Energy=-4.287090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.987086 7.926876 6.675081 2 9 0 -1.974756 10.862296 2.817746 3 9 0 2.379280 9.353627 -0.032416 4 8 0 1.044837 8.389264 4.475784 5 7 0 1.101150 11.161683 5.111108 6 7 0 2.093611 10.885951 5.982914 7 7 0 2.720619 12.535300 4.576313 8 7 0 -0.497623 7.382329 6.475667 9 7 0 3.810176 4.305403 11.961578 10 6 0 3.039985 11.734516 5.624690 11 6 0 1.493958 12.143516 4.280115 12 6 0 -0.127940 10.404319 5.127320 13 6 0 -0.077739 9.174331 4.181003 14 6 0 -1.379422 8.328980 4.364113 15 6 0 -1.391565 7.114036 3.429783 16 6 0 -1.493180 7.869545 5.790081 17 6 0 -2.194764 7.246339 8.032986 18 6 0 -0.870052 7.028617 7.753889 19 6 0 3.012591 4.767679 11.253463 20 6 0 0.127678 6.456648 8.667300 21 6 0 -0.105878 6.389096 10.048601 22 6 0 0.834255 5.833973 10.899684 23 6 0 2.038896 5.339788 10.378612 24 6 0 2.288165 5.410665 9.001553 25 6 0 1.338378 5.964753 8.159061 26 6 0 0.060758 9.645660 2.737694 27 6 0 1.171718 9.276768 1.978063 28 6 0 1.300250 9.725475 0.672633 29 6 0 0.355624 10.543772 0.073094 30 6 0 -0.756052 10.920489 0.818445 31 6 0 -0.882558 10.469816 2.121941 32 1 0 3.989479 11.779981 6.141665 33 1 0 0.861123 12.537076 3.496737 34 1 0 0.866743 7.967792 5.336744 35 1 0 -2.238133 8.966461 4.136387 36 1 0 -2.740347 7.027603 8.939885 37 1 0 -1.023244 6.789184 10.467983 38 1 0 0.646707 5.787795 11.967089 39 1 0 3.220770 5.028818 8.599666 40 1 0 1.525004 6.014331 7.092121 41 1 0 1.929756 8.639606 2.416051 42 1 0 0.490751 10.875794 -0.950198 43 1 0 -1.527190 11.559137 0.402026 44 1 0 -0.956114 11.060686 4.855461 45 1 0 -0.272680 10.070907 6.156432 46 1 0 -0.508881 6.494902 3.605929 47 1 0 -2.284760 6.509039 3.603795 48 1 0 -1.391662 7.432386 2.384292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.951822 0.000000 3 F 8.707699 5.418222 0.000000 4 O 4.615963 4.240627 4.799437 0.000000 5 N 5.442762 3.848420 5.599868 2.844840 0.000000 6 N 5.920194 5.154654 6.214002 3.099163 1.349464 7 N 7.630222 5.285645 5.610699 4.473026 2.189865 8 N 2.556115 5.260463 7.383612 2.718939 4.324536 9 N 9.341567 12.651796 13.091521 8.964493 10.063615 10 C 7.206041 5.812687 6.173168 4.060949 2.085902 11 C 6.602702 3.976434 5.212025 3.786081 1.344932 12 C 4.087542 2.992424 5.832065 2.420816 1.443789 13 C 4.029996 2.882078 4.880778 1.401214 2.490871 14 C 2.843738 3.027105 5.874284 2.427578 3.838678 15 C 3.706529 3.842415 5.587653 2.942173 5.042215 16 C 1.737316 4.245380 7.148421 2.904998 4.246142 17 C 1.713128 6.349983 9.508589 4.945198 5.893246 18 C 2.540182 6.346887 8.751593 4.032882 5.286981 19 C 8.181578 11.540334 12.198486 7.932520 9.070029 20 C 3.978977 7.618874 9.441782 4.705847 5.977584 21 C 4.695398 8.705601 10.797748 6.031675 6.972327 22 C 6.068785 9.924328 11.588178 6.916671 7.871679 23 C 6.757933 10.186962 11.163166 6.717949 7.906986 24 C 6.290633 9.280746 9.857375 5.558822 7.044060 25 C 4.976119 7.968214 8.925707 4.419384 6.029459 26 C 5.267503 2.372747 3.624133 2.359639 3.002304 27 C 6.417152 3.622052 2.346516 2.653747 3.657028 28 C 7.592469 4.076706 1.341519 4.039140 4.669303 29 C 7.849082 3.614587 2.350056 4.949808 5.130225 30 C 6.945461 2.342185 3.606844 4.798586 4.683410 31 C 5.623759 1.353174 4.065307 3.685665 3.653614 32 H 7.987704 6.889317 6.826362 4.789889 3.128384 33 H 6.794448 3.362756 4.989396 4.265751 2.134365 34 H 4.079806 4.774685 5.747711 0.974991 3.210420 35 H 2.843701 2.324300 6.232922 3.350558 4.113379 36 H 2.449267 7.264406 10.588822 6.009155 6.819623 37 H 4.420082 8.719045 11.331898 6.537864 7.233804 38 H 6.766496 10.785783 12.637448 7.940139 8.722940 39 H 7.116196 9.718722 9.691486 5.747494 7.367148 40 H 4.918405 7.349923 7.914525 3.565963 5.531664 41 H 6.543903 4.510756 2.589766 2.255716 3.782960 42 H 8.884614 4.502922 2.593427 5.994258 6.098668 43 H 7.394312 2.553744 4.507052 5.767055 5.407550 44 H 4.154110 2.286760 6.158753 3.359234 2.075546 45 H 3.497694 3.830168 6.771206 2.718152 2.042035 46 H 4.196635 4.673772 5.454479 2.599864 5.161066 47 H 3.454898 4.434503 6.562544 3.921967 5.948400 48 H 4.604430 3.506018 4.873566 3.350594 5.249504 6 7 8 9 10 6 N 0.000000 7 N 2.256550 0.000000 8 N 4.385506 6.365354 0.000000 9 N 9.055089 11.111277 7.623636 0.000000 10 C 1.320610 1.357329 5.672773 9.794951 0.000000 11 C 2.200131 1.321334 5.608542 11.216317 2.089345 12 C 2.428847 3.599858 3.329733 9.970588 3.471678 13 C 3.300194 4.391262 2.941607 9.967933 4.284738 14 C 4.606579 5.877797 2.476363 10.042040 5.719955 15 C 5.735178 6.900340 3.185674 10.379694 6.767946 16 C 4.690517 6.403015 1.303281 8.883471 5.959441 17 C 5.986629 8.005166 2.307385 7.755143 7.303850 18 C 5.176743 7.301607 1.377559 6.857484 6.478222 19 C 8.127512 10.247220 6.479609 1.162440 8.956599 20 C 5.539814 7.772356 2.459907 5.388962 6.752400 21 C 6.448974 8.701197 3.729053 4.830811 7.618462 22 C 7.161220 9.404848 4.872702 3.510022 8.216277 23 C 7.077081 9.268592 5.083196 2.590978 8.030847 24 C 6.255300 8.398225 4.245960 3.507117 7.208296 25 C 5.433616 7.610437 2.866049 4.829323 6.527532 26 C 4.025203 4.336519 4.405325 11.298518 4.644766 27 C 4.413410 4.446125 5.157910 11.460650 4.777953 28 C 5.493196 5.015105 6.511365 12.771734 5.620123 29 C 6.169575 5.462451 7.191362 13.863161 6.280436 30 C 5.898602 5.368094 6.677538 13.739695 6.178392 31 C 4.892634 4.824215 5.351232 12.523586 5.408795 32 H 2.102097 2.151939 6.291660 9.474854 1.082068 33 H 3.228981 2.150166 6.106687 12.170082 3.149560 34 H 3.230849 4.987708 1.871205 8.121904 4.358222 35 H 5.085086 6.125305 3.318294 10.933486 6.142939 36 H 6.855485 8.899305 3.350823 7.710406 8.158296 37 H 6.827454 9.041357 4.070220 5.635773 8.026433 38 H 7.993440 10.220250 5.831617 3.493572 9.017611 39 H 6.513362 8.531400 4.886393 3.489009 7.338226 40 H 5.028552 7.090968 2.518423 5.643940 6.096642 41 H 4.218462 4.524226 4.894221 10.650746 4.594174 42 H 7.115990 6.186162 8.265873 14.862792 7.103883 43 H 6.686531 6.035018 7.442772 14.653579 6.940177 44 H 3.256149 3.971243 4.045440 10.901755 4.124872 45 H 2.508733 4.186866 2.716792 9.143876 3.744876 46 H 5.630660 6.917927 3.003839 9.657382 6.642544 47 H 6.632321 7.894012 3.493442 10.576237 7.729329 48 H 6.084761 6.910538 4.188217 11.338499 6.974811 11 12 13 14 15 11 C 0.000000 12 C 2.524503 0.000000 13 C 3.360969 1.552709 0.000000 14 C 4.776406 2.540812 1.562859 0.000000 15 C 5.860459 3.912076 2.556421 1.532713 0.000000 16 C 5.428611 2.954354 2.508998 1.502467 2.480348 17 C 7.188397 4.763139 4.799659 3.911205 4.674624 18 C 6.619504 4.341078 4.242329 3.666194 4.356278 19 C 10.263372 8.897431 8.887542 8.912675 9.279652 20 C 7.311264 5.308569 5.249272 4.928934 5.492890 21 C 8.303508 6.351497 6.495154 6.139908 6.781392 22 C 9.168655 7.425231 7.558464 7.337513 7.898876 23 C 9.153105 7.610566 7.589085 7.536203 7.949984 24 C 8.261599 6.766375 6.557467 6.593452 6.891045 25 C 7.297091 5.572368 5.303935 5.232364 5.580279 26 C 3.266866 2.514255 1.524622 2.540276 2.999558 27 C 3.690736 3.588635 2.534676 3.619372 3.654493 28 C 4.347226 4.727027 3.809366 4.770520 4.654821 29 C 4.642630 5.079220 4.351792 5.131134 5.107164 30 C 4.305985 4.384901 3.849153 4.435795 4.659619 31 C 3.620334 3.099362 2.562373 3.139648 3.637416 32 H 3.134510 4.458081 5.213048 6.625270 7.621088 33 H 1.081227 2.861066 3.557771 4.845664 5.872687 34 H 4.352762 2.640060 1.919249 2.474212 3.076582 35 H 4.903349 2.739031 2.170830 1.093447 2.155794 36 H 8.112667 5.723857 5.860450 4.948069 5.673439 37 H 8.561244 6.511026 6.790362 6.305162 7.055314 38 H 10.010125 8.288234 8.521536 8.268498 8.876884 39 H 8.500549 7.222677 6.898552 7.070555 7.235292 40 H 6.743534 5.085731 4.585738 4.608179 4.809204 41 H 3.992749 3.833967 2.725990 3.852544 3.792914 42 H 5.474461 6.127095 5.435751 6.182695 6.072741 43 H 4.950597 5.061611 4.697753 5.114087 5.380022 44 H 2.739781 1.091145 2.187412 2.807638 4.218793 45 H 3.307157 1.091415 2.178111 2.733422 4.174877 46 H 6.030981 4.212277 2.774154 2.167146 1.092467 47 H 6.817877 4.705975 3.508260 2.170231 1.092748 48 H 5.840864 4.237166 2.826471 2.173413 1.092886 16 17 18 19 20 16 C 0.000000 17 C 2.431302 0.000000 18 C 2.225306 1.371189 0.000000 19 C 7.731241 6.605435 5.695066 0.000000 20 C 3.591914 2.533714 1.468651 4.226533 0.000000 21 C 4.717131 3.026717 2.501730 3.715580 1.402535 22 C 5.972314 4.403146 3.771984 2.450977 2.422914 23 C 6.319006 5.201997 4.266532 1.428550 2.797985 24 C 5.536986 4.940089 3.761486 2.451392 2.423533 25 C 4.154277 3.760513 2.484580 3.716355 1.402163 26 C 3.858286 6.235723 5.733893 10.248235 6.733089 27 C 4.859366 7.219276 6.525578 10.476342 7.334098 28 C 6.118496 8.516809 7.882096 11.809565 8.716355 29 C 6.576740 8.985401 8.535409 12.861702 9.519292 30 C 5.879523 8.223070 7.953618 12.686581 9.072562 31 C 4.537568 6.859530 6.600064 11.448635 7.743889 32 H 6.743491 7.897840 6.984968 8.732535 7.044872 33 H 5.708591 7.609724 7.173802 11.187455 8.015252 34 H 2.405079 4.142831 3.121073 7.060662 3.731270 35 H 2.119643 4.259599 4.325876 9.790436 5.694330 36 H 3.490782 1.080727 2.214631 6.599712 2.936982 37 H 4.823980 2.740559 2.728938 4.581640 2.162790 38 H 6.860629 5.067394 4.646640 2.673444 3.406665 39 H 6.179387 5.879332 4.631346 2.674729 3.407417 40 H 3.774462 4.029857 2.683842 4.591712 2.151593 41 H 4.867604 7.106534 6.239129 9.708975 6.862281 42 H 7.642309 10.053982 9.613204 13.877972 10.590418 43 H 6.530344 8.790759 8.660677 13.582607 9.853362 44 H 3.368283 5.116655 4.966474 9.812593 6.074692 45 H 2.543585 3.897954 3.487728 8.055864 4.419005 46 H 2.762066 4.796425 4.197722 8.594698 5.101386 47 H 2.693960 4.491040 4.415273 9.466344 5.609071 48 H 3.435232 5.708532 5.409961 10.254770 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.384324 0.000000 23 C 2.410396 1.402460 0.000000 24 C 2.790176 2.428157 1.401232 0.000000 25 C 2.415844 2.789669 2.409919 1.385244 0.000000 26 C 8.005144 9.041312 8.990950 7.882414 6.676272 27 C 8.666285 9.568805 9.317780 8.094604 7.014411 28 C 10.050741 10.952328 10.676417 9.432098 8.378012 29 C 10.815963 11.816359 11.666986 10.478592 9.344308 30 C 10.303011 11.403205 11.417213 10.324179 9.101132 31 C 8.949159 10.074088 10.150108 9.109202 7.853342 32 H 7.816504 8.243130 7.951892 7.186210 6.701873 33 H 9.036574 9.986788 10.027378 9.117301 8.072204 34 H 5.063583 5.958233 5.805237 4.689367 3.492861 35 H 6.792908 8.061900 8.391132 7.536637 6.163083 36 H 2.928715 4.247746 5.268759 5.282446 4.286646 37 H 1.085132 2.132861 3.389017 3.875069 3.404125 38 H 2.146752 1.084740 2.159203 3.410428 3.874377 39 H 3.875095 3.410838 2.158282 1.084930 2.147908 40 H 3.397205 3.873912 3.394129 2.143072 1.084273 41 H 8.213673 9.002429 8.619924 7.343252 6.362919 42 H 11.893697 12.882455 12.703781 11.495029 10.383420 43 H 11.036570 12.188304 12.285338 11.238884 9.983998 44 H 7.036715 8.188808 8.497291 7.722575 6.492072 45 H 5.360273 6.455644 6.749346 6.030795 4.844226 46 H 6.456131 7.445784 7.327666 6.173475 4.942109 47 H 6.804222 7.963288 8.121532 7.159180 5.845838 48 H 7.841131 8.945475 8.947450 7.836877 6.554009 26 27 28 29 30 26 C 0.000000 27 C 1.395476 0.000000 28 C 2.409810 1.386364 0.000000 29 C 2.827304 2.429036 1.386136 0.000000 30 C 2.444563 2.786185 2.382791 1.390427 0.000000 31 C 1.395791 2.379940 2.723818 2.395065 1.384995 32 H 5.619359 5.616177 6.431427 7.180576 7.182998 33 H 3.094676 3.610048 4.009176 3.993760 3.521627 34 H 3.196859 3.617619 5.003129 5.882425 5.636214 35 H 2.775347 4.047435 5.009375 5.072064 4.125958 36 H 7.291610 8.296383 9.589181 10.028383 9.222244 37 H 8.312153 9.115080 10.486625 11.137860 10.500127 38 H 10.020389 10.593829 11.979031 12.812930 12.353322 39 H 8.103309 8.129534 9.411952 10.551124 10.539179 40 H 5.855903 6.076339 7.418418 8.435048 8.284480 41 H 2.146800 1.082788 2.148231 3.404877 3.868893 42 H 3.911353 3.405189 2.147581 1.084263 2.164397 43 H 3.411499 3.870039 3.380822 2.164290 1.084403 44 H 2.742492 3.998681 4.936599 4.985869 4.044401 45 H 3.461182 4.491738 5.715372 6.133952 5.426744 46 H 3.317468 3.634988 4.723746 5.442577 5.236122 47 H 4.011231 4.717050 5.638214 5.976332 5.436544 48 H 2.670767 3.183973 3.928666 4.251513 3.875917 31 32 33 34 35 31 C 0.000000 32 H 6.450695 0.000000 33 H 3.033818 4.165988 0.000000 34 H 4.433412 4.993212 4.925851 0.000000 35 H 2.855810 7.121810 4.771145 3.475407 0.000000 36 H 7.860316 8.700902 8.541238 5.184369 5.204323 37 H 9.122679 8.291712 9.229701 5.593817 6.804822 38 H 11.008493 9.000888 10.832620 6.983000 8.930068 39 H 9.402270 7.225710 9.379859 4.982537 8.076231 40 H 7.095801 6.341903 7.477549 2.707521 5.622511 41 H 3.368276 5.290048 4.183315 3.179902 4.520806 42 H 3.389519 7.959471 4.761540 6.937110 6.079943 43 H 2.135481 7.964036 4.029595 6.555922 4.601398 44 H 2.797619 5.160485 2.707067 3.622214 2.558596 45 H 4.099781 4.592076 3.800195 2.528491 3.027108 46 H 4.259318 7.388996 6.196507 2.656589 3.062728 47 H 4.455313 8.578443 6.800387 3.881113 2.514906 48 H 3.090953 7.872491 5.689502 3.755533 2.477849 36 37 38 39 40 36 H 0.000000 37 H 2.310925 0.000000 38 H 4.708846 2.457404 0.000000 39 H 6.296492 4.959955 4.305971 0.000000 40 H 4.757538 4.300048 4.958633 2.473772 0.000000 41 H 8.183449 8.773704 10.049944 7.276098 5.377874 42 H 11.093346 12.221597 13.884105 11.525625 9.454227 43 H 9.741745 11.150333 13.106675 11.506063 9.209676 44 H 6.010971 7.053414 8.997093 8.237042 6.051801 45 H 4.806109 5.470148 7.276954 6.602745 4.534643 46 H 5.806401 6.887594 8.470206 6.402898 4.064625 47 H 5.380550 6.984768 8.891478 7.580279 5.189167 48 H 6.705118 8.117605 9.934266 8.104477 5.716772 41 42 43 44 45 41 H 0.000000 42 H 4.289861 0.000000 43 H 4.952821 2.523401 0.000000 44 H 4.487827 5.986091 4.517484 0.000000 45 H 4.570536 7.192696 6.074687 1.771799 0.000000 46 H 3.458688 6.399201 6.078521 4.754758 4.398711 47 H 4.869517 6.892813 6.027332 4.904024 4.821962 48 H 3.534149 5.149695 4.580155 4.411455 4.737399 46 47 48 46 H 0.000000 47 H 1.775936 0.000000 48 H 1.774986 1.771266 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306949 0.0731743 0.0659903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8258995838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.044444 -0.016430 0.021351 Rot= 0.999999 0.000649 0.000476 -0.000852 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2084. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3489 3349. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2084. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2274 193. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75121410 A.U. after 11 cycles NFock= 11 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 0.001031774 -0.000494066 -0.000524163 2 9 0.000055394 -0.000613017 -0.000218691 3 9 0.000859391 -0.000311483 -0.000464783 4 8 0.002818029 0.002585035 -0.003534867 5 7 0.002757101 0.000762718 0.001075318 6 7 -0.000437954 -0.001340204 0.001241690 7 7 0.000743344 0.001442135 -0.000632109 8 7 -0.001106358 -0.001127623 0.001325193 9 7 -0.000136146 -0.000200594 0.000202140 10 6 -0.002522512 -0.000134790 -0.001603687 11 6 -0.000040421 -0.000500024 0.000517411 12 6 -0.000358691 -0.000145206 -0.000454626 13 6 -0.000255560 0.000172531 0.000061974 14 6 0.000582323 -0.000010206 -0.000570786 15 6 -0.000257886 -0.000006245 -0.000112724 16 6 -0.002767907 0.001228246 0.000120735 17 6 0.000492957 0.000044945 -0.000219128 18 6 0.000192833 -0.000314716 0.000938803 19 6 0.000458948 0.000323967 -0.000316646 20 6 0.000189513 -0.000102511 -0.000022459 21 6 -0.000123243 0.000099783 -0.000294854 22 6 0.000433485 -0.000223637 0.000059331 23 6 -0.000586385 0.000018052 0.000132118 24 6 0.000355389 -0.000212428 0.000242143 25 6 -0.000470508 0.000290431 0.000112669 26 6 0.000009100 -0.000458764 0.000339810 27 6 -0.000095008 -0.000190076 0.000116262 28 6 -0.001289241 0.000468425 0.000889605 29 6 0.000491447 -0.000160244 -0.000326159 30 6 -0.000081175 -0.000020277 0.000111390 31 6 -0.000599086 0.000067670 0.000289714 32 1 -0.000227721 -0.000065995 -0.000095157 33 1 0.000325067 0.000274947 0.000059265 34 1 -0.000643774 -0.001497471 0.001956827 35 1 -0.000137944 0.000149847 -0.000148388 36 1 -0.000007890 0.000058094 -0.000116101 37 1 0.000023836 -0.000055371 -0.000021576 38 1 0.000001129 0.000001504 -0.000087170 39 1 -0.000104363 0.000027361 0.000037288 40 1 0.000088878 -0.000166827 0.000061686 41 1 0.000077486 -0.000080907 0.000037262 42 1 -0.000129028 0.000041557 0.000047811 43 1 0.000034181 0.000005140 -0.000052224 44 1 0.000384341 0.000320682 0.000001039 45 1 0.000184356 0.000094373 -0.000215334 46 1 -0.000071125 0.000002109 -0.000002618 47 1 -0.000098894 -0.000091731 -0.000015906 48 1 -0.000041483 0.000044861 0.000072669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534867 RMS 0.000766107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003092425 RMS 0.000627805 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.27D-04 DEPred=-4.29D-04 R= 5.30D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 5.0454D-01 6.7260D-01 Trust test= 5.30D-01 RLast= 2.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00221 0.00257 0.00333 0.00499 0.00748 Eigenvalues --- 0.01088 0.01177 0.01286 0.01377 0.01488 Eigenvalues --- 0.01694 0.01710 0.01721 0.01727 0.01802 Eigenvalues --- 0.02008 0.02075 0.02081 0.02141 0.02149 Eigenvalues --- 0.02169 0.02182 0.02183 0.02187 0.02211 Eigenvalues --- 0.02213 0.02219 0.02226 0.02239 0.02242 Eigenvalues --- 0.02254 0.02265 0.02268 0.02279 0.02358 Eigenvalues --- 0.02472 0.02522 0.02557 0.04220 0.04404 Eigenvalues --- 0.04661 0.05169 0.05392 0.05584 0.05627 Eigenvalues --- 0.05837 0.06601 0.07231 0.09541 0.12724 Eigenvalues --- 0.15384 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16384 Eigenvalues --- 0.17268 0.17534 0.18741 0.21984 0.22103 Eigenvalues --- 0.22367 0.22856 0.23427 0.23525 0.23663 Eigenvalues --- 0.23820 0.24400 0.24526 0.24716 0.24990 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26068 0.27384 0.29169 0.29405 Eigenvalues --- 0.30633 0.31289 0.33242 0.34050 0.34400 Eigenvalues --- 0.34487 0.34512 0.34555 0.34573 0.34991 Eigenvalues --- 0.35333 0.35419 0.35433 0.35454 0.35483 Eigenvalues --- 0.35506 0.35657 0.35817 0.35853 0.35936 Eigenvalues --- 0.36166 0.38885 0.41011 0.41708 0.42456 Eigenvalues --- 0.42960 0.43173 0.44906 0.45503 0.45796 Eigenvalues --- 0.46739 0.46759 0.47003 0.47083 0.47614 Eigenvalues --- 0.47801 0.48129 0.48234 0.49094 0.51911 Eigenvalues --- 0.52472 0.53941 0.54470 0.56795 0.59227 Eigenvalues --- 0.62094 0.64096 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.65468698D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96053 0.03947 Iteration 1 RMS(Cart)= 0.06474297 RMS(Int)= 0.00073842 Iteration 2 RMS(Cart)= 0.00129861 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28305 -0.00105 0.00007 -0.00310 -0.00303 3.28002 R2 3.23734 0.00015 0.00011 -0.00142 -0.00132 3.23603 R3 2.55713 -0.00034 0.00013 -0.00233 -0.00220 2.55493 R4 2.53510 0.00102 -0.00024 0.00464 0.00440 2.53951 R5 2.64791 0.00080 -0.00022 0.00433 0.00411 2.65202 R6 1.84247 0.00249 -0.00011 0.00471 0.00460 1.84707 R7 2.55012 -0.00121 -0.00012 0.00023 0.00011 2.55023 R8 2.54155 0.00024 0.00022 -0.00282 -0.00260 2.53895 R9 2.72837 0.00073 -0.00024 0.00473 0.00449 2.73285 R10 2.49559 0.00001 -0.00002 0.00033 0.00031 2.49590 R11 2.56498 -0.00001 -0.00003 0.00044 0.00041 2.56539 R12 2.49696 -0.00080 -0.00031 0.00359 0.00329 2.50025 R13 2.46284 0.00133 -0.00006 0.00221 0.00216 2.46500 R14 2.60321 0.00035 -0.00004 0.00109 0.00105 2.60426 R15 2.19669 0.00011 -0.00005 0.00082 0.00077 2.19746 R16 2.04481 -0.00025 -0.00005 0.00032 0.00026 2.04508 R17 2.04322 -0.00013 0.00002 -0.00046 -0.00045 2.04277 R18 2.93419 0.00047 0.00002 0.00090 0.00092 2.93511 R19 2.06197 -0.00010 0.00008 -0.00130 -0.00123 2.06074 R20 2.06247 -0.00026 0.00004 -0.00107 -0.00103 2.06145 R21 2.95338 0.00219 0.00014 0.00347 0.00361 2.95698 R22 2.88112 -0.00118 -0.00009 -0.00126 -0.00135 2.87976 R23 2.89641 0.00008 0.00000 0.00017 0.00017 2.89658 R24 2.83925 0.00195 0.00002 0.00367 0.00369 2.84295 R25 2.06632 0.00023 0.00006 -0.00050 -0.00044 2.06588 R26 2.06446 -0.00006 -0.00003 0.00026 0.00024 2.06470 R27 2.06499 0.00013 0.00004 -0.00036 -0.00031 2.06468 R28 2.06526 -0.00006 -0.00001 -0.00003 -0.00004 2.06522 R29 2.59117 -0.00058 -0.00002 -0.00054 -0.00056 2.59061 R30 2.04228 -0.00011 -0.00003 0.00024 0.00021 2.04249 R31 2.77535 0.00023 0.00002 0.00011 0.00013 2.77548 R32 2.69957 0.00010 0.00010 -0.00127 -0.00117 2.69840 R33 2.65041 -0.00013 -0.00010 0.00126 0.00116 2.65157 R34 2.64970 -0.00018 -0.00012 0.00148 0.00136 2.65106 R35 2.61599 0.00026 0.00001 0.00015 0.00017 2.61616 R36 2.05060 -0.00005 0.00003 -0.00051 -0.00048 2.05012 R37 2.65026 -0.00036 -0.00010 0.00094 0.00084 2.65110 R38 2.04986 -0.00009 0.00000 -0.00023 -0.00022 2.04964 R39 2.64794 -0.00020 -0.00008 0.00093 0.00085 2.64879 R40 2.61773 0.00030 0.00003 0.00003 0.00006 2.61779 R41 2.05022 -0.00011 -0.00001 -0.00011 -0.00012 2.05010 R42 2.04898 -0.00005 0.00000 -0.00011 -0.00011 2.04887 R43 2.63707 -0.00040 -0.00006 0.00028 0.00022 2.63729 R44 2.63766 -0.00008 -0.00001 0.00002 0.00001 2.63768 R45 2.61985 -0.00026 0.00001 -0.00053 -0.00052 2.61933 R46 2.04617 0.00012 0.00001 0.00012 0.00013 2.04630 R47 2.61942 -0.00011 0.00001 -0.00028 -0.00027 2.61915 R48 2.62753 0.00023 0.00001 0.00017 0.00018 2.62770 R49 2.04896 -0.00005 -0.00001 0.00005 0.00004 2.04900 R50 2.61726 0.00007 -0.00003 0.00048 0.00045 2.61772 R51 2.04923 -0.00000 0.00001 -0.00013 -0.00012 2.04910 A1 1.56377 0.00079 -0.00003 0.00232 0.00229 1.56606 A2 1.85629 0.00006 0.00038 -0.00527 -0.00489 1.85140 A3 1.91084 0.00101 0.00012 0.00089 0.00101 1.91186 A4 2.10790 -0.00039 -0.00030 0.00340 0.00310 2.11100 A5 2.26337 -0.00062 0.00018 -0.00410 -0.00393 2.25944 A6 1.79313 -0.00185 -0.00035 -0.00008 -0.00044 1.79269 A7 1.78917 -0.00161 -0.00023 -0.00114 -0.00136 1.78781 A8 1.95798 0.00110 0.00015 0.00114 0.00129 1.95927 A9 2.00423 0.00208 0.00040 0.00020 0.00060 2.00483 A10 2.12495 -0.00110 -0.00020 -0.00042 -0.00061 2.12433 A11 2.15399 -0.00098 -0.00021 0.00021 -0.00000 2.15399 A12 1.92740 0.00037 0.00006 0.00014 0.00020 1.92759 A13 2.14414 0.00022 0.00007 0.00015 0.00021 2.14435 A14 2.21161 -0.00059 -0.00013 -0.00035 -0.00048 2.21113 A15 1.96186 0.00104 0.00016 0.00086 0.00102 1.96288 A16 1.90475 -0.00060 0.00015 -0.00361 -0.00346 1.90130 A17 1.85848 -0.00043 -0.00028 0.00099 0.00071 1.85919 A18 1.92752 0.00018 -0.00011 0.00449 0.00438 1.93190 A19 1.91449 -0.00043 -0.00005 -0.00165 -0.00169 1.91280 A20 1.89445 0.00020 0.00013 -0.00133 -0.00120 1.89325 A21 1.91932 -0.00082 0.00013 -0.00192 -0.00180 1.91752 A22 1.91725 0.00225 0.00032 0.00934 0.00966 1.92691 A23 1.87505 -0.00089 -0.00031 -0.00256 -0.00285 1.87220 A24 1.90725 -0.00014 0.00017 -0.00080 -0.00064 1.90662 A25 1.91240 0.00132 -0.00004 0.00170 0.00165 1.91405 A26 1.93242 -0.00172 -0.00028 -0.00577 -0.00605 1.92636 A27 1.94329 -0.00070 -0.00005 0.00259 0.00249 1.94578 A28 1.91735 0.00309 0.00046 0.01179 0.01223 1.92958 A29 1.89056 -0.00098 -0.00022 -0.00528 -0.00548 1.88508 A30 1.91300 -0.00115 -0.00004 0.00141 0.00130 1.91430 A31 1.90599 0.00058 -0.00002 -0.00472 -0.00474 1.90125 A32 1.89281 -0.00087 -0.00014 -0.00623 -0.00635 1.88646 A33 1.92255 0.00005 -0.00015 0.00243 0.00228 1.92483 A34 1.92652 0.00006 0.00016 -0.00216 -0.00200 1.92452 A35 1.93078 -0.00011 -0.00004 0.00011 0.00007 1.93084 A36 1.89756 -0.00004 0.00005 -0.00080 -0.00075 1.89681 A37 1.89589 0.00004 -0.00009 0.00158 0.00149 1.89738 A38 1.88971 -0.00000 0.00007 -0.00118 -0.00111 1.88860 A39 1.98365 -0.00128 -0.00007 -0.00214 -0.00225 1.98140 A40 2.13943 -0.00076 -0.00018 0.00032 0.00011 2.13954 A41 2.16005 0.00204 0.00024 0.00167 0.00187 2.16192 A42 1.92683 0.00021 0.00004 -0.00037 -0.00034 1.92649 A43 2.10839 -0.00018 0.00007 -0.00150 -0.00143 2.10697 A44 2.24770 -0.00003 -0.00012 0.00185 0.00173 2.24944 A45 1.99247 -0.00082 -0.00009 -0.00092 -0.00102 1.99145 A46 2.08682 0.00067 0.00004 0.00128 0.00132 2.08814 A47 2.20380 0.00015 0.00005 -0.00035 -0.00029 2.20351 A48 2.11549 -0.00019 0.00007 -0.00151 -0.00144 2.11404 A49 2.09183 0.00039 0.00002 0.00075 0.00077 2.09260 A50 2.07587 -0.00020 -0.00009 0.00076 0.00068 2.07654 A51 2.10798 0.00010 0.00005 -0.00046 -0.00041 2.10757 A52 2.09861 -0.00005 -0.00011 0.00140 0.00130 2.09991 A53 2.07644 -0.00005 0.00005 -0.00091 -0.00086 2.07558 A54 2.09003 0.00004 0.00010 -0.00132 -0.00123 2.08881 A55 2.09975 -0.00003 0.00011 -0.00174 -0.00163 2.09812 A56 2.09337 -0.00001 -0.00021 0.00307 0.00286 2.09623 A57 2.09329 0.00015 0.00007 -0.00064 -0.00057 2.09272 A58 2.09537 -0.00011 0.00013 -0.00217 -0.00204 2.09333 A59 2.09452 -0.00004 -0.00020 0.00281 0.00261 2.09713 A60 2.08973 0.00000 0.00015 -0.00223 -0.00208 2.08766 A61 2.09342 0.00000 -0.00020 0.00296 0.00276 2.09618 A62 2.10003 -0.00000 0.00005 -0.00074 -0.00069 2.09934 A63 2.10819 0.00010 -0.00001 0.00046 0.00045 2.10863 A64 2.08203 0.00011 -0.00012 0.00223 0.00211 2.08414 A65 2.09294 -0.00021 0.00013 -0.00270 -0.00257 2.09038 A66 2.10124 -0.00028 -0.00013 0.00126 0.00110 2.10235 A67 2.13977 -0.00007 0.00004 -0.00070 -0.00068 2.13909 A68 2.04203 0.00035 0.00009 -0.00037 -0.00029 2.04173 A69 2.09535 -0.00019 -0.00001 -0.00057 -0.00058 2.09477 A70 2.08600 0.00010 -0.00009 0.00170 0.00161 2.08760 A71 2.10184 0.00009 0.00010 -0.00113 -0.00103 2.10081 A72 2.07115 -0.00022 0.00009 -0.00192 -0.00183 2.06932 A73 2.07654 -0.00001 -0.00002 0.00030 0.00028 2.07682 A74 2.13550 0.00023 -0.00007 0.00162 0.00155 2.13704 A75 2.06343 -0.00013 0.00007 -0.00122 -0.00116 2.06227 A76 2.09908 0.00020 -0.00014 0.00269 0.00256 2.10163 A77 2.12068 -0.00007 0.00007 -0.00147 -0.00140 2.11928 A78 2.08218 -0.00004 -0.00001 0.00018 0.00017 2.08234 A79 2.12030 -0.00004 0.00008 -0.00146 -0.00137 2.11893 A80 2.08070 0.00009 -0.00007 0.00128 0.00121 2.08191 A81 2.08278 -0.00010 0.00007 -0.00133 -0.00126 2.08151 A82 2.05250 0.00032 -0.00001 0.00100 0.00098 2.05348 A83 2.14789 -0.00022 -0.00006 0.00036 0.00030 2.14819 A84 3.14633 -0.00045 -0.00026 -0.01318 -0.01344 3.13289 A85 3.13654 0.00038 0.00032 0.00968 0.00999 3.14653 D1 -0.00365 0.00023 0.00012 0.00911 0.00922 0.00557 D2 3.12741 -0.00020 -0.00035 -0.00642 -0.00676 3.12066 D3 0.00930 -0.00016 -0.00007 -0.00637 -0.00645 0.00285 D4 -3.10997 -0.00007 0.00010 -0.00526 -0.00516 -3.11513 D5 1.23423 0.00035 -0.00209 0.04613 0.04404 1.27827 D6 -0.86552 -0.00038 -0.00259 0.04243 0.03984 -0.82568 D7 -2.96872 0.00095 -0.00225 0.04558 0.04333 -2.92539 D8 0.00424 -0.00003 0.00004 -0.00201 -0.00197 0.00227 D9 3.10059 0.00004 0.00002 0.00189 0.00192 3.10251 D10 -0.00428 -0.00006 -0.00012 0.00090 0.00078 -0.00350 D11 -3.13655 0.00011 -0.00027 0.00731 0.00704 -3.12951 D12 -3.09536 -0.00015 -0.00008 -0.00373 -0.00380 -3.09916 D13 0.05556 0.00001 -0.00023 0.00269 0.00246 0.05802 D14 -1.58726 0.00034 -0.00041 0.01534 0.01492 -1.57233 D15 2.55130 -0.00018 -0.00049 0.01160 0.01111 2.56241 D16 0.50957 0.00013 -0.00056 0.01446 0.01390 0.52346 D17 1.49891 0.00047 -0.00045 0.02032 0.01987 1.51878 D18 -0.64572 -0.00004 -0.00052 0.01658 0.01606 -0.62966 D19 -2.68745 0.00027 -0.00060 0.01944 0.01885 -2.66861 D20 -0.00298 0.00011 0.00005 0.00255 0.00260 -0.00038 D21 3.13201 0.00001 0.00001 0.00018 0.00019 3.13220 D22 0.00053 -0.00014 -0.00012 -0.00204 -0.00216 -0.00163 D23 -3.13434 -0.00003 -0.00008 0.00038 0.00030 -3.13404 D24 0.00227 0.00011 0.00014 0.00061 0.00075 0.00301 D25 3.13408 -0.00006 0.00030 -0.00611 -0.00580 3.12828 D26 -0.00312 -0.00023 -0.00012 -0.00917 -0.00928 -0.01241 D27 -3.13405 0.00022 0.00036 0.00659 0.00694 -3.12710 D28 0.01066 0.00010 0.00006 0.00413 0.00420 0.01486 D29 3.13825 0.00010 -0.00005 0.00547 0.00542 -3.13952 D30 0.93509 -0.00116 -0.00247 0.00385 0.00138 0.93647 D31 3.04087 0.00101 -0.00188 0.01365 0.01177 3.05264 D32 -1.12216 -0.00038 -0.00214 0.00709 0.00494 -1.11721 D33 3.06687 -0.00107 -0.00224 0.00304 0.00080 3.06767 D34 -1.11054 0.00110 -0.00165 0.01285 0.01120 -1.09934 D35 1.00962 -0.00029 -0.00192 0.00628 0.00437 1.01399 D36 -1.12900 -0.00099 -0.00218 0.00315 0.00097 -1.12803 D37 0.97678 0.00118 -0.00159 0.01296 0.01137 0.98815 D38 3.09694 -0.00020 -0.00186 0.00640 0.00454 3.10148 D39 -1.05369 0.00039 0.00085 0.03385 0.03470 -1.01899 D40 1.06882 0.00058 0.00109 0.04539 0.04650 1.11532 D41 3.13347 0.00072 0.00105 0.04149 0.04255 -3.10717 D42 3.12245 0.00009 0.00038 0.03092 0.03128 -3.12945 D43 -1.03823 0.00028 0.00061 0.04246 0.04309 -0.99514 D44 1.02642 0.00042 0.00058 0.03856 0.03913 1.06555 D45 1.01444 -0.00037 0.00050 0.03299 0.03346 1.04790 D46 3.13695 -0.00018 0.00073 0.04452 0.04526 -3.10097 D47 -1.08158 -0.00004 0.00070 0.04062 0.04131 -1.04027 D48 -0.00294 0.00035 -0.00098 -0.03111 -0.03208 -0.03502 D49 -3.12556 0.00012 -0.00085 -0.04309 -0.04394 3.11368 D50 2.08173 -0.00042 -0.00103 -0.03397 -0.03499 2.04674 D51 -1.04090 -0.00065 -0.00091 -0.04594 -0.04685 -1.08775 D52 -2.09651 -0.00083 -0.00102 -0.03754 -0.03856 -2.13508 D53 1.06404 -0.00106 -0.00090 -0.04952 -0.05042 1.01362 D54 0.99936 0.00131 -0.00004 0.01308 0.01304 1.01240 D55 3.09503 0.00133 0.00003 0.01226 0.01229 3.10732 D56 -1.09696 0.00129 0.00020 0.00946 0.00966 -1.08731 D57 -1.12567 -0.00135 -0.00056 -0.00446 -0.00501 -1.13069 D58 0.97000 -0.00133 -0.00049 -0.00528 -0.00576 0.96423 D59 3.06118 -0.00136 -0.00032 -0.00808 -0.00839 3.05279 D60 3.08624 0.00004 -0.00035 0.00509 0.00474 3.09098 D61 -1.10127 0.00006 -0.00028 0.00427 0.00399 -1.09729 D62 0.98992 0.00002 -0.00012 0.00147 0.00136 0.99127 D63 2.38281 -0.00002 -0.00101 0.00690 0.00588 2.38869 D64 -0.77038 -0.00051 -0.00153 -0.01024 -0.01179 -0.78217 D65 -1.75986 0.00038 -0.00079 0.01878 0.01801 -1.74185 D66 1.37014 -0.00011 -0.00131 0.00165 0.00034 1.37048 D67 0.31955 -0.00009 -0.00092 0.01020 0.00929 0.32884 D68 -2.83364 -0.00059 -0.00144 -0.00694 -0.00838 -2.84202 D69 -0.01319 0.00008 0.00002 0.00278 0.00280 -0.01039 D70 -3.13968 0.00008 0.00014 0.00133 0.00147 -3.13821 D71 3.10380 -0.00002 -0.00017 0.00149 0.00132 3.10512 D72 -0.02269 -0.00002 -0.00005 0.00004 -0.00001 -0.02270 D73 2.86458 -0.00002 -0.00005 -0.00077 -0.00081 2.86377 D74 -0.27849 -0.00003 -0.00013 0.00025 0.00012 -0.27837 D75 -0.29286 -0.00003 -0.00017 0.00074 0.00057 -0.29229 D76 2.84725 -0.00004 -0.00026 0.00176 0.00150 2.84876 D77 3.12839 0.00003 -0.00012 0.00269 0.00257 3.13096 D78 -0.03201 0.00003 -0.00026 0.00450 0.00424 -0.02777 D79 -0.01174 0.00004 -0.00003 0.00168 0.00165 -0.01009 D80 3.11105 0.00003 -0.00017 0.00349 0.00332 3.11437 D81 -3.13174 -0.00003 0.00013 -0.00271 -0.00258 -3.13432 D82 0.00169 -0.00006 0.00018 -0.00442 -0.00424 -0.00254 D83 0.00841 -0.00003 0.00005 -0.00172 -0.00167 0.00674 D84 -3.14135 -0.00007 0.00010 -0.00343 -0.00333 3.13851 D85 0.00680 -0.00001 -0.00002 0.00000 -0.00002 0.00678 D86 3.13903 -0.00002 -0.00006 0.00027 0.00021 3.13924 D87 -3.11622 -0.00000 0.00012 -0.00181 -0.00169 -3.11791 D88 0.01600 -0.00001 0.00008 -0.00154 -0.00146 0.01455 D89 3.14018 -0.00004 0.00005 -0.00196 -0.00191 3.13827 D90 0.00158 -0.00003 0.00006 -0.00167 -0.00162 -0.00003 D91 0.00792 -0.00003 0.00009 -0.00221 -0.00212 0.00580 D92 -3.13068 -0.00001 0.00010 -0.00192 -0.00182 -3.13250 D93 3.13972 0.00004 -0.00004 0.00193 0.00189 -3.14157 D94 0.00209 0.00004 -0.00011 0.00274 0.00264 0.00473 D95 -0.00486 0.00003 -0.00005 0.00164 0.00159 -0.00327 D96 3.14069 0.00003 -0.00011 0.00245 0.00234 -3.14015 D97 -0.00021 -0.00000 -0.00001 0.00007 0.00006 -0.00014 D98 -3.13359 0.00003 -0.00006 0.00177 0.00170 -3.13189 D99 3.13741 0.00000 0.00006 -0.00074 -0.00068 3.13673 D100 0.00403 0.00003 0.00001 0.00096 0.00096 0.00499 D101 -3.12503 -0.00003 0.00011 -0.00408 -0.00398 -3.12901 D102 0.01614 -0.00011 -0.00019 -0.00239 -0.00258 0.01356 D103 -0.00137 0.00019 -0.00001 0.00724 0.00723 0.00586 D104 3.13980 0.00011 -0.00030 0.00893 0.00863 -3.13475 D105 -0.01210 -0.00022 -0.00018 -0.00185 -0.00203 -0.01413 D106 3.12359 0.00008 -0.00010 0.00550 0.00539 3.12898 D107 -3.13533 -0.00044 -0.00006 -0.01346 -0.01352 3.13434 D108 0.00036 -0.00015 0.00002 -0.00611 -0.00610 -0.00574 D109 -3.14136 -0.00008 0.00004 -0.00332 -0.00328 3.13855 D110 0.00137 -0.00010 0.00000 -0.00361 -0.00361 -0.00224 D111 0.00066 -0.00000 0.00034 -0.00503 -0.00469 -0.00403 D112 -3.13979 -0.00002 0.00030 -0.00533 -0.00503 3.13836 D113 -3.14074 -0.00006 -0.00004 -0.00192 -0.00195 3.14050 D114 0.00006 0.00003 -0.00007 0.00167 0.00160 0.00166 D115 -0.00029 -0.00004 0.00000 -0.00162 -0.00161 -0.00190 D116 3.14051 0.00005 -0.00003 0.00197 0.00194 -3.14074 D117 -0.00073 0.00009 0.00000 0.00287 0.00288 0.00214 D118 3.14147 0.00014 0.00003 0.00439 0.00441 -3.13730 D119 -3.14152 -0.00000 0.00004 -0.00076 -0.00072 3.14095 D120 0.00069 0.00005 0.00006 0.00076 0.00082 0.00151 D121 3.13649 0.00030 0.00006 0.00828 0.00834 -3.13835 D122 0.00070 0.00001 -0.00001 0.00106 0.00104 0.00175 D123 -0.00570 0.00025 0.00004 0.00680 0.00684 0.00114 D124 -3.14149 -0.00005 -0.00004 -0.00042 -0.00046 3.14124 Item Value Threshold Converged? Maximum Force 0.003092 0.000002 NO RMS Force 0.000628 0.000001 NO Maximum Displacement 0.281566 0.000006 NO RMS Displacement 0.064546 0.000004 NO Predicted change in Energy=-2.930288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971569 7.917004 6.646775 2 9 0 -2.027594 10.774187 2.849342 3 9 0 2.344957 9.502625 -0.087054 4 8 0 1.101311 8.377039 4.407474 5 7 0 1.159208 11.138645 5.098736 6 7 0 2.187988 10.843892 5.920896 7 7 0 2.741606 12.550620 4.551229 8 7 0 -0.482366 7.370291 6.483448 9 7 0 3.733940 4.316269 12.056598 10 6 0 3.110895 11.715215 5.555544 11 6 0 1.506846 12.153606 4.289944 12 6 0 -0.065422 10.370291 5.134813 13 6 0 -0.036231 9.160970 4.160594 14 6 0 -1.336315 8.311833 4.353582 15 6 0 -1.352766 7.091674 3.425991 16 6 0 -1.466699 7.862993 5.783556 17 6 0 -2.199418 7.243256 8.018733 18 6 0 -0.871911 7.021194 7.758431 19 6 0 2.958810 4.778804 11.323491 20 6 0 0.111882 6.450985 8.688031 21 6 0 -0.142851 6.390616 10.066542 22 6 0 0.784683 5.840104 10.934421 23 6 0 1.996979 5.343927 10.432143 24 6 0 2.267711 5.405267 9.058226 25 6 0 1.329835 5.954914 8.199584 26 6 0 0.062224 9.661463 2.724592 27 6 0 1.173288 9.347430 1.940632 28 6 0 1.260522 9.819872 0.640466 29 6 0 0.273148 10.605506 0.067013 30 6 0 -0.842022 10.922167 0.834914 31 6 0 -0.927162 10.449358 2.134175 32 1 0 4.079691 11.753045 6.036352 33 1 0 0.836952 12.570879 3.551253 34 1 0 0.928631 7.906079 5.246367 35 1 0 -2.193567 8.948048 4.118060 36 1 0 -2.759212 7.030597 8.918523 37 1 0 -1.066665 6.790788 10.470757 38 1 0 0.579623 5.799899 11.998724 39 1 0 3.204903 5.020093 8.670605 40 1 0 1.532801 5.995409 7.135307 41 1 0 1.963494 8.733259 2.354088 42 1 0 0.374918 10.956722 -0.953752 43 1 0 -1.647534 11.529784 0.437745 44 1 0 -0.903550 11.029316 4.905883 45 1 0 -0.176980 10.012245 6.159194 46 1 0 -0.475850 6.465797 3.607802 47 1 0 -2.251022 6.494950 3.601462 48 1 0 -1.349498 7.404081 2.378733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.845109 0.000000 3 F 8.724913 5.418348 0.000000 4 O 4.670595 4.238412 4.797331 0.000000 5 N 5.462483 3.917692 5.565518 2.847396 0.000000 6 N 5.976171 5.216362 6.157849 3.091388 1.349524 7 N 7.648666 5.366322 5.564286 4.486649 2.190302 8 N 2.553763 5.213537 7.464055 2.798436 4.337359 9 N 9.337843 12.636199 13.277645 9.051502 10.078983 10 C 7.253521 5.883293 6.109102 4.062008 2.085711 11 C 6.599974 4.058374 5.185388 3.800096 1.343556 12 C 4.092718 3.039182 5.816414 2.421433 1.446163 13 C 4.042866 2.878781 4.881526 1.403388 2.494070 14 C 2.844062 2.967118 5.889736 2.439093 3.843664 15 C 3.697992 3.787983 5.641571 2.939041 5.048372 16 C 1.735713 4.171242 7.188963 2.958466 4.253735 17 C 1.712432 6.262556 9.563467 5.022098 5.914458 18 C 2.539058 6.286470 8.835009 4.118353 5.305923 19 C 8.178592 11.516077 12.364944 8.014293 9.079301 20 C 3.977890 7.573488 9.555169 4.797064 5.996172 21 C 4.693220 8.651932 10.907305 6.125265 6.994157 22 C 6.066865 9.880414 11.718423 7.009803 7.891136 23 C 6.755457 10.157941 11.316774 6.804310 7.919965 24 C 6.290785 9.264189 10.021501 5.641048 7.055350 25 C 4.976252 7.944986 9.071114 4.505443 6.042801 26 C 5.256478 2.370876 3.625115 2.358291 3.003665 27 C 6.432243 3.620364 2.346999 2.651820 3.630740 28 C 7.589945 4.074501 1.343849 4.037011 4.650333 29 C 7.813418 3.614308 2.352122 4.948890 5.136884 30 C 6.880677 2.342094 3.608595 4.797646 4.715079 31 C 5.563810 1.352009 4.066562 3.684711 3.690078 32 H 8.050348 6.958026 6.750540 4.787631 3.128231 33 H 6.763553 3.453463 4.992549 4.288507 2.133037 34 H 4.144011 4.765610 5.744591 0.977427 3.244140 35 H 2.839497 2.229793 6.211984 3.356491 4.123293 36 H 2.447785 7.168311 10.642551 6.088194 6.842576 37 H 4.418128 8.653139 11.421935 6.631720 7.260646 38 H 6.762873 10.735563 12.762940 8.033735 8.743452 39 H 7.115953 9.714717 9.875687 5.819663 7.374266 40 H 4.921437 7.340478 8.069861 3.646837 5.544372 41 H 6.591531 4.509928 2.587782 2.255359 3.737092 42 H 8.843466 4.502101 2.597425 5.993760 6.105803 43 H 7.304609 2.555616 4.508300 5.766688 5.454872 44 H 4.122366 2.357526 6.149229 3.361912 2.074636 45 H 3.526684 3.867874 6.755405 2.715962 2.044198 46 H 4.191655 4.641701 5.552589 2.603797 5.170281 47 H 3.437348 4.350571 6.616214 3.928110 5.952764 48 H 4.594604 3.469712 4.912534 3.326995 5.257280 6 7 8 9 10 6 N 0.000000 7 N 2.257299 0.000000 8 N 4.417371 6.400256 0.000000 9 N 9.091022 11.185697 7.626551 0.000000 10 C 1.320773 1.357544 5.714096 9.868955 0.000000 11 C 2.199843 1.323073 5.625703 11.256318 2.089714 12 C 2.433122 3.601918 3.315518 9.949745 3.474885 13 C 3.298187 4.399853 2.966685 10.001609 4.286543 14 C 4.613947 5.885220 2.480335 10.050297 5.727599 15 C 5.730674 6.915933 3.191123 10.395423 6.770258 16 C 4.718195 6.418902 1.304422 8.886897 5.987150 17 C 6.051020 8.037750 2.306839 7.750893 7.366488 18 C 5.229966 7.342901 1.378113 6.855999 6.538294 19 C 8.158891 10.310763 6.479468 1.162846 9.022535 20 C 5.591502 7.825224 2.461389 5.387351 6.820459 21 C 6.515433 8.756964 3.730093 4.826256 7.699826 22 C 7.220984 9.466030 4.874222 3.504207 8.298223 23 C 7.116000 9.331455 5.083846 2.590747 8.100329 24 C 6.279160 8.461305 4.248967 3.510837 7.266030 25 C 5.461773 7.668568 2.869231 4.831297 6.583630 26 C 4.016637 4.343147 4.435657 11.363931 4.639675 27 C 4.371672 4.419872 5.223739 11.584571 4.735854 28 C 5.458181 4.994463 6.571039 12.912610 5.583385 29 C 6.163715 5.475852 7.225514 13.974323 6.277598 30 C 5.920667 5.413433 6.682150 13.802301 6.207965 31 C 4.919255 4.870042 5.347399 12.561653 5.441880 32 H 2.102005 2.152251 6.341986 9.574369 1.082207 33 H 3.228465 2.151295 6.114286 12.201312 3.149628 34 H 3.266759 5.034069 1.951500 8.193640 4.400838 35 H 5.103183 6.125529 3.318522 10.936594 6.153121 36 H 6.928332 8.933247 3.350971 7.705589 8.228817 37 H 6.908087 9.095021 4.071346 5.628850 8.115498 38 H 8.060317 10.281614 5.831999 3.486291 9.105650 39 H 6.520096 8.596089 4.889073 3.498599 7.384924 40 H 5.041017 7.149088 2.525097 5.646559 6.140212 41 H 4.150576 4.472710 4.989141 10.806616 4.523042 42 H 7.110608 6.200528 8.301168 14.988257 7.101537 43 H 6.726560 6.101427 7.430311 14.696693 6.990629 44 H 3.259178 3.965767 4.006816 10.849149 4.124110 45 H 2.518233 4.188919 2.679239 9.083986 3.751616 46 H 5.622647 6.947456 3.014547 9.681165 6.649423 47 H 6.633090 7.905665 3.492880 10.585639 7.734323 48 H 6.073963 6.924142 4.195444 11.359445 6.969441 11 12 13 14 15 11 C 0.000000 12 C 2.523102 0.000000 13 C 3.369523 1.553194 0.000000 14 C 4.779836 2.542192 1.564767 0.000000 15 C 5.877665 3.914927 2.560252 1.532802 0.000000 16 C 5.429752 2.944654 2.522893 1.504422 2.483149 17 C 7.193873 4.759127 4.821022 3.914096 4.672588 18 C 6.635551 4.330155 4.268657 3.670752 4.359613 19 C 10.294012 8.871890 8.915197 8.916839 9.290293 20 C 7.335460 5.293180 5.278602 4.934317 5.499522 21 C 8.324821 6.337646 6.524297 6.144375 6.786184 22 C 9.194069 7.408152 7.588596 7.342719 7.906430 23 C 9.183603 7.588118 7.618142 7.541102 7.959998 24 C 8.297922 6.744490 6.587887 6.600819 6.904629 25 C 7.330785 5.552938 5.334639 5.239767 5.592474 26 C 3.278420 2.515531 1.523906 2.535945 3.016285 27 C 3.674936 3.575394 2.534943 3.632202 3.698064 28 C 4.338857 4.718076 3.808808 4.775455 4.693771 29 C 4.663879 5.084541 4.351988 5.121130 5.125753 30 C 4.355555 4.404181 3.848541 4.408990 4.652657 31 C 3.670993 3.122927 2.561264 3.108405 3.622702 32 H 3.135270 4.461697 5.213265 6.633760 7.619314 33 H 1.080990 2.857364 3.572286 4.848329 5.901885 34 H 4.392102 2.659497 1.919534 2.468133 3.030148 35 H 4.898796 2.754191 2.168236 1.093216 2.152215 36 H 8.115923 5.720710 5.881412 4.950242 5.670073 37 H 8.578183 6.502893 6.818923 6.309209 7.056990 38 H 10.032678 8.271508 8.550577 8.272172 8.882261 39 H 8.541697 7.198713 6.927627 7.077775 7.250501 40 H 6.783815 5.069110 4.618609 4.619052 4.825693 41 H 3.956620 3.811667 2.728607 3.881277 3.852448 42 H 5.496376 6.132571 5.436019 6.171835 6.091440 43 H 5.017838 5.090182 4.697572 5.077976 5.358481 44 H 2.730095 1.090496 2.190529 2.806606 4.230473 45 H 3.303754 1.090870 2.176897 2.737826 4.169245 46 H 6.061977 4.212515 2.786180 2.168971 1.092592 47 H 6.827589 4.705984 3.510782 2.168741 1.092582 48 H 5.862543 4.247732 2.826014 2.173526 1.092867 16 17 18 19 20 16 C 0.000000 17 C 2.432482 0.000000 18 C 2.227673 1.370892 0.000000 19 C 7.732285 6.603201 5.693188 0.000000 20 C 3.594671 2.533330 1.468722 4.224551 0.000000 21 C 4.718520 3.024894 2.501306 3.714587 1.403149 22 C 5.974296 4.401696 3.771762 2.450421 2.423243 23 C 6.320768 5.200167 4.265265 1.427930 2.796622 24 C 5.541633 4.941052 3.762701 2.449795 2.424494 25 C 4.159153 3.761404 2.485811 3.714241 1.402881 26 C 3.863853 6.244252 5.760483 10.303962 6.772905 27 C 4.892970 7.262645 6.590979 10.587656 7.419122 28 C 6.141538 8.546869 7.940107 11.934134 8.799550 29 C 6.574748 8.980432 8.562497 12.956524 9.571207 30 C 5.851310 8.184386 7.946922 12.735678 9.086961 31 C 4.505371 6.820979 6.586927 11.476039 7.747233 32 H 6.779295 7.980930 7.062176 8.823279 7.133495 33 H 5.696857 7.586929 7.170743 11.208318 8.022800 34 H 2.455206 4.232026 3.214878 7.129720 3.824844 35 H 2.116497 4.256948 4.325719 9.790190 5.695178 36 H 3.491631 1.080839 2.215357 6.599259 2.938070 37 H 4.824883 2.738663 2.729053 4.580359 2.163921 38 H 6.860911 5.064255 4.645277 2.675651 3.406374 39 H 6.183931 5.879973 4.632158 2.675179 3.408010 40 H 3.783134 4.033240 2.687594 4.588520 2.153488 41 H 4.927965 7.185969 6.338581 9.852844 6.982554 42 H 7.638982 10.046021 9.640804 13.984773 10.645884 43 H 6.485041 8.726413 8.632579 13.612259 9.846672 44 H 3.333624 5.069849 4.919662 9.755635 6.024688 45 H 2.534514 3.900698 3.462206 7.993250 4.377331 46 H 2.769087 4.799109 4.206311 8.612473 5.114135 47 H 2.692256 4.480504 4.411267 9.471918 5.608782 48 H 3.437609 5.705947 5.414410 10.269483 6.546088 21 22 23 24 25 21 C 0.000000 22 C 1.384412 0.000000 23 C 2.409999 1.402903 0.000000 24 C 2.792566 2.430753 1.401679 0.000000 25 C 2.417472 2.791004 2.408880 1.385276 0.000000 26 C 8.040194 9.084384 9.043823 7.943193 6.732079 27 C 8.746736 9.661294 9.424026 8.209663 7.120966 28 C 10.128186 11.046741 10.791357 9.558340 8.490169 29 C 10.859509 11.877343 11.751243 10.576516 9.427794 30 C 10.307607 11.422503 11.457901 10.379282 9.144886 31 C 8.944885 10.080673 10.172133 9.142896 7.879292 32 H 7.926408 8.355299 8.045959 7.260116 6.771972 33 H 9.033530 9.990858 10.045952 9.149854 8.100674 34 H 5.165152 6.053341 5.882029 4.751576 3.562233 35 H 6.791932 8.061766 8.391544 7.540527 6.167013 36 H 2.927946 4.247388 5.268515 5.284995 4.288854 37 H 1.084878 2.132200 3.388335 3.877239 3.405895 38 H 2.145750 1.084623 2.161246 3.413489 3.875605 39 H 3.877426 3.413905 2.160316 1.084868 2.147471 40 H 3.399432 3.875186 3.392494 2.141490 1.084215 41 H 8.331063 9.131377 8.760346 7.490897 6.503118 42 H 11.940029 12.948991 12.797389 11.603493 10.474422 43 H 11.017661 12.184759 12.305904 11.276150 10.009498 44 H 6.980588 8.131502 8.442527 7.676509 6.448723 45 H 5.327732 6.413607 6.691590 5.967005 4.784937 46 H 6.467756 7.460549 7.344733 6.193463 4.960440 47 H 6.800921 7.963455 8.125797 7.168169 5.852940 48 H 7.847644 8.955476 8.961057 7.854622 6.569720 26 27 28 29 30 26 C 0.000000 27 C 1.395591 0.000000 28 C 2.409273 1.386089 0.000000 29 C 2.828150 2.429702 1.385993 0.000000 30 C 2.444978 2.786375 2.381923 1.390521 0.000000 31 C 1.395798 2.379831 2.722752 2.395472 1.385236 32 H 5.610928 5.568580 6.387523 7.172142 7.208923 33 H 3.122223 3.619095 4.027423 4.039864 3.593843 34 H 3.192395 3.614586 4.998707 5.877267 5.629646 35 H 2.745780 4.029443 4.978400 5.024224 4.062372 36 H 7.297036 8.338060 9.615849 10.016207 9.174131 37 H 8.337760 9.182420 10.546363 11.161767 10.486574 38 H 10.059270 10.681884 12.067884 12.866760 12.364844 39 H 8.171525 8.255049 9.555188 10.668356 10.611793 40 H 5.920891 6.192733 7.542122 8.532320 8.343122 41 H 2.147945 1.082857 2.147417 3.404893 3.869126 42 H 3.912249 3.406564 2.149013 1.084284 2.163669 43 H 3.412266 3.870190 3.379598 2.163504 1.084338 44 H 2.749868 3.991831 4.933533 4.997889 4.072844 45 H 3.460745 4.479003 5.706117 6.137527 5.442261 46 H 3.358849 3.715228 4.803112 5.498670 5.261390 47 H 4.018310 4.756144 5.670410 5.980003 5.407340 48 H 2.684837 3.214497 3.958513 4.269209 3.875286 31 32 33 34 35 31 C 0.000000 32 H 6.480367 0.000000 33 H 3.101783 4.166524 0.000000 34 H 4.426960 5.035116 4.964089 0.000000 35 H 2.791687 7.134537 4.757124 3.479497 0.000000 36 H 7.814839 8.796534 8.510858 5.277441 5.200098 37 H 9.105119 8.412664 9.214811 5.702573 6.802973 38 H 11.008960 9.123612 10.829227 7.081817 8.927838 39 H 9.448587 7.282663 9.424931 5.023518 8.080717 40 H 7.134451 6.390987 7.521067 2.753865 5.630957 41 H 3.368865 5.211186 4.174881 3.181264 4.520939 42 H 3.389414 7.951165 4.807708 6.932135 6.029525 43 H 2.136383 8.012200 4.117097 6.549100 4.528601 44 H 2.831832 5.160856 2.690871 3.636953 2.572254 45 H 4.117598 4.600513 3.791573 2.547855 3.060289 46 H 4.271301 7.389573 6.244892 2.594586 3.061451 47 H 4.420733 8.582201 6.815792 3.848012 2.507561 48 H 3.084135 7.859246 5.731594 3.696647 2.474175 36 37 38 39 40 36 H 0.000000 37 H 2.309037 0.000000 38 H 4.706386 2.454956 0.000000 39 H 6.298751 4.962077 4.310055 0.000000 40 H 4.761601 4.302915 4.959799 2.470690 0.000000 41 H 8.264067 8.878928 10.175397 7.431492 5.526424 42 H 11.076960 12.245513 13.942790 11.656785 9.559718 43 H 9.664476 11.111112 13.093817 11.562967 9.252090 44 H 5.961083 6.997110 8.936163 8.195321 6.020495 45 H 4.813735 5.455172 7.239919 6.531914 4.473379 46 H 5.808313 6.896001 8.483220 6.424172 4.086470 47 H 5.368083 6.976922 8.888738 7.592005 5.201435 48 H 6.700420 8.120158 9.941787 8.124877 5.737334 41 42 43 44 45 41 H 0.000000 42 H 4.290592 0.000000 43 H 4.953024 2.520907 0.000000 44 H 4.472525 5.997923 4.557218 0.000000 45 H 4.549315 7.196571 6.099216 1.770064 0.000000 46 H 3.558592 6.457553 6.088190 4.763785 4.379066 47 H 4.932354 6.895865 5.976860 4.906901 4.818196 48 H 3.569767 5.167236 4.569210 4.441586 4.740169 46 47 48 46 H 0.000000 47 H 1.775423 0.000000 48 H 1.776020 1.770404 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2331128 0.0726355 0.0652025 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2547116751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.021320 0.004791 -0.005677 Rot= 1.000000 -0.000048 0.000559 -0.000384 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1288 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1660 1467. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75113442 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 -0.000135932 0.000665800 -0.000246517 2 9 -0.000074233 0.001143349 0.000179154 3 9 -0.000615548 0.000137747 0.000309479 4 8 -0.001125745 -0.001014883 0.001754641 5 7 0.001226765 -0.000377774 0.001240133 6 7 -0.000401151 -0.001620727 0.001039719 7 7 -0.000647988 0.000613381 -0.000802676 8 7 0.000113694 0.000043527 -0.001091719 9 7 -0.000224327 0.000398088 -0.000741702 10 6 -0.002776155 0.000202729 -0.001443945 11 6 0.001771795 0.000873051 0.000496036 12 6 0.001469680 0.000080030 -0.000414699 13 6 -0.001061101 0.000026556 0.000062916 14 6 0.000259248 0.000016345 0.000611033 15 6 0.000165853 0.000026385 0.000192955 16 6 -0.000048888 -0.000832602 0.000145489 17 6 -0.000084302 -0.000159838 -0.000208889 18 6 0.000705684 -0.000141006 -0.000277946 19 6 0.000318005 -0.000729102 0.001471854 20 6 0.000425374 -0.000102738 0.000053778 21 6 0.000399042 -0.000228682 -0.000786492 22 6 0.000557628 -0.000153369 -0.000636872 23 6 0.000133732 0.000142774 -0.000285271 24 6 -0.000717970 0.000195275 0.000638923 25 6 -0.000780731 0.000261697 0.000204224 26 6 -0.000274601 -0.001045966 -0.000494823 27 6 -0.000013844 0.000109029 0.000350893 28 6 0.000423970 0.000049037 -0.000187359 29 6 0.000292644 -0.000180357 -0.000128259 30 6 0.000015158 -0.000085248 0.000201965 31 6 0.000054933 -0.000004104 -0.000145080 32 1 -0.000294610 -0.000060359 -0.000155043 33 1 0.000263513 0.000146274 -0.000322114 34 1 0.000588069 0.001205975 -0.000193568 35 1 0.000215264 -0.000095896 0.000134687 36 1 0.000094280 -0.000020400 -0.000149332 37 1 -0.000105913 0.000136541 -0.000094032 38 1 0.000302620 -0.000113600 0.000023220 39 1 -0.000023280 0.000023095 0.000274598 40 1 -0.000181486 0.000163246 -0.000008826 41 1 0.000026583 0.000022592 0.000069583 42 1 0.000069818 -0.000038829 0.000099443 43 1 -0.000072958 -0.000000855 0.000060862 44 1 -0.000412531 0.000434708 -0.000669499 45 1 0.000259824 0.000021293 0.000040748 46 1 -0.000128653 -0.000011608 -0.000185225 47 1 -0.000160356 -0.000183087 -0.000008275 48 1 0.000209129 0.000062506 0.000021829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776155 RMS 0.000586176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002557059 RMS 0.000549331 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 7.97D-05 DEPred=-2.93D-04 R=-2.72D-01 Trust test=-2.72D-01 RLast= 1.89D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00211 0.00302 0.00333 0.00589 0.00787 Eigenvalues --- 0.01075 0.01177 0.01270 0.01464 0.01547 Eigenvalues --- 0.01696 0.01719 0.01720 0.01802 0.01842 Eigenvalues --- 0.02017 0.02073 0.02081 0.02141 0.02148 Eigenvalues --- 0.02179 0.02182 0.02183 0.02189 0.02209 Eigenvalues --- 0.02213 0.02219 0.02236 0.02242 0.02252 Eigenvalues --- 0.02263 0.02268 0.02278 0.02353 0.02462 Eigenvalues --- 0.02483 0.02530 0.02563 0.04203 0.04460 Eigenvalues --- 0.04825 0.05382 0.05459 0.05560 0.05632 Eigenvalues --- 0.05841 0.06623 0.07243 0.09543 0.12590 Eigenvalues --- 0.14911 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 0.16452 Eigenvalues --- 0.17466 0.17663 0.19544 0.21949 0.22096 Eigenvalues --- 0.22302 0.22683 0.23320 0.23513 0.23695 Eigenvalues --- 0.23727 0.24372 0.24623 0.24865 0.24991 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26018 0.27348 0.28301 0.29167 0.29356 Eigenvalues --- 0.30547 0.31537 0.33464 0.34124 0.34433 Eigenvalues --- 0.34487 0.34530 0.34565 0.34691 0.35281 Eigenvalues --- 0.35332 0.35419 0.35439 0.35454 0.35485 Eigenvalues --- 0.35506 0.35663 0.35829 0.35853 0.35939 Eigenvalues --- 0.36172 0.38647 0.41047 0.41701 0.42467 Eigenvalues --- 0.42946 0.43116 0.44531 0.45511 0.46042 Eigenvalues --- 0.46741 0.46777 0.47005 0.47046 0.47618 Eigenvalues --- 0.47810 0.48136 0.48324 0.49221 0.51878 Eigenvalues --- 0.52303 0.53917 0.54452 0.56531 0.59541 Eigenvalues --- 0.62577 0.64160 1.26527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.03108384D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37622 0.34069 0.28309 Iteration 1 RMS(Cart)= 0.11209645 RMS(Int)= 0.00116307 Iteration 2 RMS(Cart)= 0.00355629 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28002 -0.00044 0.00238 -0.00547 -0.00308 3.27694 R2 3.23603 0.00040 0.00161 -0.00243 -0.00083 3.23520 R3 2.55493 0.00043 0.00233 -0.00410 -0.00177 2.55316 R4 2.53951 -0.00070 -0.00447 0.00808 0.00361 2.54312 R5 2.65202 -0.00027 -0.00413 0.00770 0.00357 2.65559 R6 1.84707 -0.00085 -0.00365 0.00686 0.00321 1.85028 R7 2.55023 -0.00146 -0.00090 0.00035 -0.00055 2.54968 R8 2.53895 0.00115 0.00317 -0.00497 -0.00179 2.53716 R9 2.73285 -0.00085 -0.00454 0.00785 0.00332 2.73617 R10 2.49590 -0.00008 -0.00036 0.00061 0.00025 2.49615 R11 2.56539 -0.00016 -0.00048 0.00072 0.00023 2.56562 R12 2.50025 -0.00234 -0.00424 0.00620 0.00195 2.50220 R13 2.46500 -0.00061 -0.00174 0.00318 0.00143 2.46643 R14 2.60426 -0.00060 -0.00094 0.00138 0.00043 2.60469 R15 2.19746 -0.00078 -0.00086 0.00136 0.00050 2.19797 R16 2.04508 -0.00033 -0.00055 0.00055 -0.00000 2.04507 R17 2.04277 0.00011 0.00039 -0.00065 -0.00026 2.04251 R18 2.93511 -0.00038 -0.00046 0.00057 0.00011 2.93522 R19 2.06074 0.00072 0.00132 -0.00167 -0.00035 2.06039 R20 2.06145 0.00000 0.00093 -0.00183 -0.00090 2.06055 R21 2.95698 -0.00086 -0.00125 0.00231 0.00106 2.95804 R22 2.87976 -0.00027 0.00019 -0.00130 -0.00111 2.87865 R23 2.89658 0.00007 -0.00010 0.00032 0.00022 2.89680 R24 2.84295 -0.00156 -0.00213 0.00297 0.00084 2.84379 R25 2.06588 -0.00025 0.00074 -0.00156 -0.00082 2.06506 R26 2.06470 -0.00013 -0.00033 0.00045 0.00011 2.06481 R27 2.06468 0.00023 0.00050 -0.00060 -0.00010 2.06458 R28 2.06522 -0.00000 -0.00002 0.00000 -0.00001 2.06521 R29 2.59061 0.00046 0.00020 -0.00019 0.00001 2.59062 R30 2.04249 -0.00017 -0.00035 0.00042 0.00007 2.04256 R31 2.77548 0.00014 0.00007 0.00012 0.00019 2.77567 R32 2.69840 0.00065 0.00144 -0.00201 -0.00057 2.69782 R33 2.65157 -0.00068 -0.00144 0.00204 0.00060 2.65217 R34 2.65106 -0.00106 -0.00171 0.00219 0.00049 2.65155 R35 2.61616 0.00036 -0.00000 0.00038 0.00038 2.61654 R36 2.05012 0.00011 0.00051 -0.00084 -0.00034 2.04979 R37 2.65110 -0.00093 -0.00125 0.00139 0.00014 2.65124 R38 2.04964 -0.00003 0.00017 -0.00039 -0.00022 2.04942 R39 2.64879 -0.00059 -0.00113 0.00152 0.00039 2.64918 R40 2.61779 0.00043 0.00015 0.00017 0.00032 2.61811 R41 2.05010 -0.00013 0.00002 -0.00023 -0.00021 2.04990 R42 2.04887 -0.00002 0.00007 -0.00018 -0.00011 2.04876 R43 2.63729 -0.00035 -0.00057 0.00063 0.00006 2.63734 R44 2.63768 0.00049 -0.00008 0.00056 0.00048 2.63815 R45 2.61933 -0.00023 0.00040 -0.00103 -0.00063 2.61869 R46 2.04630 0.00003 -0.00003 0.00015 0.00012 2.04642 R47 2.61915 -0.00034 0.00024 -0.00077 -0.00053 2.61862 R48 2.62770 0.00018 -0.00002 0.00026 0.00025 2.62795 R49 2.04900 -0.00010 -0.00010 0.00005 -0.00005 2.04895 R50 2.61772 -0.00014 -0.00047 0.00080 0.00033 2.61805 R51 2.04910 0.00003 0.00014 -0.00023 -0.00009 2.04902 A1 1.56606 -0.00086 -0.00163 0.00218 0.00056 1.56662 A2 1.85140 0.00001 0.00579 -0.01064 -0.00485 1.84655 A3 1.91186 0.00096 0.00022 0.00179 0.00201 1.91386 A4 2.11100 -0.00055 -0.00408 0.00644 0.00236 2.11336 A5 2.25944 -0.00040 0.00373 -0.00793 -0.00420 2.25524 A6 1.79269 -0.00213 -0.00226 -0.00035 -0.00261 1.79008 A7 1.78781 -0.00128 -0.00079 -0.00192 -0.00271 1.78510 A8 1.95927 -0.00021 0.00028 -0.00022 0.00006 1.95934 A9 2.00483 0.00219 0.00251 0.00041 0.00292 2.00775 A10 2.12433 -0.00112 -0.00103 -0.00077 -0.00179 2.12254 A11 2.15399 -0.00106 -0.00148 0.00034 -0.00113 2.15285 A12 1.92759 0.00027 0.00031 0.00007 0.00039 1.92798 A13 2.14435 0.00024 0.00036 0.00029 0.00066 2.14501 A14 2.21113 -0.00051 -0.00061 -0.00051 -0.00112 2.21000 A15 1.96288 0.00090 0.00048 0.00126 0.00174 1.96461 A16 1.90130 -0.00030 0.00326 -0.00741 -0.00416 1.89714 A17 1.85919 -0.00036 -0.00247 0.00348 0.00100 1.86019 A18 1.93190 -0.00050 -0.00352 0.00566 0.00214 1.93404 A19 1.91280 -0.00008 0.00072 -0.00145 -0.00073 1.91207 A20 1.89325 0.00034 0.00166 -0.00177 -0.00011 1.89314 A21 1.91752 -0.00021 0.00204 -0.00522 -0.00319 1.91434 A22 1.92691 -0.00101 -0.00370 0.00699 0.00330 1.93021 A23 1.87220 0.00066 -0.00044 0.00024 -0.00020 1.87200 A24 1.90662 0.00120 0.00165 0.00046 0.00212 1.90873 A25 1.91405 -0.00093 -0.00133 0.00134 0.00001 1.91406 A26 1.92636 0.00024 0.00174 -0.00387 -0.00214 1.92423 A27 1.94578 0.00050 -0.00189 0.00274 0.00087 1.94664 A28 1.92958 -0.00067 -0.00433 0.00892 0.00460 1.93418 A29 1.88508 0.00003 0.00182 -0.00365 -0.00184 1.88324 A30 1.91430 -0.00059 -0.00111 -0.00111 -0.00220 1.91210 A31 1.90125 -0.00018 0.00280 -0.00587 -0.00307 1.89818 A32 1.88646 0.00095 0.00299 -0.00142 0.00156 1.88801 A33 1.92483 0.00024 -0.00249 0.00517 0.00268 1.92751 A34 1.92452 0.00013 0.00242 -0.00394 -0.00152 1.92300 A35 1.93084 -0.00018 -0.00034 -0.00003 -0.00037 1.93047 A36 1.89681 -0.00013 0.00082 -0.00163 -0.00081 1.89599 A37 1.89738 -0.00013 -0.00159 0.00232 0.00074 1.89812 A38 1.88860 0.00006 0.00120 -0.00197 -0.00077 1.88783 A39 1.98140 0.00104 0.00089 -0.00093 -0.00005 1.98135 A40 2.13954 0.00152 -0.00133 0.00431 0.00295 2.14249 A41 2.16192 -0.00256 0.00056 -0.00389 -0.00335 2.15857 A42 1.92649 0.00043 0.00051 -0.00002 0.00049 1.92698 A43 2.10697 -0.00019 0.00140 -0.00307 -0.00167 2.10530 A44 2.24944 -0.00023 -0.00192 0.00312 0.00120 2.25064 A45 1.99145 -0.00039 -0.00003 -0.00110 -0.00112 1.99032 A46 2.08814 0.00019 -0.00057 0.00177 0.00120 2.08934 A47 2.20351 0.00020 0.00057 -0.00065 -0.00008 2.20344 A48 2.11404 0.00024 0.00140 -0.00232 -0.00092 2.11312 A49 2.09260 0.00016 -0.00034 0.00114 0.00080 2.09340 A50 2.07654 -0.00039 -0.00106 0.00118 0.00013 2.07667 A51 2.10757 0.00027 0.00063 -0.00066 -0.00003 2.10754 A52 2.09991 -0.00029 -0.00157 0.00227 0.00070 2.10061 A53 2.07558 0.00002 0.00091 -0.00157 -0.00065 2.07493 A54 2.08881 0.00028 0.00146 -0.00222 -0.00076 2.08804 A55 2.09812 0.00019 0.00184 -0.00284 -0.00101 2.09711 A56 2.09623 -0.00047 -0.00330 0.00507 0.00177 2.09800 A57 2.09272 0.00014 0.00087 -0.00128 -0.00041 2.09231 A58 2.09333 0.00056 0.00222 -0.00328 -0.00106 2.09227 A59 2.09713 -0.00070 -0.00309 0.00455 0.00146 2.09859 A60 2.08766 0.00050 0.00240 -0.00359 -0.00119 2.08646 A61 2.09618 -0.00050 -0.00318 0.00487 0.00168 2.09786 A62 2.09934 -0.00000 0.00079 -0.00128 -0.00049 2.09885 A63 2.10863 0.00004 -0.00035 0.00075 0.00040 2.10903 A64 2.08414 -0.00026 -0.00216 0.00353 0.00137 2.08550 A65 2.09038 0.00022 0.00253 -0.00430 -0.00177 2.08860 A66 2.10235 -0.00124 -0.00163 0.00086 -0.00076 2.10159 A67 2.13909 0.00110 0.00072 0.00029 0.00103 2.14011 A68 2.04173 0.00014 0.00082 -0.00110 -0.00027 2.04146 A69 2.09477 0.00007 0.00030 -0.00063 -0.00033 2.09444 A70 2.08760 -0.00008 -0.00167 0.00301 0.00134 2.08894 A71 2.10081 0.00001 0.00136 -0.00238 -0.00102 2.09979 A72 2.06932 0.00005 0.00180 -0.00336 -0.00155 2.06777 A73 2.07682 -0.00009 -0.00033 0.00050 0.00017 2.07698 A74 2.13704 0.00004 -0.00147 0.00286 0.00138 2.13843 A75 2.06227 0.00001 0.00119 -0.00230 -0.00111 2.06116 A76 2.10163 -0.00008 -0.00258 0.00477 0.00219 2.10382 A77 2.11928 0.00007 0.00139 -0.00248 -0.00108 2.11820 A78 2.08234 0.00012 -0.00019 0.00062 0.00043 2.08277 A79 2.11893 0.00003 0.00145 -0.00265 -0.00120 2.11773 A80 2.08191 -0.00015 -0.00125 0.00203 0.00078 2.08268 A81 2.08151 0.00079 0.00132 -0.00132 0.00001 2.08152 A82 2.05348 -0.00042 -0.00069 0.00078 0.00009 2.05357 A83 2.14819 -0.00037 -0.00063 0.00054 -0.00010 2.14809 A84 3.13289 0.00078 0.00650 0.00190 0.00840 3.14128 A85 3.14653 -0.00031 -0.00395 0.00355 -0.00040 3.14613 D1 0.00557 -0.00017 -0.00492 0.00842 0.00350 0.00907 D2 3.12066 -0.00035 0.00168 -0.01251 -0.01086 3.10979 D3 0.00285 0.00015 0.00349 -0.00504 -0.00156 0.00129 D4 -3.11513 0.00008 0.00396 -0.00658 -0.00261 -3.11774 D5 1.27827 -0.00010 -0.04243 0.06768 0.02525 1.30352 D6 -0.82568 -0.00082 -0.04345 0.06601 0.02256 -0.80312 D7 -2.92539 -0.00094 -0.04315 0.06652 0.02337 -2.90202 D8 0.00227 0.00008 0.00150 -0.00189 -0.00039 0.00188 D9 3.10251 0.00011 -0.00108 0.00463 0.00355 3.10607 D10 -0.00350 -0.00008 -0.00134 0.00119 -0.00015 -0.00365 D11 -3.12951 -0.00012 -0.00636 0.01064 0.00429 -3.12522 D12 -3.09916 -0.00011 0.00180 -0.00653 -0.00473 -3.10389 D13 0.05802 -0.00015 -0.00321 0.00292 -0.00029 0.05772 D14 -1.57233 -0.00014 -0.01228 0.02368 0.01140 -1.56094 D15 2.56241 0.00010 -0.01045 0.02092 0.01047 2.57288 D16 0.52346 0.00005 -0.01272 0.02489 0.01216 0.53563 D17 1.51878 -0.00007 -0.01560 0.03200 0.01640 1.53518 D18 -0.62966 0.00016 -0.01377 0.02924 0.01547 -0.61419 D19 -2.66861 0.00012 -0.01604 0.03321 0.01717 -2.65144 D20 -0.00038 -0.00007 -0.00125 0.00206 0.00081 0.00044 D21 3.13220 0.00001 -0.00006 0.00042 0.00036 3.13256 D22 -0.00163 0.00002 0.00048 -0.00137 -0.00089 -0.00252 D23 -3.13404 -0.00006 -0.00073 0.00030 -0.00043 -3.13447 D24 0.00301 0.00003 0.00053 0.00006 0.00058 0.00360 D25 3.12828 0.00009 0.00578 -0.00982 -0.00403 3.12425 D26 -0.01241 0.00014 0.00490 -0.00933 -0.00443 -0.01684 D27 -3.12710 0.00025 -0.00176 0.01176 0.00998 -3.11713 D28 0.01486 -0.00003 -0.00215 0.00538 0.00322 0.01808 D29 -3.13952 -0.00006 -0.00370 0.00690 0.00319 -3.13632 D30 0.93647 0.00031 -0.01858 0.02552 0.00695 0.94341 D31 3.05264 -0.00029 -0.02080 0.03117 0.01036 3.06300 D32 -1.11721 0.00018 -0.01846 0.02753 0.00907 -1.10815 D33 3.06767 0.00020 -0.01659 0.02093 0.00435 3.07202 D34 -1.09934 -0.00041 -0.01881 0.02658 0.00777 -1.09157 D35 1.01399 0.00007 -0.01647 0.02294 0.00647 1.02046 D36 -1.12803 0.00026 -0.01627 0.02135 0.00509 -1.12294 D37 0.98815 -0.00035 -0.01849 0.02700 0.00851 0.99665 D38 3.10148 0.00012 -0.01614 0.02335 0.00721 3.10869 D39 -1.01899 -0.00061 -0.01552 -0.06974 -0.08525 -1.10424 D40 1.11532 -0.00149 -0.02122 -0.06299 -0.08422 1.03110 D41 -3.10717 -0.00070 -0.01900 -0.06183 -0.08082 3.09519 D42 -3.12945 -0.00049 -0.01679 -0.06796 -0.08475 3.06898 D43 -0.99514 -0.00137 -0.02249 -0.06122 -0.08372 -1.07886 D44 1.06555 -0.00059 -0.02027 -0.06005 -0.08032 0.98523 D45 1.04790 -0.00027 -0.01729 -0.06749 -0.08478 0.96313 D46 -3.10097 -0.00115 -0.02300 -0.06075 -0.08375 3.09847 D47 -1.04027 -0.00036 -0.02077 -0.05958 -0.08035 -1.12062 D48 -0.03502 0.00030 0.01301 0.00761 0.02062 -0.01440 D49 3.11368 0.00066 0.02128 -0.00025 0.02103 3.13471 D50 2.04674 -0.00008 0.01446 0.00223 0.01669 2.06342 D51 -1.08775 0.00029 0.02273 -0.00563 0.01710 -1.07065 D52 -2.13508 0.00097 0.01675 0.00121 0.01797 -2.11711 D53 1.01362 0.00134 0.02503 -0.00665 0.01838 1.03200 D54 1.01240 -0.00042 -0.00839 0.01734 0.00895 1.02135 D55 3.10732 -0.00034 -0.00742 0.01610 0.00868 3.11600 D56 -1.08731 -0.00030 -0.00458 0.01109 0.00651 -1.08080 D57 -1.13069 0.00050 -0.00087 0.00492 0.00405 -1.12664 D58 0.96423 0.00058 0.00010 0.00368 0.00378 0.96801 D59 3.05279 0.00063 0.00294 -0.00133 0.00161 3.05440 D60 3.09098 -0.00019 -0.00550 0.01074 0.00524 3.09622 D61 -1.09729 -0.00012 -0.00453 0.00950 0.00497 -1.09232 D62 0.99127 -0.00007 -0.00169 0.00448 0.00280 0.99407 D63 2.38869 -0.00004 -0.01089 0.00960 -0.00129 2.38740 D64 -0.78217 -0.00018 -0.00362 -0.01345 -0.01706 -0.79923 D65 -1.74185 -0.00027 -0.01690 0.01831 0.00140 -1.74044 D66 1.37048 -0.00041 -0.00963 -0.00473 -0.01436 1.35612 D67 0.32884 -0.00027 -0.01240 0.00978 -0.00263 0.32621 D68 -2.84202 -0.00041 -0.00513 -0.01326 -0.01839 -2.86042 D69 -0.01039 -0.00010 -0.00157 0.00102 -0.00054 -0.01093 D70 -3.13821 -0.00007 0.00011 -0.00063 -0.00052 -3.13873 D71 3.10512 -0.00002 -0.00203 0.00260 0.00058 3.10570 D72 -0.02270 0.00001 -0.00034 0.00095 0.00060 -0.02210 D73 2.86377 0.00005 0.00017 0.00091 0.00108 2.86485 D74 -0.27837 0.00004 -0.00101 0.00272 0.00171 -0.27666 D75 -0.29229 0.00001 -0.00159 0.00263 0.00104 -0.29125 D76 2.84876 -0.00000 -0.00277 0.00444 0.00167 2.85043 D77 3.13096 -0.00001 -0.00243 0.00435 0.00192 3.13288 D78 -0.02777 -0.00005 -0.00448 0.00747 0.00298 -0.02478 D79 -0.01009 -0.00000 -0.00126 0.00256 0.00130 -0.00879 D80 3.11437 -0.00003 -0.00332 0.00568 0.00236 3.11673 D81 -3.13432 0.00002 0.00253 -0.00435 -0.00183 -3.13615 D82 -0.00254 0.00005 0.00395 -0.00667 -0.00271 -0.00526 D83 0.00674 0.00001 0.00138 -0.00258 -0.00121 0.00553 D84 3.13851 0.00004 0.00281 -0.00490 -0.00209 3.13642 D85 0.00678 -0.00001 -0.00013 -0.00010 -0.00023 0.00656 D86 3.13924 -0.00002 -0.00056 0.00056 -0.00000 3.13924 D87 -3.11791 0.00002 0.00193 -0.00322 -0.00129 -3.11919 D88 0.01455 0.00001 0.00149 -0.00255 -0.00106 0.01349 D89 3.13827 0.00002 0.00158 -0.00286 -0.00128 3.13699 D90 -0.00003 0.00002 0.00143 -0.00239 -0.00096 -0.00099 D91 0.00580 0.00002 0.00198 -0.00348 -0.00149 0.00431 D92 -3.13250 0.00002 0.00184 -0.00300 -0.00117 -3.13367 D93 -3.14157 -0.00001 -0.00146 0.00283 0.00137 -3.14020 D94 0.00473 -0.00003 -0.00242 0.00414 0.00172 0.00645 D95 -0.00327 -0.00001 -0.00132 0.00236 0.00104 -0.00223 D96 -3.14015 -0.00004 -0.00227 0.00367 0.00140 -3.13876 D97 -0.00014 -0.00000 -0.00009 0.00014 0.00005 -0.00010 D98 -3.13189 -0.00003 -0.00151 0.00242 0.00092 -3.13097 D99 3.13673 0.00002 0.00085 -0.00115 -0.00030 3.13643 D100 0.00499 -0.00001 -0.00056 0.00113 0.00057 0.00556 D101 -3.12901 0.00008 0.00324 -0.00348 -0.00023 -3.12925 D102 0.01356 0.00015 0.00027 0.00290 0.00318 0.01674 D103 0.00586 -0.00026 -0.00458 0.00396 -0.00062 0.00524 D104 -3.13475 -0.00019 -0.00755 0.01034 0.00279 -3.13196 D105 -0.01413 0.00041 -0.00002 0.00421 0.00420 -0.00993 D106 3.12898 -0.00012 -0.00411 0.00470 0.00060 3.12958 D107 3.13434 0.00076 0.00801 -0.00340 0.00461 3.13894 D108 -0.00574 0.00024 0.00392 -0.00291 0.00101 -0.00473 D109 3.13855 0.00012 0.00233 -0.00239 -0.00006 3.13849 D110 -0.00224 0.00010 0.00226 -0.00261 -0.00035 -0.00259 D111 -0.00403 0.00004 0.00533 -0.00882 -0.00349 -0.00752 D112 3.13836 0.00002 0.00526 -0.00904 -0.00378 3.13458 D113 3.14050 0.00008 0.00096 -0.00029 0.00068 3.14117 D114 0.00166 -0.00007 -0.00150 0.00174 0.00023 0.00189 D115 -0.00190 0.00011 0.00104 -0.00007 0.00097 -0.00093 D116 -3.14074 -0.00005 -0.00143 0.00196 0.00052 -3.14022 D117 0.00214 -0.00014 -0.00178 0.00119 -0.00059 0.00156 D118 -3.13730 -0.00025 -0.00257 0.00088 -0.00169 -3.13900 D119 3.14095 0.00002 0.00071 -0.00084 -0.00013 3.14082 D120 0.00151 -0.00009 -0.00008 -0.00116 -0.00124 0.00027 D121 -3.13835 -0.00056 -0.00476 0.00082 -0.00395 3.14088 D122 0.00175 -0.00004 -0.00074 0.00034 -0.00040 0.00134 D123 0.00114 -0.00045 -0.00399 0.00112 -0.00287 -0.00173 D124 3.14124 0.00007 0.00004 0.00064 0.00068 -3.14127 Item Value Threshold Converged? Maximum Force 0.002557 0.000002 NO RMS Force 0.000549 0.000001 NO Maximum Displacement 0.431735 0.000006 NO RMS Displacement 0.112489 0.000004 NO Predicted change in Energy=-3.135541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966238 7.960203 6.720533 2 9 0 -1.991548 10.791208 2.765245 3 9 0 2.433561 9.303811 0.014420 4 8 0 1.082630 8.468924 4.538271 5 7 0 1.101436 11.271338 5.062823 6 7 0 2.120771 11.029815 5.913147 7 7 0 2.669387 12.683492 4.474312 8 7 0 -0.487960 7.384967 6.509754 9 7 0 3.767213 4.148611 11.948205 10 6 0 3.034590 11.899044 5.520510 11 6 0 1.444403 12.253450 4.214044 12 6 0 -0.116741 10.490454 5.115081 13 6 0 -0.054449 9.227768 4.212677 14 6 0 -1.356463 8.382189 4.412707 15 6 0 -1.394139 7.175209 3.468448 16 6 0 -1.474876 7.911282 5.837083 17 6 0 -2.185462 7.242160 8.064305 18 6 0 -0.864484 7.009173 7.781303 19 6 0 2.981912 4.637690 11.243268 20 6 0 0.123316 6.403296 8.683859 21 6 0 -0.116443 6.311774 10.063663 22 6 0 0.814917 5.730059 10.907062 23 6 0 2.015506 5.233413 10.377651 24 6 0 2.271528 5.323912 9.002314 25 6 0 1.329584 5.904849 8.168820 26 6 0 0.083742 9.646061 2.754451 27 6 0 1.209670 9.276657 2.017166 28 6 0 1.333524 9.674204 0.695451 29 6 0 0.370533 10.436064 0.053258 30 6 0 -0.758783 10.807857 0.774598 31 6 0 -0.881234 10.410536 2.096151 32 1 0 3.995187 11.973791 6.013292 33 1 0 0.778153 12.628374 3.449990 34 1 0 0.875229 8.029087 5.388104 35 1 0 -2.211994 9.026042 4.194318 36 1 0 -2.737517 7.015700 8.965550 37 1 0 -1.031205 6.710636 10.488744 38 1 0 0.620614 5.666394 11.972122 39 1 0 3.198885 4.937321 8.593344 40 1 0 1.521211 5.966940 7.103540 41 1 0 1.981584 8.675821 2.481768 42 1 0 0.499841 10.728258 -0.982850 43 1 0 -1.545904 11.401620 0.323403 44 1 0 -0.953629 11.128875 4.830801 45 1 0 -0.249253 10.189787 6.154792 46 1 0 -0.523791 6.535261 3.632305 47 1 0 -2.297901 6.587102 3.644397 48 1 0 -1.398274 7.502530 2.425765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.960736 0.000000 3 F 8.714073 5.418577 0.000000 4 O 4.627569 4.241131 4.794505 0.000000 5 N 5.500690 3.882775 5.579614 2.851146 0.000000 6 N 5.996003 5.184341 6.154015 3.086452 1.349232 7 N 7.688643 5.312811 5.600758 4.503828 2.190660 8 N 2.552878 5.280587 7.376084 2.743805 4.441134 9 N 9.337888 12.712756 13.067897 8.987726 10.259049 10 C 7.277668 5.837880 6.116657 4.067021 2.083405 11 C 6.645917 4.005363 5.226437 3.815579 1.342608 12 C 4.135128 3.021106 5.824852 2.420286 1.447917 13 C 4.046551 2.879541 4.880711 1.405277 2.496998 14 C 2.845261 2.986776 5.878656 2.443863 3.848520 15 C 3.696453 3.731868 5.577862 2.992090 5.054523 16 C 1.734081 4.242300 7.149715 2.922108 4.304281 17 C 1.711994 6.380703 9.507178 4.961683 6.003904 18 C 2.539106 6.382389 8.744538 4.054551 5.424115 19 C 8.177696 11.596463 12.172116 7.952523 9.259556 20 C 3.977933 7.665273 9.429178 4.730011 6.145442 21 C 4.692032 8.766313 10.790834 6.051531 7.147650 22 C 6.066111 9.989027 11.577624 6.937908 8.058722 23 C 6.754826 10.241791 11.141790 6.740709 8.095644 24 C 6.292118 9.325565 9.830976 5.588583 7.229148 25 C 4.977560 8.006562 8.903143 4.451557 6.204714 26 C 5.279612 2.370297 3.625817 2.359119 3.000968 27 C 6.425957 3.619570 2.347262 2.650385 3.642320 28 C 7.597852 4.072819 1.345762 4.035209 4.656033 29 C 7.855984 3.613922 2.353633 4.948946 5.131048 30 C 6.952419 2.341509 3.609859 4.798608 4.697245 31 C 5.633496 1.351072 4.067715 3.686538 3.670573 32 H 8.066630 6.912981 6.749366 4.789861 3.125800 33 H 6.819732 3.393420 5.059272 4.310230 2.132438 34 H 4.066569 4.767296 5.738449 0.979126 3.266370 35 H 2.843705 2.281809 6.255389 3.359053 4.095666 36 H 2.446325 7.297583 10.587645 6.025462 6.933923 37 H 4.416468 8.787819 11.333165 6.554999 7.401945 38 H 6.760640 10.856044 12.629498 7.958001 8.909826 39 H 7.117161 9.755784 9.656599 5.778787 7.548751 40 H 4.925139 7.377929 7.888138 3.610109 5.698892 41 H 6.554402 4.510100 2.585819 2.253914 3.764733 42 H 8.889203 4.501022 2.600552 5.993914 6.099755 43 H 7.401619 2.556129 4.509148 5.768449 5.430238 44 H 4.202638 2.336197 6.164531 3.362628 2.073022 45 H 3.559932 3.858279 6.759187 2.710798 2.046096 46 H 4.187261 4.584669 5.431381 2.672156 5.207512 47 H 3.434340 4.305957 6.553166 3.970927 5.958985 48 H 4.594889 3.358961 4.872593 3.398747 5.235126 6 7 8 9 10 6 N 0.000000 7 N 2.259617 0.000000 8 N 4.521763 6.495092 0.000000 9 N 9.299660 11.397740 7.626090 0.000000 10 C 1.320904 1.357668 5.810667 10.095603 0.000000 11 C 2.200388 1.324107 5.718955 11.441202 2.088337 12 C 2.436038 3.603124 3.424466 10.099290 3.475540 13 C 3.297053 4.407920 2.976644 10.012059 4.288158 14 C 4.620866 5.891729 2.479185 10.047834 5.733833 15 C 5.761001 6.918467 3.180362 10.378157 6.792585 16 C 4.760222 6.465759 1.305181 8.887238 6.028080 17 C 6.125149 8.128080 2.306195 7.751714 7.443547 18 C 5.344841 7.458038 1.378343 6.855546 6.650173 19 C 8.367259 10.519095 6.480255 1.163113 9.245539 20 C 5.750770 7.977695 2.462533 5.386794 6.977502 21 C 6.670219 8.921909 3.730956 4.828412 7.860460 22 C 7.398099 9.652438 4.875708 3.507279 8.485179 23 C 7.317182 9.527888 5.084993 2.590736 8.310294 24 C 6.490224 8.650116 4.251538 3.506662 7.479143 25 C 5.655026 7.835462 2.871710 4.828059 6.771334 26 C 4.005200 4.343900 4.420599 11.327623 4.629743 27 C 4.368333 4.446894 5.161762 11.465750 4.741378 28 C 5.448100 5.011999 6.508804 12.770258 5.578954 29 C 6.144443 5.466387 7.192534 13.876573 6.255267 30 C 5.894555 5.381286 6.684425 13.772425 6.172848 31 C 4.895406 4.840339 5.365503 12.565139 5.410690 32 H 2.101084 2.151716 6.434469 9.823880 1.082205 33 H 3.228801 2.151520 6.201494 12.371763 3.148092 34 H 3.291112 5.071242 1.879169 8.152091 4.433614 35 H 5.073691 6.105998 3.320643 10.939060 6.126954 36 H 7.002375 9.029379 3.350791 7.708952 8.308584 37 H 7.037497 9.248934 4.072125 5.631946 8.254309 38 H 8.229698 10.471594 5.832658 3.493612 9.289591 39 H 6.742720 8.789195 4.891334 3.492872 7.611497 40 H 5.235381 7.303643 2.529852 5.641066 6.323460 41 H 4.163535 4.528214 4.897920 10.644131 4.553234 42 H 7.090354 6.189546 8.263925 14.872110 7.077385 43 H 6.695370 6.053257 7.451422 14.695965 6.945378 44 H 3.260862 3.958555 4.129477 11.030317 4.120042 45 H 2.526075 4.190588 2.837252 9.283935 3.755995 46 H 5.691834 6.978976 3.000499 9.657277 6.708022 47 H 6.664053 7.907508 3.481774 10.568116 7.757061 48 H 6.081715 6.898172 4.185864 11.340542 6.968290 11 12 13 14 15 11 C 0.000000 12 C 2.521347 0.000000 13 C 3.376584 1.553251 0.000000 14 C 4.782362 2.544607 1.565329 0.000000 15 C 5.865302 3.915865 2.561571 1.532920 0.000000 16 C 5.478218 3.002990 2.527735 1.504867 2.481684 17 C 7.287898 4.850665 4.828964 3.914215 4.663966 18 C 6.749722 4.448279 4.279417 3.670784 4.348427 19 C 10.477296 9.022814 8.928466 8.916240 9.275595 20 C 7.479895 5.431268 5.291569 4.934420 5.486258 21 C 8.482794 6.476869 6.537652 6.144719 6.773100 22 C 9.367357 7.554893 7.602931 7.343388 7.893122 23 C 9.359334 7.738062 7.631938 7.540923 7.945649 24 C 8.463461 6.892574 6.602339 6.601505 6.891160 25 C 7.480520 5.696047 5.348682 5.240272 5.579067 26 C 3.283335 2.515108 1.523316 2.534044 2.966317 27 C 3.707111 3.581863 2.533901 3.622668 3.647208 28 C 4.364093 4.722569 3.807447 4.766899 4.623271 29 C 4.665644 5.085513 4.352167 5.119152 5.040909 30 C 4.332847 4.399177 3.848786 4.413267 4.566906 31 C 3.645599 3.115248 2.561678 3.115520 3.551564 32 H 3.134007 4.462625 5.213676 6.640907 7.651631 33 H 1.080850 2.853781 3.583161 4.849072 5.869941 34 H 4.421269 2.667747 1.919053 2.461002 3.092607 35 H 4.877069 2.717056 2.167033 1.092783 2.149734 36 H 8.215796 5.811067 5.889134 4.950049 5.661117 37 H 8.730595 6.633215 6.832205 6.310160 7.045006 38 H 10.210569 8.416309 8.564349 8.272191 8.868384 39 H 8.705298 7.343635 6.941351 7.077856 7.236614 40 H 6.919197 5.205673 4.633874 4.621149 4.813842 41 H 4.011081 3.824944 2.728758 3.867467 3.823726 42 H 5.497828 6.133635 5.436194 6.169435 6.002113 43 H 4.980426 5.082608 4.698566 5.086773 5.270379 44 H 2.719488 1.090311 2.191988 2.807377 4.204941 45 H 3.300557 1.090394 2.176060 2.743754 4.197009 46 H 6.075352 4.243568 2.794049 2.171063 1.092652 47 H 6.814459 4.707073 3.511287 2.167705 1.092527 48 H 5.818075 4.219293 2.824069 2.173358 1.092860 16 17 18 19 20 16 C 0.000000 17 C 2.431702 0.000000 18 C 2.228535 1.370896 0.000000 19 C 7.733447 6.602334 5.692442 0.000000 20 C 3.596161 2.533376 1.468823 4.223685 0.000000 21 C 4.718871 3.023886 2.501019 3.714005 1.403467 22 C 5.975414 4.401135 3.771855 2.449933 2.423674 23 C 6.322223 5.199496 4.264820 1.427627 2.796058 24 C 5.545153 4.942094 3.763714 2.448963 2.425139 25 C 4.162664 3.762296 2.486691 3.713234 1.403138 26 C 3.865407 6.254805 5.755133 10.273422 6.758326 27 C 4.864443 7.227309 6.532142 10.477682 7.340379 28 C 6.118119 8.520453 7.883078 11.804241 8.716542 29 C 6.575157 8.995055 8.543508 12.870772 9.529513 30 C 5.876367 8.239505 7.970890 12.714433 9.095860 31 C 4.537979 6.881750 6.624991 11.485617 7.775923 32 H 6.815910 8.049560 7.168661 9.066298 7.290661 33 H 5.746766 7.686756 7.282442 11.377292 8.159277 34 H 2.395507 4.141152 3.129573 7.086793 3.751076 35 H 2.117714 4.261425 4.330128 9.793978 5.699864 36 H 3.490507 1.080875 2.216018 6.599605 2.939175 37 H 4.824557 2.737285 2.728949 4.579467 2.164483 38 H 6.860707 5.062423 4.644517 2.676787 3.406318 39 H 6.187525 5.880762 4.632812 2.675622 3.408284 40 H 3.789580 4.035924 2.690195 4.586709 2.154513 41 H 4.877477 7.112270 6.242026 9.699023 6.861739 42 H 7.638478 10.060554 9.617866 13.882855 10.596807 43 H 6.525961 8.810886 8.682062 13.619667 9.882650 44 H 3.411335 5.203798 5.068073 9.936987 6.191685 45 H 2.606660 4.010443 3.624963 8.195048 4.568644 46 H 2.767498 4.785758 4.189850 8.591710 5.094541 47 H 2.690483 4.469602 4.398502 9.456188 5.593948 48 H 3.436573 5.699175 5.404638 10.253862 6.533551 21 22 23 24 25 21 C 0.000000 22 C 1.384611 0.000000 23 C 2.409701 1.402977 0.000000 24 C 2.793697 2.432023 1.401888 0.000000 25 C 2.418059 2.791667 2.408371 1.385445 0.000000 26 C 8.036301 9.073851 9.017559 7.905895 6.698074 27 C 8.677282 9.579376 9.321744 8.095927 7.016147 28 C 10.058416 10.959117 10.673833 9.423845 8.370143 29 C 10.837671 11.838456 11.677612 10.480148 9.344199 30 C 10.339927 11.442351 11.445075 10.341748 9.114565 31 C 8.992552 10.120077 10.187097 9.138311 7.878213 32 H 8.085137 8.546771 8.270397 7.491739 6.970208 33 H 9.189146 10.158545 10.208280 9.295894 8.232693 34 H 5.078723 5.978969 5.831947 4.725477 3.528627 35 H 6.797632 8.067629 8.395797 7.544837 6.171004 36 H 2.927693 4.247602 5.268946 5.287157 4.290696 37 H 1.084700 2.131828 3.387768 3.878212 3.406562 38 H 2.145224 1.084509 2.162298 3.415051 3.876158 39 H 3.878448 3.415411 2.161437 1.084758 2.147235 40 H 3.400463 3.875790 3.391488 2.140515 1.084158 41 H 8.214351 9.001345 8.613727 7.337362 6.359714 42 H 11.912622 12.901600 12.710293 11.491272 10.378189 43 H 11.082533 12.237399 12.321458 11.262097 10.001675 44 H 7.161577 8.318409 8.622052 7.842242 6.606503 45 H 5.507803 6.603462 6.894006 6.175716 4.990965 46 H 6.448119 7.440603 7.324106 6.173991 4.940889 47 H 6.785392 7.947985 8.110158 7.154202 5.839052 48 H 7.835717 8.942721 8.946243 7.839950 6.555644 26 27 28 29 30 26 C 0.000000 27 C 1.395622 0.000000 28 C 2.408781 1.385754 0.000000 29 C 2.828921 2.430085 1.385712 0.000000 30 C 2.445288 2.786280 2.381004 1.390653 0.000000 31 C 1.396051 2.379874 2.722003 2.396035 1.385410 32 H 5.598016 5.568004 6.375891 7.143160 7.169627 33 H 3.140091 3.670586 4.077137 4.063270 3.582482 34 H 3.190171 3.609917 4.993739 5.874423 5.628143 35 H 2.779937 4.063322 5.023234 5.079959 4.120822 36 H 7.311365 8.304954 9.593517 10.039314 9.240538 37 H 8.347403 9.130916 10.501584 11.168844 10.546378 38 H 10.054424 10.605759 11.988915 12.840234 12.398464 39 H 8.122132 8.126065 9.396507 10.543663 10.547944 40 H 5.875102 6.076387 7.405581 8.426364 8.287844 41 H 2.148843 1.082918 2.146550 3.404645 3.869059 42 H 3.913017 3.407506 2.150059 1.084258 2.163120 43 H 3.412876 3.870076 3.378386 2.162870 1.084293 44 H 2.754289 4.003388 4.944518 5.005828 4.073549 45 H 3.459601 4.481318 5.707487 6.137874 5.439496 46 H 3.288892 3.623371 4.682702 5.368954 5.145560 47 H 3.977620 4.710058 5.604795 5.901807 5.330985 48 H 2.626620 3.180543 3.895238 4.166904 3.749732 31 32 33 34 35 31 C 0.000000 32 H 6.447266 0.000000 33 H 3.083059 4.165130 0.000000 34 H 4.426445 5.068105 4.991909 0.000000 35 H 2.844301 7.108234 4.740443 3.456877 0.000000 36 H 7.884120 8.867232 8.618785 5.184304 5.204067 37 H 9.173188 8.543717 9.372165 5.602619 6.809932 38 H 11.058808 9.310137 11.005486 6.999746 8.933372 39 H 9.424275 7.536755 9.563803 5.023142 8.083730 40 H 7.112751 6.587219 7.633824 2.759069 5.635468 41 H 3.369520 5.234775 4.243627 3.176330 4.543301 42 H 3.389478 7.919268 4.830938 6.929321 6.087253 43 H 2.136977 7.962783 4.084325 6.548821 4.590319 44 H 2.828350 5.157805 2.674735 3.641977 2.531897 45 H 4.113477 4.606297 3.783943 2.553605 3.008340 46 H 4.183933 7.461091 6.233324 2.696591 3.061026 47 H 4.361497 8.615745 6.782100 3.897255 2.501644 48 H 2.971948 7.870956 5.662168 3.771144 2.472045 36 37 38 39 40 36 H 0.000000 37 H 2.307527 0.000000 38 H 4.705012 2.453438 0.000000 39 H 6.300719 4.962948 4.312212 0.000000 40 H 4.764844 4.304361 4.960291 2.468648 0.000000 41 H 8.189344 8.777843 10.048667 7.267019 5.376872 42 H 11.101092 12.250831 13.909290 11.511876 9.439441 43 H 9.764371 11.207338 13.163558 11.519206 9.214836 44 H 6.098903 7.179080 9.127727 8.350775 6.159200 45 H 4.915959 5.612405 7.420181 6.739777 4.676228 46 H 5.794386 6.877425 8.462691 6.404969 4.068721 47 H 5.356457 6.961672 8.872229 7.578161 5.189980 48 H 6.693233 8.110084 9.928758 8.108834 5.723898 41 42 43 44 45 41 H 0.000000 42 H 4.290878 0.000000 43 H 4.952948 2.518885 0.000000 44 H 4.488976 6.005964 4.554318 0.000000 45 H 4.556296 7.197014 6.095485 1.769458 0.000000 46 H 3.490364 6.318917 5.972856 4.766807 4.449031 47 H 4.901883 6.810870 5.896956 4.882861 4.845450 48 H 3.578155 5.062294 4.432226 4.374047 4.737851 46 47 48 46 H 0.000000 47 H 1.774909 0.000000 48 H 1.776533 1.769859 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2282788 0.0720765 0.0654492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2300948407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.032870 -0.002450 -0.000529 Rot= 0.999999 -0.000201 -0.000498 0.000953 Ang= -0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3025 2549. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1355 741. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75118759 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 -0.000539937 0.000995562 -0.000259822 2 9 -0.000882595 0.000614753 0.000642305 3 9 -0.001762507 0.000576738 0.000840747 4 8 -0.002860404 0.000493629 0.000479838 5 7 -0.000633569 -0.001787246 0.001483347 6 7 -0.000285977 -0.000922385 0.000417253 7 7 -0.001682897 -0.000549458 -0.000537082 8 7 -0.000549858 0.001034454 0.000652188 9 7 -0.000868531 0.000736330 -0.000848809 10 6 -0.001591069 0.000306645 -0.000942442 11 6 0.002600361 0.001969138 0.000338950 12 6 0.001845195 -0.000003602 -0.000411588 13 6 0.001070163 -0.000257710 0.000370121 14 6 0.000796828 -0.000002634 0.000321727 15 6 -0.000157851 -0.000353278 0.000298999 16 6 0.000658738 -0.000745037 -0.000696584 17 6 -0.000045794 -0.000267048 -0.000062340 18 6 0.000512791 -0.000024903 -0.000290151 19 6 0.001354491 -0.001297250 0.001493264 20 6 0.000504936 -0.000068385 0.000161788 21 6 0.000645550 -0.000388330 -0.000970470 22 6 0.000380340 0.000014692 -0.001251345 23 6 0.000085148 0.000152130 0.000037713 24 6 -0.001298108 0.000429687 0.000826109 25 6 -0.000796647 0.000214594 0.000249106 26 6 0.000086564 -0.000127622 -0.000834628 27 6 -0.000262181 0.000010308 0.000348948 28 6 0.001779186 -0.000436586 -0.001098526 29 6 0.000039991 -0.000112702 -0.000012673 30 6 0.000089888 -0.000121715 0.000232239 31 6 0.000884939 0.000069417 -0.000458182 32 1 -0.000221118 -0.000027557 -0.000150557 33 1 0.000194294 0.000021162 -0.000429494 34 1 0.001379810 -0.000533592 -0.000856117 35 1 -0.000259096 0.000423518 -0.000149438 36 1 0.000183340 -0.000091399 -0.000135615 37 1 -0.000184385 0.000253589 -0.000137766 38 1 0.000451618 -0.000186389 0.000083667 39 1 0.000063794 -0.000017183 0.000398247 40 1 -0.000325032 0.000335456 -0.000145535 41 1 -0.000034668 0.000240911 0.000225144 42 1 0.000216438 -0.000100947 0.000114382 43 1 -0.000167157 0.000016155 0.000138794 44 1 -0.000469936 0.000296627 -0.000642688 45 1 -0.000031975 -0.000398258 0.000853097 46 1 0.000157285 0.000218270 0.000016662 47 1 -0.000151725 -0.000390519 0.000068448 48 1 0.000081329 -0.000212027 0.000228769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860404 RMS 0.000733980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002787955 RMS 0.000532721 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= -5.32D-05 DEPred=-3.14D-04 R= 1.70D-01 Trust test= 1.70D-01 RLast= 2.64D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00242 0.00332 0.00460 0.00609 0.00812 Eigenvalues --- 0.01095 0.01177 0.01283 0.01493 0.01584 Eigenvalues --- 0.01703 0.01719 0.01764 0.01802 0.01867 Eigenvalues --- 0.02018 0.02080 0.02088 0.02141 0.02148 Eigenvalues --- 0.02181 0.02183 0.02186 0.02191 0.02213 Eigenvalues --- 0.02218 0.02221 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02283 0.02354 0.02467 Eigenvalues --- 0.02480 0.02535 0.02562 0.04203 0.04506 Eigenvalues --- 0.04924 0.05374 0.05468 0.05563 0.05647 Eigenvalues --- 0.05903 0.06639 0.07282 0.09585 0.12592 Eigenvalues --- 0.15484 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16053 0.16407 0.16469 Eigenvalues --- 0.17635 0.18756 0.20274 0.21905 0.22070 Eigenvalues --- 0.22295 0.22706 0.23226 0.23518 0.23697 Eigenvalues --- 0.23730 0.24312 0.24617 0.24934 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25160 Eigenvalues --- 0.26200 0.27372 0.28105 0.29171 0.29312 Eigenvalues --- 0.30513 0.31221 0.33509 0.34256 0.34433 Eigenvalues --- 0.34485 0.34564 0.34642 0.34689 0.35322 Eigenvalues --- 0.35412 0.35420 0.35454 0.35473 0.35503 Eigenvalues --- 0.35593 0.35702 0.35845 0.35872 0.35971 Eigenvalues --- 0.36307 0.39547 0.41169 0.41736 0.42472 Eigenvalues --- 0.42950 0.43064 0.44679 0.45513 0.46391 Eigenvalues --- 0.46745 0.46818 0.47005 0.47054 0.47658 Eigenvalues --- 0.47852 0.48140 0.48388 0.49432 0.52167 Eigenvalues --- 0.52293 0.53956 0.54446 0.56759 0.59707 Eigenvalues --- 0.63144 0.64103 1.26788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.42427048D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31281 0.23382 0.17299 0.28038 Iteration 1 RMS(Cart)= 0.06412589 RMS(Int)= 0.00034549 Iteration 2 RMS(Cart)= 0.00112190 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00014 0.00398 0.00000 0.00398 3.28092 R2 3.23520 0.00050 0.00194 0.00000 0.00194 3.23714 R3 2.55316 0.00122 0.00316 0.00000 0.00316 2.55632 R4 2.54312 -0.00202 -0.00618 0.00000 -0.00618 2.53694 R5 2.65559 -0.00126 -0.00587 0.00000 -0.00587 2.64972 R6 1.85028 -0.00080 -0.00507 0.00000 -0.00507 1.84521 R7 2.54968 -0.00106 -0.00050 0.00000 -0.00050 2.54918 R8 2.53716 0.00157 0.00395 0.00000 0.00395 2.54111 R9 2.73617 -0.00191 -0.00603 0.00000 -0.00603 2.73013 R10 2.49615 -0.00010 -0.00048 0.00000 -0.00048 2.49567 R11 2.56562 -0.00037 -0.00057 0.00000 -0.00057 2.56505 R12 2.50220 -0.00279 -0.00500 0.00000 -0.00501 2.49719 R13 2.46643 -0.00077 -0.00236 0.00000 -0.00236 2.46407 R14 2.60469 -0.00087 -0.00106 0.00000 -0.00106 2.60363 R15 2.19797 -0.00141 -0.00107 0.00000 -0.00107 2.19690 R16 2.04507 -0.00027 -0.00050 0.00000 -0.00050 2.04457 R17 2.04251 0.00019 0.00049 0.00000 0.00049 2.04300 R18 2.93522 -0.00089 -0.00038 0.00000 -0.00038 2.93484 R19 2.06039 0.00070 0.00134 0.00000 0.00134 2.06173 R20 2.06055 0.00093 0.00137 0.00000 0.00137 2.06191 R21 2.95804 -0.00101 -0.00137 0.00000 -0.00137 2.95667 R22 2.87865 0.00004 0.00073 0.00000 0.00073 2.87938 R23 2.89680 0.00021 -0.00022 0.00000 -0.00022 2.89658 R24 2.84379 -0.00120 -0.00208 0.00000 -0.00208 2.84171 R25 2.06506 0.00048 0.00122 0.00000 0.00122 2.06628 R26 2.06481 0.00000 -0.00037 0.00000 -0.00037 2.06444 R27 2.06458 0.00035 0.00051 0.00000 0.00051 2.06509 R28 2.06521 -0.00028 -0.00001 0.00000 -0.00001 2.06519 R29 2.59062 0.00015 0.00010 0.00000 0.00010 2.59072 R30 2.04256 -0.00019 -0.00036 0.00000 -0.00036 2.04220 R31 2.77567 -0.00013 -0.00004 0.00000 -0.00004 2.77564 R32 2.69782 0.00095 0.00163 0.00000 0.00163 2.69945 R33 2.65217 -0.00106 -0.00165 0.00000 -0.00165 2.65052 R34 2.65155 -0.00142 -0.00180 0.00000 -0.00180 2.64975 R35 2.61654 0.00024 -0.00023 0.00000 -0.00023 2.61630 R36 2.04979 0.00020 0.00065 0.00000 0.00065 2.05044 R37 2.65124 -0.00107 -0.00120 0.00000 -0.00120 2.65004 R38 2.04942 0.00001 0.00028 0.00000 0.00028 2.04971 R39 2.64918 -0.00079 -0.00125 0.00000 -0.00125 2.64793 R40 2.61811 0.00038 -0.00006 0.00000 -0.00006 2.61805 R41 2.04990 -0.00009 0.00015 0.00000 0.00015 2.05004 R42 2.04876 0.00010 0.00013 0.00000 0.00013 2.04889 R43 2.63734 -0.00052 -0.00057 0.00000 -0.00057 2.63677 R44 2.63815 -0.00004 -0.00041 0.00000 -0.00041 2.63775 R45 2.61869 0.00007 0.00074 0.00000 0.00074 2.61944 R46 2.04642 -0.00006 -0.00009 0.00000 -0.00009 2.04633 R47 2.61862 -0.00020 0.00056 0.00000 0.00056 2.61917 R48 2.62795 0.00024 -0.00016 0.00000 -0.00016 2.62780 R49 2.04895 -0.00011 -0.00005 0.00000 -0.00005 2.04890 R50 2.61805 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0.00000 0.00224 2.09935 A56 2.09800 -0.00073 -0.00401 0.00000 -0.00401 2.09399 A57 2.09231 0.00037 0.00105 0.00000 0.00105 2.09336 A58 2.09227 0.00066 0.00259 0.00000 0.00259 2.09486 A59 2.09859 -0.00104 -0.00364 0.00000 -0.00364 2.09496 A60 2.08646 0.00073 0.00285 0.00000 0.00285 2.08932 A61 2.09786 -0.00076 -0.00386 0.00000 -0.00386 2.09400 A62 2.09885 0.00003 0.00101 0.00000 0.00101 2.09986 A63 2.10903 -0.00007 -0.00055 0.00000 -0.00055 2.10848 A64 2.08550 -0.00043 -0.00274 0.00000 -0.00274 2.08277 A65 2.08860 0.00050 0.00330 0.00000 0.00330 2.09190 A66 2.10159 -0.00030 -0.00091 0.00000 -0.00091 2.10068 A67 2.14011 -0.00006 -0.00011 0.00000 -0.00010 2.14002 A68 2.04146 0.00036 0.00095 0.00000 0.00095 2.04241 A69 2.09444 -0.00006 0.00043 0.00000 0.00043 2.09487 A70 2.08894 -0.00018 -0.00231 0.00000 -0.00231 2.08664 A71 2.09979 0.00024 0.00188 0.00000 0.00188 2.10167 A72 2.06777 0.00032 0.00255 0.00000 0.00255 2.07033 A73 2.07698 -0.00018 -0.00040 0.00000 -0.00040 2.07659 A74 2.13843 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-2.95369 D8 0.00188 0.00006 0.00143 0.00000 0.00143 0.00332 D9 3.10607 0.00009 -0.00319 0.00000 -0.00321 3.10286 D10 -0.00365 -0.00001 -0.00110 0.00000 -0.00110 -0.00475 D11 -3.12522 -0.00020 -0.00808 0.00000 -0.00808 -3.13330 D12 -3.10389 -0.00003 0.00441 0.00000 0.00440 -3.09949 D13 0.05772 -0.00022 -0.00257 0.00000 -0.00258 0.05515 D14 -1.56094 -0.00005 -0.01754 0.00000 -0.01754 -1.57848 D15 2.57288 0.00010 -0.01572 0.00000 -0.01572 2.55716 D16 0.53563 -0.00007 -0.01867 0.00000 -0.01867 0.51695 D17 1.53518 -0.00001 -0.02345 0.00000 -0.02345 1.51173 D18 -0.61419 0.00014 -0.02163 0.00000 -0.02163 -0.63582 D19 -2.65144 -0.00003 -0.02458 0.00000 -0.02458 -2.67602 D20 0.00044 -0.00010 -0.00136 0.00000 -0.00137 -0.00093 D21 3.13256 0.00002 -0.00028 0.00000 -0.00028 3.13229 D22 -0.00252 0.00010 0.00073 0.00000 0.00074 -0.00179 D23 -3.13447 -0.00003 -0.00038 0.00000 -0.00038 -3.13485 D24 0.00360 -0.00005 0.00024 0.00000 0.00024 0.00384 D25 3.12425 0.00015 0.00754 0.00000 0.00754 3.13179 D26 -0.01684 0.00037 0.00637 0.00000 0.00637 -0.01047 D27 -3.11713 -0.00009 -0.00745 0.00000 -0.00744 -3.12457 D28 0.01808 -0.00011 -0.00366 0.00000 -0.00365 0.01443 D29 -3.13632 -0.00015 -0.00497 0.00000 -0.00497 -3.14129 D30 0.94341 -0.00005 -0.02295 0.00000 -0.02295 0.92047 D31 3.06300 -0.00052 -0.02579 0.00000 -0.02579 3.03721 D32 -1.10815 0.00011 -0.02370 0.00000 -0.02370 -1.13185 D33 3.07202 0.00006 -0.01929 0.00000 -0.01929 3.05273 D34 -1.09157 -0.00041 -0.02213 0.00000 -0.02213 -1.11370 D35 1.02046 0.00022 -0.02004 0.00000 -0.02004 1.00042 D36 -1.12294 -0.00002 -0.01945 0.00000 -0.01945 -1.14238 D37 0.99665 -0.00048 -0.02229 0.00000 -0.02229 0.97436 D38 3.10869 0.00014 -0.02020 0.00000 -0.02020 3.08849 D39 -1.10424 0.00084 0.04892 0.00000 0.04892 -1.05532 D40 1.03110 0.00084 0.04450 0.00000 0.04450 1.07560 D41 3.09519 0.00025 0.04372 0.00000 0.04372 3.13891 D42 3.06898 0.00072 0.04676 0.00000 0.04676 3.11574 D43 -1.07886 0.00073 0.04234 0.00000 0.04234 -1.03653 D44 0.98523 0.00013 0.04156 0.00000 0.04156 1.02679 D45 0.96313 0.00080 0.04663 0.00000 0.04664 1.00976 D46 3.09847 0.00081 0.04222 0.00000 0.04221 3.14068 D47 -1.12062 0.00021 0.04144 0.00000 0.04144 -1.07918 D48 -0.01440 -0.00012 -0.00656 0.00000 -0.00656 -0.02096 D49 3.13471 0.00012 -0.00060 0.00000 -0.00060 3.13411 D50 2.06342 0.00053 -0.00290 0.00000 -0.00290 2.06052 D51 -1.07065 0.00076 0.00306 0.00000 0.00306 -1.06759 D52 -2.11711 -0.00023 -0.00209 0.00000 -0.00210 -2.11920 D53 1.03200 0.00000 0.00386 0.00000 0.00387 1.03587 D54 1.02135 -0.00060 -0.01232 0.00000 -0.01232 1.00903 D55 3.11600 -0.00064 -0.01129 0.00000 -0.01129 3.10471 D56 -1.08080 -0.00042 -0.00742 0.00000 -0.00742 -1.08822 D57 -1.12664 0.00024 -0.00447 0.00000 -0.00447 -1.13111 D58 0.96801 0.00019 -0.00345 0.00000 -0.00345 0.96457 D59 3.05440 0.00041 0.00043 0.00000 0.00043 3.05483 D60 3.09622 0.00005 -0.00827 0.00000 -0.00827 3.08795 D61 -1.09232 0.00000 -0.00724 0.00000 -0.00724 -1.09956 D62 0.99407 0.00022 -0.00337 0.00000 -0.00337 0.99070 D63 2.38740 -0.00039 -0.00894 0.00000 -0.00893 2.37847 D64 -0.79923 0.00013 0.00620 0.00000 0.00620 -0.79303 D65 -1.74044 -0.00005 -0.01475 0.00000 -0.01475 -1.75519 D66 1.35612 0.00047 0.00039 0.00000 0.00038 1.35650 D67 0.32621 0.00014 -0.00895 0.00000 -0.00895 0.31726 D68 -2.86042 0.00066 0.00618 0.00000 0.00618 -2.85423 D69 -0.01093 -0.00020 -0.00072 0.00000 -0.00072 -0.01166 D70 -3.13873 -0.00015 0.00071 0.00000 0.00071 -3.13802 D71 3.10570 -0.00002 -0.00219 0.00000 -0.00219 3.10351 D72 -0.02210 0.00003 -0.00076 0.00000 -0.00076 -0.02285 D73 2.86485 0.00009 -0.00071 0.00000 -0.00071 2.86415 D74 -0.27666 0.00007 -0.00215 0.00000 -0.00215 -0.27881 D75 -0.29125 0.00003 -0.00220 0.00000 -0.00220 -0.29345 D76 2.85043 0.00002 -0.00364 0.00000 -0.00364 2.84678 D77 3.13288 -0.00003 -0.00330 0.00000 -0.00330 3.12958 D78 -0.02478 -0.00008 -0.00579 0.00000 -0.00579 -0.03058 D79 -0.00879 -0.00002 -0.00187 0.00000 -0.00187 -0.01066 D80 3.11673 -0.00007 -0.00436 0.00000 -0.00436 3.11236 D81 -3.13615 0.00004 0.00333 0.00000 0.00333 -3.13282 D82 -0.00526 0.00010 0.00508 0.00000 0.00509 -0.00017 D83 0.00553 0.00002 0.00192 0.00000 0.00192 0.00744 D84 3.13642 0.00008 0.00367 0.00000 0.00367 3.14009 D85 0.00656 -0.00001 0.00003 0.00000 0.00003 0.00659 D86 3.13924 -0.00002 -0.00052 0.00000 -0.00052 3.13872 D87 -3.11919 0.00004 0.00252 0.00000 0.00252 -3.11668 D88 0.01349 0.00003 0.00197 0.00000 0.00197 0.01546 D89 3.13699 0.00003 0.00213 0.00000 0.00213 3.13912 D90 -0.00099 0.00004 0.00181 0.00000 0.00181 0.00082 D91 0.00431 0.00004 0.00264 0.00000 0.00264 0.00695 D92 -3.13367 0.00004 0.00232 0.00000 0.00232 -3.13134 D93 -3.14020 -0.00003 -0.00208 0.00000 -0.00208 3.14090 D94 0.00645 -0.00006 -0.00314 0.00000 -0.00314 0.00331 D95 -0.00223 -0.00003 -0.00176 0.00000 -0.00176 -0.00399 D96 -3.13876 -0.00006 -0.00282 0.00000 -0.00282 -3.14158 D97 -0.00010 0.00000 -0.00011 0.00000 -0.00012 -0.00021 D98 -3.13097 -0.00005 -0.00184 0.00000 -0.00184 -3.13281 D99 3.13643 0.00003 0.00094 0.00000 0.00094 3.13737 D100 0.00556 -0.00002 -0.00079 0.00000 -0.00079 0.00477 D101 -3.12925 0.00006 0.00272 0.00000 0.00272 -3.12652 D102 0.01674 0.00000 -0.00234 0.00000 -0.00234 0.01440 D103 0.00524 -0.00017 -0.00292 0.00000 -0.00292 0.00232 D104 -3.13196 -0.00022 -0.00798 0.00000 -0.00798 -3.13994 D105 -0.00993 0.00006 -0.00324 0.00000 -0.00324 -0.01317 D106 3.12958 -0.00006 -0.00360 0.00000 -0.00359 3.12599 D107 3.13894 0.00029 0.00255 0.00000 0.00254 3.14149 D108 -0.00473 0.00017 0.00219 0.00000 0.00219 -0.00254 D109 3.13849 0.00007 0.00181 0.00000 0.00181 3.14030 D110 -0.00259 0.00005 0.00188 0.00000 0.00188 -0.00071 D111 -0.00752 0.00013 0.00691 0.00000 0.00691 -0.00061 D112 3.13458 0.00011 0.00698 0.00000 0.00698 3.14156 D113 3.14117 0.00005 0.00016 0.00000 0.00016 3.14134 D114 0.00189 -0.00005 -0.00138 0.00000 -0.00139 0.00050 D115 -0.00093 0.00007 0.00009 0.00000 0.00009 -0.00084 D116 -3.14022 -0.00003 -0.00146 0.00000 -0.00146 3.14151 D117 0.00156 -0.00007 -0.00089 0.00000 -0.00089 0.00067 D118 -3.13900 -0.00010 -0.00066 0.00000 -0.00066 -3.13965 D119 3.14082 0.00002 0.00068 0.00000 0.00068 3.14150 D120 0.00027 -0.00001 0.00091 0.00000 0.00091 0.00117 D121 3.14088 -0.00017 -0.00063 0.00000 -0.00063 3.14025 D122 0.00134 -0.00005 -0.00029 0.00000 -0.00029 0.00106 D123 -0.00173 -0.00014 -0.00085 0.00000 -0.00085 -0.00258 D124 -3.14127 -0.00002 -0.00051 0.00000 -0.00051 3.14141 Item Value Threshold Converged? Maximum Force 0.002788 0.000002 NO RMS Force 0.000533 0.000001 NO Maximum Displacement 0.272474 0.000006 NO RMS Displacement 0.064340 0.000004 NO Predicted change in Energy=-2.172131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969562 7.946122 6.682531 2 9 0 -2.012051 10.799760 2.803181 3 9 0 2.379209 9.394980 -0.043397 4 8 0 1.080914 8.424097 4.466443 5 7 0 1.120364 11.193974 5.092902 6 7 0 2.119352 10.922541 5.957811 7 7 0 2.725232 12.581499 4.548413 8 7 0 -0.486095 7.380574 6.491366 9 7 0 3.763478 4.237426 11.989952 10 6 0 3.055875 11.778755 5.591830 11 6 0 1.499564 12.179903 4.260819 12 6 0 -0.106338 10.431181 5.116887 13 6 0 -0.055891 9.193405 4.180229 14 6 0 -1.353117 8.340971 4.376557 15 6 0 -1.369093 7.123513 3.445415 16 6 0 -1.472956 7.885214 5.804576 17 6 0 -2.189113 7.253941 8.041291 18 6 0 -0.865669 7.024239 7.766995 19 6 0 2.980408 4.713790 11.274833 20 6 0 0.122577 6.438083 8.681969 21 6 0 -0.117878 6.367494 10.061993 22 6 0 0.813214 5.800480 10.915439 23 6 0 2.015356 5.296991 10.397830 24 6 0 2.271449 5.369458 9.022113 25 6 0 1.330537 5.935671 8.177449 26 6 0 0.063162 9.652462 2.732210 27 6 0 1.181220 9.306678 1.972411 28 6 0 1.290844 9.743019 0.661308 29 6 0 0.319602 10.523996 0.054858 30 6 0 -0.801090 10.874687 0.799674 31 6 0 -0.908652 10.437447 2.109527 32 1 0 4.008636 11.829604 6.101985 33 1 0 0.857677 12.572431 3.484480 34 1 0 0.911834 7.995914 5.327555 35 1 0 -2.213190 8.975903 4.146942 36 1 0 -2.741285 7.036644 8.944493 37 1 0 -1.033386 6.774177 10.478860 38 1 0 0.620029 5.752539 11.981677 39 1 0 3.201702 4.979680 8.622651 40 1 0 1.522673 5.985587 7.111551 41 1 0 1.959738 8.697422 2.414364 42 1 0 0.439760 10.846844 -0.973191 43 1 0 -1.593778 11.482257 0.377301 44 1 0 -0.936544 11.084508 4.844397 45 1 0 -0.245875 10.104268 6.148485 46 1 0 -0.487562 6.502554 3.620843 47 1 0 -2.263231 6.520841 3.622918 48 1 0 -1.371410 7.439484 2.399239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910136 0.000000 3 F 8.714737 5.418448 0.000000 4 O 4.641752 4.239888 4.792373 0.000000 5 N 5.459209 3.900033 5.585932 2.840110 0.000000 6 N 5.939810 5.199544 6.198021 3.089459 1.348970 7 N 7.646689 5.353717 5.599853 4.471520 2.190272 8 N 2.554211 5.255672 7.414238 2.764918 4.367887 9 N 9.341144 12.681393 13.165031 9.018179 10.146374 10 C 7.223891 5.866760 6.155975 4.052246 2.082570 11 C 6.615336 4.044867 5.201523 3.784656 1.344696 12 C 4.101806 3.020071 5.820668 2.420956 1.444725 13 C 4.038156 2.881528 4.879483 1.402169 2.493758 14 C 2.843645 2.992550 5.880237 2.437108 3.843292 15 C 3.703661 3.786905 5.601887 2.955765 5.047798 16 C 1.736187 4.218243 7.163613 2.933129 4.263764 17 C 1.713022 6.327874 9.529732 4.984163 5.930388 18 C 2.540137 6.340994 8.783614 4.079514 5.336834 19 C 8.181647 11.564280 12.262842 7.983021 9.147066 20 C 3.979103 7.625026 9.485127 4.757449 6.041149 21 C 4.695203 8.713394 10.840665 6.080863 7.037046 22 C 6.068829 9.938997 11.639109 6.967394 7.942673 23 C 6.758014 10.206820 11.222528 6.770032 7.982336 24 C 6.291346 9.301165 9.919673 5.612693 7.119598 25 C 4.976700 7.982169 8.980470 4.475058 6.099865 26 C 5.264413 2.372307 3.624136 2.356324 3.011113 27 C 6.423810 3.621665 2.346583 2.647491 3.647335 28 C 7.591773 4.075958 1.342490 4.032701 4.666193 29 C 7.835182 3.614683 2.350811 4.944821 5.145093 30 C 6.920027 2.342239 3.607575 4.795052 4.714418 31 C 5.600573 1.352744 4.065937 3.683341 3.686430 32 H 8.007104 6.942000 6.807947 4.779544 3.124802 33 H 6.802795 3.441202 4.985696 4.268812 2.134518 34 H 4.111408 4.773168 5.740880 0.976444 3.213431 35 H 2.839323 2.274337 6.230946 3.355248 4.114276 36 H 2.448618 7.239374 10.609588 6.048732 6.857877 37 H 4.419768 8.722337 11.368039 6.583438 7.292585 38 H 6.765938 10.800328 12.687178 7.989266 8.792882 39 H 7.116765 9.742833 9.760725 5.799639 7.443692 40 H 4.920156 7.364278 7.971881 3.624649 5.600366 41 H 6.563513 4.510667 2.589041 2.249014 3.756579 42 H 8.868356 4.502730 2.594974 5.989190 6.114017 43 H 7.358869 2.554535 4.507586 5.764321 5.448538 44 H 4.166697 2.324728 6.143227 3.360174 2.074756 45 H 3.515859 3.846317 6.762659 2.722611 2.041648 46 H 4.197397 4.632345 5.478244 2.620588 5.173182 47 H 3.448414 4.363968 6.576837 3.939191 5.953801 48 H 4.599713 3.444568 4.884422 3.355099 5.249853 6 7 8 9 10 6 N 0.000000 7 N 2.259564 0.000000 8 N 4.429286 6.413837 0.000000 9 N 9.153177 11.228446 7.627103 0.000000 10 C 1.320651 1.357365 5.718279 9.915054 0.000000 11 C 2.201108 1.321458 5.652587 11.311398 2.086771 12 C 2.429462 3.600669 3.367434 10.028814 3.470032 13 C 3.298696 4.398794 2.968634 10.007052 4.284827 14 C 4.606834 5.885961 2.479215 10.049000 5.721404 15 C 5.737072 6.911563 3.181758 10.376989 6.771906 16 C 4.706753 6.423225 1.303931 8.887378 5.976223 17 C 6.030124 8.045735 2.306203 7.754007 7.347361 18 C 5.232615 7.357783 1.377781 6.857747 6.535692 19 C 8.219534 10.354259 6.481507 1.162548 9.067301 20 C 5.614135 7.848672 2.461201 5.389045 6.831981 21 C 6.526712 8.780472 3.729784 4.828989 7.703039 22 C 7.247040 9.496159 4.874148 3.507389 8.313249 23 C 7.167385 9.369293 5.085178 2.591034 8.135944 24 C 6.344274 8.499025 4.248919 3.509376 7.311720 25 C 5.515242 7.699487 2.868932 4.830985 6.618447 26 C 4.030573 4.354821 4.426558 11.345516 4.653480 27 C 4.401650 4.443446 5.187560 11.520265 4.767147 28 C 5.489139 5.022353 6.536684 12.836029 5.618683 29 C 6.184076 5.496582 7.208251 13.922202 6.302354 30 C 5.927702 5.422287 6.686061 13.788068 6.217578 31 C 4.920713 4.873421 5.359435 12.565503 5.444540 32 H 2.100701 2.150827 6.336253 9.610902 1.081942 33 H 3.229756 2.149371 6.148371 12.258019 3.146891 34 H 3.228076 4.992300 1.920236 8.163678 4.356218 35 H 5.083264 6.127766 3.320279 10.940134 6.140580 36 H 6.902627 8.941685 3.349925 7.708592 8.205792 37 H 6.898447 9.111663 4.070301 5.632798 8.102526 38 H 8.078605 10.311157 5.832454 3.489543 9.114755 39 H 6.602307 8.637944 4.889429 3.493601 7.445438 40 H 5.104964 7.177874 2.523047 5.645890 6.182318 41 H 4.187200 4.497354 4.933369 10.716199 4.559869 42 H 7.132009 6.222582 8.282020 14.925635 7.128254 43 H 6.726270 6.104126 7.445304 14.698348 6.992746 44 H 3.256444 3.967013 4.078546 10.955898 4.120685 45 H 2.510026 4.186213 2.755682 9.198776 3.743705 46 H 5.638591 6.938011 3.001803 9.656300 6.654249 47 H 6.635792 7.903979 3.482147 10.561367 7.734027 48 H 6.081163 6.916773 4.187214 11.340283 6.973003 11 12 13 14 15 11 C 0.000000 12 C 2.523847 0.000000 13 C 3.368250 1.553050 0.000000 14 C 4.784201 2.543919 1.564603 0.000000 15 C 5.870362 3.915230 2.559081 1.532802 0.000000 16 C 5.446413 2.970271 2.521495 1.503766 2.481252 17 C 7.222424 4.794262 4.818709 3.912902 4.670281 18 C 6.668468 4.382569 4.269182 3.669668 4.351936 19 C 10.350465 8.951919 8.922974 8.917516 9.274950 20 C 7.376391 5.357895 5.281033 4.933075 5.487840 21 C 8.369816 6.400606 6.525700 6.143664 6.776150 22 C 9.244029 7.477444 7.591465 7.341938 7.893930 23 C 9.235985 7.664846 7.624348 7.541098 7.945235 24 C 8.345530 6.820975 6.594158 6.599133 6.886930 25 C 7.372855 5.625056 5.339736 5.237771 5.575941 26 C 3.284486 2.514322 1.523701 2.535692 2.992591 27 C 3.686947 3.579112 2.533325 3.624276 3.666067 28 C 4.351833 4.719943 3.807699 4.770675 4.657073 29 C 4.671664 5.080765 4.350879 5.122565 5.090270 30 C 4.356159 4.395191 3.848400 4.417980 4.625351 31 C 3.669293 3.112548 2.561767 3.119646 3.602605 32 H 3.131780 4.456346 5.211821 6.625411 7.623951 33 H 1.081110 2.859900 3.568822 4.856816 5.886487 34 H 4.357650 2.647939 1.920114 2.480618 3.083206 35 H 4.905418 2.738147 2.168491 1.093429 2.153134 36 H 8.147067 5.754684 5.878874 4.949173 5.668360 37 H 8.619846 6.556207 6.817691 6.308341 7.050112 38 H 10.084454 8.339223 8.553304 8.272311 8.871524 39 H 8.588717 7.276838 6.935597 7.076296 7.231318 40 H 6.818853 5.137671 4.623268 4.614997 4.806010 41 H 3.968479 3.818143 2.725259 3.866816 3.823790 42 H 5.504098 6.128625 5.434820 6.173622 6.054686 43 H 5.013700 5.077490 4.697467 5.091134 5.335021 44 H 2.734058 1.091022 2.189278 2.814143 4.222999 45 H 3.304255 1.091118 2.177108 2.734032 4.177691 46 H 6.049010 4.221088 2.782072 2.167963 1.092457 47 H 6.825725 4.709022 3.510775 2.170058 1.092797 48 H 5.846328 4.235123 2.824669 2.173201 1.092853 16 17 18 19 20 16 C 0.000000 17 C 2.431930 0.000000 18 C 2.227368 1.370951 0.000000 19 C 7.733957 6.605460 5.695209 0.000000 20 C 3.594344 2.533773 1.468804 4.226503 0.000000 21 C 4.718613 3.026391 2.501503 3.715520 1.402593 22 C 5.974413 4.403095 3.772125 2.450875 2.423201 23 C 6.321804 5.201970 4.266730 1.428489 2.798014 24 C 5.540951 4.940638 3.762330 2.450974 2.423903 25 C 4.158223 3.760893 2.485311 3.716027 1.402185 26 C 3.862934 6.245958 5.754941 10.289665 6.762795 27 C 4.873469 7.239074 6.555646 10.529328 7.373448 28 C 6.127253 8.530519 7.907787 11.865693 8.753196 29 C 6.575385 8.987214 8.551621 12.912250 9.547803 30 C 5.868338 8.214465 7.960759 12.727346 9.092150 31 C 4.526115 6.852746 6.607480 11.484244 7.762431 32 H 6.759773 7.944162 7.044334 8.857224 7.129255 33 H 5.725792 7.637656 7.217499 11.267378 8.073690 34 H 2.434549 4.186975 3.170889 7.100806 3.781779 35 H 2.117852 4.258132 4.327770 9.795197 5.697614 36 H 3.491104 1.080687 2.214631 6.600296 2.937499 37 H 4.824578 2.740004 2.728529 4.581409 2.162875 38 H 6.861885 5.066767 4.646295 2.673951 3.406685 39 H 6.183535 5.879722 4.632048 2.674647 3.407560 40 H 3.780286 4.031191 2.685625 4.590792 2.152030 41 H 4.892505 7.138551 6.279580 9.768265 6.911052 42 H 7.639886 10.053896 9.628464 13.931379 10.618846 43 H 6.512191 8.773245 8.660927 13.619527 9.866969 44 H 3.383070 5.144153 5.003238 9.863015 6.118657 45 H 2.558945 3.934876 3.534161 8.108366 4.471600 46 H 2.766123 4.795854 4.195914 8.591277 5.098178 47 H 2.691780 4.479392 4.402268 9.450555 5.594008 48 H 3.435885 5.704018 5.407496 10.253970 6.535097 21 22 23 24 25 21 C 0.000000 22 C 1.384488 0.000000 23 C 2.410280 1.402343 0.000000 24 C 2.790395 2.428356 1.401226 0.000000 25 C 2.415757 2.789711 2.409768 1.385413 0.000000 26 C 8.034271 9.075548 9.030112 7.923606 6.713524 27 C 8.704470 9.612835 9.368088 8.147920 7.063178 28 C 10.087197 10.996315 10.728092 9.486447 8.425547 29 C 10.844844 11.853584 11.712140 10.525712 9.383560 30 C 10.323377 11.431634 11.452845 10.361300 9.130678 31 C 8.968364 10.100018 10.181851 9.142286 7.880332 32 H 7.908504 8.350473 8.068611 7.299209 6.798398 33 H 9.094868 10.053876 10.102804 9.194941 8.142121 34 H 5.111454 6.004506 5.848900 4.732502 3.541441 35 H 6.795731 8.065667 8.395749 7.542262 6.168144 36 H 2.928965 4.248199 5.269176 5.283278 4.287217 37 H 1.085046 2.132749 3.388728 3.875214 3.404073 38 H 2.146593 1.084658 2.159405 3.410712 3.874340 39 H 3.875221 3.411079 2.158556 1.084835 2.147878 40 H 3.397406 3.873908 3.393602 2.142551 1.084226 41 H 8.260222 9.054008 8.677658 7.405055 6.421550 42 H 11.922702 12.920711 12.750823 11.543957 10.423402 43 H 11.051350 12.211820 12.316427 11.271160 10.007924 44 H 7.081225 8.236513 8.546911 7.772150 6.539068 45 H 5.412523 6.509078 6.802941 6.083837 4.896832 46 H 6.453163 7.442852 7.324311 6.170070 4.938572 47 H 6.788795 7.947597 8.105773 7.144250 5.831067 48 H 7.838259 8.943410 8.946392 7.836956 6.553601 26 27 28 29 30 26 C 0.000000 27 C 1.395319 0.000000 28 C 2.409157 1.386146 0.000000 29 C 2.827286 2.429250 1.386008 0.000000 30 C 2.444475 2.786308 2.382436 1.390569 0.000000 31 C 1.395836 2.380127 2.723481 2.395362 1.385086 32 H 5.626908 5.604714 6.429713 7.202870 7.222177 33 H 3.118233 3.613333 4.020386 4.030871 3.583577 34 H 3.193777 3.612156 4.996988 5.877353 5.632331 35 H 2.764232 4.044752 5.001636 5.055371 4.099221 36 H 7.300677 8.315589 9.601753 10.027774 9.210483 37 H 8.336518 9.147553 10.516672 11.160266 10.514504 38 H 10.053464 10.636364 12.021841 12.849360 12.381162 39 H 8.147553 8.187243 9.472263 10.604386 10.581702 40 H 5.895318 6.128377 7.468445 8.475933 8.315225 41 H 2.147121 1.082870 2.147999 3.404951 3.869092 42 H 3.911313 3.405649 2.148106 1.084230 2.164147 43 H 3.411626 3.870159 3.380333 2.164083 1.084387 44 H 2.740711 3.986716 4.925351 4.983147 4.052426 45 H 3.459851 4.484680 5.709739 6.134185 5.432457 46 H 3.318868 3.655855 4.735207 5.435049 5.212757 47 H 4.001565 4.727506 5.637820 5.952086 5.391154 48 H 2.658222 3.191319 3.926102 4.227275 3.832035 31 32 33 34 35 31 C 0.000000 32 H 6.485179 0.000000 33 H 3.093310 4.163132 0.000000 34 H 4.430684 4.988698 4.934001 0.000000 35 H 2.826481 7.118773 4.775363 3.481379 0.000000 36 H 7.851163 8.752928 8.567916 5.229504 5.201548 37 H 9.136785 8.374746 9.279936 5.640254 6.806814 38 H 11.033792 9.109564 10.898153 7.028173 8.933100 39 H 9.439439 7.343457 9.462828 5.019842 8.082253 40 H 7.123949 6.430535 7.548799 2.756298 5.629171 41 H 3.368720 5.254245 4.168378 3.174413 4.526887 42 H 3.389538 7.985037 4.798243 6.931815 6.062535 43 H 2.135798 8.017462 4.105201 6.552686 4.568991 44 H 2.810512 5.156695 2.698614 3.631716 2.561734 45 H 4.106515 4.591276 3.795600 2.541530 3.024849 46 H 4.236128 7.399279 6.218654 2.664826 3.061376 47 H 4.411921 8.582836 6.810358 3.893927 2.510864 48 H 3.047272 7.869459 5.700326 3.754711 2.474600 36 37 38 39 40 36 H 0.000000 37 H 2.310863 0.000000 38 H 4.708699 2.456824 0.000000 39 H 6.297124 4.960010 4.306437 0.000000 40 H 4.758753 4.300475 4.958549 2.472733 0.000000 41 H 8.215861 8.814406 10.099536 7.342132 5.441382 42 H 11.090406 12.243621 13.921675 11.581542 9.495661 43 H 9.719929 11.158922 13.129819 11.544086 9.234488 44 H 6.037638 7.094752 9.043980 8.286688 6.098092 45 H 4.843040 5.519223 7.328946 6.653471 4.584625 46 H 5.805666 6.885063 8.467161 6.399054 4.061199 47 H 5.367844 6.969981 8.875378 7.565580 5.175918 48 H 6.699193 8.114011 9.931502 8.105235 5.717990 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.953020 2.522470 0.000000 44 H 4.471206 5.982894 4.532671 0.000000 45 H 4.559343 7.193038 6.084592 1.771593 0.000000 46 H 3.501759 6.390456 6.044975 4.763713 4.406782 47 H 4.902202 6.866199 5.966393 4.907053 4.825885 48 H 3.560785 5.124815 4.525671 4.410681 4.735478 46 47 48 46 H 0.000000 47 H 1.775765 0.000000 48 H 1.775202 1.771056 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308531 0.0725012 0.0654857 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7141465370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000450 0.004321 -0.003227 Rot= 1.000000 -0.000028 -0.000058 -0.000221 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1329 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3124 1502. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75139368 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000280320 0.000201566 -0.000064837 2 9 0.000188765 0.000180183 0.000008931 3 9 0.000281177 -0.000099203 -0.000163624 4 8 0.000294482 0.000439357 0.000250961 5 7 0.000855579 0.000036918 0.000345529 6 7 -0.000075176 -0.000479247 0.000209887 7 7 0.000223873 0.000250885 -0.000167187 8 7 0.000381395 0.000237448 -0.000051184 9 7 -0.000015096 0.000111707 -0.000126733 10 6 -0.000757419 0.000151722 -0.000425018 11 6 -0.000260103 -0.000071785 0.000293223 12 6 0.000062104 -0.000303582 -0.000328764 13 6 -0.000613290 0.000111694 -0.000137282 14 6 0.000417503 0.000159341 0.000157766 15 6 0.000035776 -0.000040298 0.000081731 16 6 -0.000808601 -0.000049291 -0.000065684 17 6 0.000000737 -0.000111123 -0.000162874 18 6 0.000237922 -0.000007189 -0.000013940 19 6 0.000063824 -0.000226221 0.000281496 20 6 0.000162594 -0.000047183 -0.000040307 21 6 0.000026933 -0.000005677 -0.000264220 22 6 0.000267147 -0.000102275 -0.000087454 23 6 -0.000100377 0.000116186 -0.000061272 24 6 -0.000027757 -0.000017828 0.000214343 25 6 -0.000346523 0.000157726 0.000053457 26 6 -0.000082184 -0.000300513 -0.000143329 27 6 0.000076880 0.000049993 0.000103238 28 6 -0.000552620 0.000244933 0.000323789 29 6 0.000309207 -0.000141096 -0.000189357 30 6 -0.000031482 -0.000051981 0.000137005 31 6 -0.000189353 0.000186684 0.000046949 32 1 -0.000060485 -0.000025752 -0.000028282 33 1 0.000090614 0.000049567 -0.000086756 34 1 -0.000143466 -0.000636988 0.000170472 35 1 0.000049361 0.000041421 0.000002156 36 1 -0.000040259 0.000023993 -0.000066275 37 1 -0.000017823 0.000002882 -0.000027018 38 1 0.000048249 -0.000017443 -0.000023318 39 1 -0.000039242 0.000015403 0.000055959 40 1 -0.000017386 0.000026364 -0.000026185 41 1 0.000006110 -0.000009250 -0.000031031 42 1 -0.000046917 0.000014252 0.000042721 43 1 0.000000135 0.000003407 -0.000014710 44 1 -0.000022706 0.000173762 -0.000208091 45 1 -0.000068046 -0.000067290 0.000146555 46 1 0.000003249 -0.000048381 -0.000013476 47 1 -0.000041402 -0.000078962 0.000023362 48 1 -0.000006223 -0.000048835 0.000068676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855579 RMS 0.000216086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873359 RMS 0.000176091 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= -2.06D-04 DEPred=-2.17D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 4.2426D-01 5.6321D-01 Trust test= 9.49D-01 RLast= 1.88D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00333 0.00497 0.00705 0.00840 Eigenvalues --- 0.01105 0.01177 0.01301 0.01487 0.01639 Eigenvalues --- 0.01705 0.01721 0.01755 0.01802 0.01954 Eigenvalues --- 0.02014 0.02080 0.02088 0.02141 0.02149 Eigenvalues --- 0.02181 0.02183 0.02185 0.02189 0.02213 Eigenvalues --- 0.02218 0.02219 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02280 0.02354 0.02478 Eigenvalues --- 0.02500 0.02532 0.02562 0.04210 0.04507 Eigenvalues --- 0.04931 0.05386 0.05464 0.05592 0.05631 Eigenvalues --- 0.05902 0.06747 0.07278 0.09571 0.12681 Eigenvalues --- 0.15649 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16036 0.16422 0.16572 Eigenvalues --- 0.17504 0.18728 0.20159 0.21900 0.22034 Eigenvalues --- 0.22335 0.22798 0.23167 0.23509 0.23706 Eigenvalues --- 0.23757 0.24243 0.24621 0.24870 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25121 Eigenvalues --- 0.26019 0.26307 0.27439 0.29175 0.29611 Eigenvalues --- 0.30685 0.30915 0.33457 0.34267 0.34434 Eigenvalues --- 0.34491 0.34563 0.34616 0.34656 0.35335 Eigenvalues --- 0.35412 0.35419 0.35454 0.35478 0.35501 Eigenvalues --- 0.35629 0.35747 0.35836 0.35852 0.35956 Eigenvalues --- 0.37092 0.39344 0.41084 0.41732 0.42456 Eigenvalues --- 0.42966 0.43077 0.44959 0.45513 0.45930 Eigenvalues --- 0.46743 0.46779 0.47005 0.47083 0.47638 Eigenvalues --- 0.47820 0.48133 0.48219 0.49339 0.52223 Eigenvalues --- 0.52371 0.53967 0.54430 0.56924 0.59351 Eigenvalues --- 0.62611 0.63818 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-9.61561253D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.61842 -0.45441 -0.20180 -0.72537 Iteration 1 RMS(Cart)= 0.02604228 RMS(Int)= 0.00013599 Iteration 2 RMS(Cart)= 0.00022183 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28092 -0.00042 -0.00037 -0.00284 -0.00322 3.27770 R2 3.23714 0.00004 -0.00049 0.00034 -0.00015 3.23699 R3 2.55632 -0.00010 -0.00061 -0.00051 -0.00112 2.55520 R4 2.53694 0.00034 0.00112 0.00122 0.00234 2.53927 R5 2.64972 0.00032 0.00102 0.00106 0.00209 2.65180 R6 1.84521 0.00045 0.00057 0.00272 0.00329 1.84850 R7 2.54918 -0.00039 0.00048 -0.00172 -0.00124 2.54795 R8 2.54111 -0.00004 -0.00097 0.00005 -0.00092 2.54019 R9 2.73013 -0.00004 0.00113 0.00034 0.00147 2.73160 R10 2.49567 0.00004 0.00011 0.00004 0.00014 2.49581 R11 2.56505 -0.00008 0.00014 -0.00011 0.00003 2.56508 R12 2.49719 -0.00025 0.00136 -0.00110 0.00025 2.49745 R13 2.46407 0.00010 0.00028 0.00089 0.00118 2.46525 R14 2.60363 -0.00022 0.00020 -0.00026 -0.00006 2.60357 R15 2.19690 -0.00013 0.00024 -0.00009 0.00015 2.19705 R16 2.04457 -0.00007 0.00023 -0.00050 -0.00027 2.04430 R17 2.04300 0.00003 -0.00007 -0.00004 -0.00011 2.04289 R18 2.93484 -0.00038 -0.00004 -0.00129 -0.00133 2.93351 R19 2.06173 0.00017 -0.00035 0.00048 0.00013 2.06186 R20 2.06191 0.00017 -0.00019 0.00020 0.00001 2.06192 R21 2.95667 -0.00061 -0.00050 -0.00127 -0.00177 2.95490 R22 2.87938 -0.00009 0.00035 -0.00205 -0.00170 2.87768 R23 2.89658 0.00008 0.00000 0.00022 0.00023 2.89680 R24 2.84171 -0.00055 -0.00002 -0.00049 -0.00051 2.84119 R25 2.06628 -0.00002 -0.00029 0.00010 -0.00018 2.06610 R26 2.06444 0.00003 0.00011 0.00001 0.00012 2.06457 R27 2.06509 0.00008 -0.00018 0.00039 0.00021 2.06530 R28 2.06519 -0.00008 0.00002 -0.00023 -0.00020 2.06499 R29 2.59072 0.00013 0.00008 -0.00007 0.00000 2.59072 R30 2.04220 -0.00004 0.00013 -0.00024 -0.00011 2.04209 R31 2.77564 -0.00003 -0.00009 0.00014 0.00005 2.77569 R32 2.69945 0.00017 -0.00044 0.00055 0.00011 2.69956 R33 2.65052 -0.00020 0.00045 -0.00062 -0.00018 2.65034 R34 2.64975 -0.00034 0.00053 -0.00099 -0.00046 2.64929 R35 2.61630 0.00015 -0.00005 0.00055 0.00049 2.61680 R36 2.05044 0.00001 -0.00013 -0.00002 -0.00015 2.05029 R37 2.65004 -0.00029 0.00044 -0.00105 -0.00061 2.64944 R38 2.04971 -0.00003 -0.00003 -0.00019 -0.00021 2.04949 R39 2.64793 -0.00015 0.00037 -0.00052 -0.00015 2.64779 R40 2.61805 0.00019 -0.00011 0.00068 0.00058 2.61863 R41 2.05004 -0.00006 0.00003 -0.00032 -0.00029 2.04975 R42 2.04889 0.00002 -0.00001 0.00003 0.00002 2.04892 R43 2.63677 -0.00012 0.00026 -0.00064 -0.00038 2.63640 R44 2.63775 0.00011 0.00004 0.00031 0.00035 2.63810 R45 2.61944 -0.00011 -0.00006 -0.00054 -0.00060 2.61884 R46 2.04633 -0.00000 -0.00002 0.00016 0.00013 2.04646 R47 2.61917 -0.00018 -0.00005 -0.00051 -0.00057 2.61861 R48 2.62780 0.00012 -0.00005 0.00048 0.00043 2.62823 R49 2.04890 -0.00004 0.00004 -0.00018 -0.00014 2.04876 R50 2.61743 -0.00003 0.00012 0.00004 0.00016 2.61759 R51 2.04919 0.00001 -0.00004 0.00002 -0.00002 2.04917 A1 1.56500 -0.00019 0.00016 -0.00029 -0.00012 1.56487 A2 1.85482 0.00027 -0.00173 -0.00112 -0.00285 1.85196 A3 1.91287 0.00037 -0.00046 0.00335 0.00289 1.91576 A4 2.10821 0.00017 0.00133 0.00011 0.00143 2.10964 A5 2.26118 -0.00054 -0.00085 -0.00328 -0.00414 2.25703 A6 1.78956 -0.00058 0.00144 -0.00606 -0.00461 1.78495 A7 1.78596 -0.00042 0.00090 -0.00467 -0.00376 1.78219 A8 1.95978 -0.00010 -0.00061 0.00093 0.00033 1.96010 A9 2.00833 0.00057 -0.00164 0.00660 0.00496 2.01328 A10 2.12266 -0.00031 0.00079 -0.00358 -0.00279 2.11987 A11 2.15217 -0.00027 0.00085 -0.00301 -0.00216 2.15001 A12 1.92805 0.00006 -0.00024 0.00077 0.00052 1.92858 A13 2.14495 0.00009 -0.00026 0.00131 0.00103 2.14598 A14 2.21009 -0.00015 0.00053 -0.00209 -0.00158 2.20851 A15 1.96407 0.00031 -0.00062 0.00281 0.00220 1.96626 A16 1.90265 -0.00020 -0.00074 -0.00239 -0.00313 1.89952 A17 1.85717 -0.00001 0.00120 -0.00091 0.00029 1.85746 A18 1.92980 -0.00004 0.00056 0.00088 0.00144 1.93124 A19 1.91301 -0.00014 0.00015 -0.00161 -0.00146 1.91155 A20 1.89466 0.00009 -0.00056 0.00112 0.00057 1.89523 A21 1.91825 0.00012 -0.00058 -0.00141 -0.00200 1.91625 A22 1.92587 -0.00023 -0.00112 0.00152 0.00039 1.92626 A23 1.87123 0.00003 0.00123 -0.00096 0.00027 1.87150 A24 1.90881 -0.00019 -0.00072 -0.00020 -0.00093 1.90788 A25 1.91301 -0.00010 0.00021 0.00131 0.00152 1.91453 A26 1.92642 0.00038 0.00104 -0.00026 0.00079 1.92720 A27 1.94459 0.00042 0.00027 0.00115 0.00140 1.94599 A28 1.92875 -0.00067 -0.00163 -0.00129 -0.00293 1.92582 A29 1.88540 0.00010 0.00080 -0.00001 0.00079 1.88619 A30 1.91274 0.00005 0.00021 -0.00128 -0.00109 1.91165 A31 1.90228 -0.00011 -0.00002 0.00051 0.00049 1.90277 A32 1.88886 0.00022 0.00045 0.00098 0.00142 1.89028 A33 1.92358 0.00004 0.00069 0.00040 0.00109 1.92466 A34 1.92612 0.00001 -0.00074 0.00033 -0.00041 1.92571 A35 1.93041 0.00003 0.00018 -0.00025 -0.00008 1.93032 A36 1.89724 -0.00005 -0.00023 -0.00041 -0.00064 1.89660 A37 1.89629 -0.00003 0.00043 -0.00003 0.00039 1.89668 A38 1.88937 -0.00002 -0.00031 -0.00005 -0.00037 1.88900 A39 1.98191 0.00029 0.00028 0.00016 0.00041 1.98232 A40 2.13918 0.00059 0.00080 0.00299 0.00375 2.14294 A41 2.16175 -0.00087 -0.00095 -0.00314 -0.00412 2.15763 A42 1.92710 0.00015 -0.00017 0.00115 0.00097 1.92807 A43 2.10760 -0.00015 -0.00034 -0.00115 -0.00149 2.10610 A44 2.24819 -0.00000 0.00053 0.00011 0.00064 2.24883 A45 1.99090 -0.00015 0.00036 -0.00198 -0.00163 1.98928 A46 2.08817 0.00001 -0.00012 0.00123 0.00111 2.08928 A47 2.20401 0.00013 -0.00024 0.00076 0.00053 2.20454 A48 2.11490 0.00004 -0.00033 -0.00026 -0.00058 2.11432 A49 2.09264 0.00004 -0.00006 0.00094 0.00088 2.09352 A50 2.07565 -0.00008 0.00039 -0.00068 -0.00029 2.07535 A51 2.10811 0.00007 -0.00022 0.00050 0.00027 2.10838 A52 2.09879 -0.00006 0.00048 -0.00053 -0.00005 2.09873 A53 2.07614 -0.00000 -0.00024 0.00002 -0.00022 2.07592 A54 2.08981 0.00005 -0.00043 0.00026 -0.00017 2.08964 A55 2.09935 0.00002 -0.00052 0.00021 -0.00031 2.09905 A56 2.09399 -0.00007 0.00095 -0.00048 0.00048 2.09446 A57 2.09336 0.00005 -0.00031 0.00037 0.00005 2.09341 A58 2.09486 0.00009 -0.00060 0.00037 -0.00023 2.09464 A59 2.09496 -0.00014 0.00091 -0.00074 0.00017 2.09513 A60 2.08932 0.00009 -0.00069 0.00049 -0.00020 2.08912 A61 2.09400 -0.00009 0.00092 -0.00053 0.00039 2.09439 A62 2.09986 -0.00001 -0.00023 0.00004 -0.00019 2.09967 A63 2.10848 0.00001 0.00006 0.00017 0.00023 2.10871 A64 2.08277 -0.00004 0.00055 0.00008 0.00063 2.08340 A65 2.09190 0.00003 -0.00060 -0.00025 -0.00085 2.09105 A66 2.10068 -0.00018 0.00058 -0.00147 -0.00090 2.09978 A67 2.14002 0.00013 -0.00016 0.00065 0.00047 2.14048 A68 2.04241 0.00005 -0.00037 0.00077 0.00039 2.04280 A69 2.09487 -0.00003 0.00002 -0.00060 -0.00058 2.09430 A70 2.08664 0.00005 0.00044 0.00050 0.00093 2.08757 A71 2.10167 -0.00001 -0.00044 0.00010 -0.00035 2.10132 A72 2.07033 -0.00009 -0.00043 -0.00068 -0.00112 2.06921 A73 2.07659 -0.00004 0.00010 -0.00015 -0.00005 2.07653 A74 2.13627 0.00013 0.00034 0.00084 0.00117 2.13745 A75 2.06291 -0.00008 -0.00030 -0.00052 -0.00082 2.06209 A76 2.10018 0.00009 0.00064 0.00092 0.00157 2.10175 A77 2.12009 -0.00001 -0.00034 -0.00041 -0.00074 2.11935 A78 2.08231 0.00004 0.00006 0.00026 0.00032 2.08263 A79 2.11976 -0.00003 -0.00038 -0.00039 -0.00077 2.11899 A80 2.08111 -0.00000 0.00032 0.00014 0.00046 2.08157 A81 2.08262 0.00007 -0.00033 0.00019 -0.00015 2.08247 A82 2.05298 0.00003 0.00007 0.00056 0.00062 2.05361 A83 2.14758 -0.00010 0.00027 -0.00075 -0.00048 2.14710 A84 3.13974 0.00015 0.00088 0.00443 0.00532 3.14505 A85 3.14413 -0.00014 -0.00112 -0.00199 -0.00312 3.14102 D1 0.00331 -0.00014 -0.00027 -0.00410 -0.00437 -0.00106 D2 3.11782 -0.00004 0.00128 -0.00388 -0.00262 3.11519 D3 0.00476 0.00013 0.00017 0.00488 0.00506 0.00981 D4 -3.11287 0.00003 -0.00056 0.00058 0.00004 -3.11284 D5 1.25138 0.00019 0.00978 0.02014 0.02992 1.28130 D6 -0.85511 0.00050 0.01179 0.02033 0.03212 -0.82298 D7 -2.95369 0.00015 0.01043 0.02036 0.03079 -2.92291 D8 0.00332 0.00003 -0.00020 0.00082 0.00061 0.00393 D9 3.10286 0.00005 -0.00003 0.00477 0.00478 3.10764 D10 -0.00475 -0.00001 0.00052 -0.00122 -0.00070 -0.00545 D11 -3.13330 -0.00003 0.00133 0.00026 0.00157 -3.13172 D12 -3.09949 -0.00006 0.00020 -0.00575 -0.00552 -3.10501 D13 0.05515 -0.00007 0.00101 -0.00427 -0.00325 0.05190 D14 -1.57848 0.00006 0.00212 0.00890 0.01102 -1.56746 D15 2.55716 0.00005 0.00236 0.00758 0.00993 2.56710 D16 0.51695 0.00005 0.00273 0.00796 0.01069 0.52765 D17 1.51173 0.00011 0.00239 0.01393 0.01631 1.52804 D18 -0.63582 0.00010 0.00262 0.01261 0.01523 -0.62059 D19 -2.67602 0.00010 0.00299 0.01299 0.01599 -2.66003 D20 -0.00093 -0.00004 -0.00017 -0.00020 -0.00036 -0.00129 D21 3.13229 0.00001 -0.00003 0.00046 0.00043 3.13272 D22 -0.00179 0.00004 0.00046 -0.00049 -0.00003 -0.00182 D23 -3.13485 -0.00002 0.00032 -0.00115 -0.00083 -3.13568 D24 0.00384 -0.00002 -0.00056 0.00099 0.00043 0.00427 D25 3.13179 0.00000 -0.00140 -0.00052 -0.00193 3.12986 D26 -0.01047 0.00012 0.00029 0.00209 0.00239 -0.00808 D27 -3.12457 -0.00001 -0.00126 0.00176 0.00048 -3.12408 D28 0.01443 -0.00002 -0.00016 0.00179 0.00163 0.01606 D29 -3.14129 -0.00002 0.00032 0.00202 0.00235 -3.13895 D30 0.92047 0.00017 0.01038 -0.01519 -0.00481 0.91566 D31 3.03721 -0.00015 0.00814 -0.01432 -0.00618 3.03103 D32 -1.13185 0.00013 0.00911 -0.01396 -0.00485 -1.13669 D33 3.05273 0.00010 0.00941 -0.01565 -0.00625 3.04648 D34 -1.11370 -0.00023 0.00716 -0.01479 -0.00763 -1.12133 D35 1.00042 0.00005 0.00813 -0.01442 -0.00629 0.99413 D36 -1.14238 0.00009 0.00916 -0.01474 -0.00558 -1.14796 D37 0.97436 -0.00023 0.00692 -0.01388 -0.00695 0.96741 D38 3.08849 0.00005 0.00789 -0.01351 -0.00562 3.08287 D39 -1.05532 0.00005 -0.00346 0.00457 0.00111 -1.05422 D40 1.07560 -0.00007 -0.00420 0.00283 -0.00136 1.07424 D41 3.13891 -0.00013 -0.00410 0.00326 -0.00084 3.13808 D42 3.11574 0.00017 -0.00155 0.00549 0.00394 3.11968 D43 -1.03653 0.00005 -0.00228 0.00374 0.00147 -1.03505 D44 1.02679 -0.00001 -0.00218 0.00418 0.00200 1.02879 D45 1.00976 0.00018 -0.00200 0.00417 0.00216 1.01193 D46 3.14068 0.00005 -0.00273 0.00242 -0.00030 3.14038 D47 -1.07918 -0.00000 -0.00263 0.00286 0.00022 -1.07896 D48 -0.02096 0.00005 0.00356 0.01342 0.01698 -0.00398 D49 3.13411 0.00016 0.00282 0.01796 0.02078 -3.12830 D50 2.06052 0.00015 0.00369 0.01189 0.01558 2.07610 D51 -1.06759 0.00026 0.00295 0.01644 0.01938 -1.04821 D52 -2.11920 0.00009 0.00359 0.01231 0.01590 -2.10331 D53 1.03587 0.00020 0.00284 0.01685 0.01969 1.05556 D54 1.00903 -0.00028 0.00048 -0.00166 -0.00118 1.00785 D55 3.10471 -0.00030 0.00018 -0.00171 -0.00153 3.10318 D56 -1.08822 -0.00029 -0.00059 -0.00172 -0.00231 -1.09053 D57 -1.13111 0.00026 0.00224 0.00010 0.00235 -1.12876 D58 0.96457 0.00024 0.00194 0.00005 0.00199 0.96656 D59 3.05483 0.00025 0.00117 0.00004 0.00121 3.05604 D60 3.08795 0.00003 0.00161 -0.00064 0.00097 3.08892 D61 -1.09956 0.00001 0.00131 -0.00069 0.00062 -1.09894 D62 0.99070 0.00002 0.00054 -0.00070 -0.00016 0.99054 D63 2.37847 -0.00009 0.00431 0.00615 0.01046 2.38893 D64 -0.79303 0.00005 0.00602 0.00646 0.01247 -0.78055 D65 -1.75519 0.00003 0.00367 0.00586 0.00954 -1.74565 D66 1.35650 0.00016 0.00538 0.00617 0.01155 1.36805 D67 0.31726 0.00005 0.00401 0.00632 0.01034 0.32760 D68 -2.85423 0.00019 0.00572 0.00663 0.01235 -2.84189 D69 -0.01166 -0.00009 -0.00005 -0.00483 -0.00487 -0.01653 D70 -3.13802 -0.00009 -0.00057 -0.00508 -0.00565 3.13952 D71 3.10351 0.00001 0.00073 -0.00010 0.00063 3.10414 D72 -0.02285 0.00001 0.00021 -0.00035 -0.00014 -0.02300 D73 2.86415 0.00003 0.00019 0.00088 0.00106 2.86521 D74 -0.27881 0.00004 0.00056 0.00197 0.00252 -0.27628 D75 -0.29345 0.00002 0.00074 0.00112 0.00186 -0.29159 D76 2.84678 0.00003 0.00111 0.00221 0.00332 2.85010 D77 3.12958 0.00001 0.00055 0.00194 0.00248 3.13206 D78 -0.03058 0.00001 0.00118 0.00129 0.00247 -0.02811 D79 -0.01066 0.00001 0.00018 0.00085 0.00103 -0.00963 D80 3.11236 0.00000 0.00081 0.00021 0.00102 3.11339 D81 -3.13282 -0.00001 -0.00060 -0.00173 -0.00233 -3.13514 D82 -0.00017 -0.00000 -0.00086 -0.00141 -0.00228 -0.00245 D83 0.00744 -0.00000 -0.00024 -0.00066 -0.00090 0.00655 D84 3.14009 0.00001 -0.00051 -0.00035 -0.00085 3.13924 D85 0.00659 -0.00000 0.00008 -0.00036 -0.00028 0.00630 D86 3.13872 -0.00001 0.00026 -0.00075 -0.00050 3.13822 D87 -3.11668 -0.00000 -0.00056 0.00028 -0.00028 -3.11695 D88 0.01546 -0.00000 -0.00038 -0.00011 -0.00049 0.01497 D89 3.13912 -0.00000 -0.00027 -0.00106 -0.00133 3.13779 D90 0.00082 0.00000 -0.00029 -0.00033 -0.00061 0.00021 D91 0.00695 -0.00000 -0.00044 -0.00067 -0.00111 0.00584 D92 -3.13134 0.00000 -0.00045 0.00006 -0.00039 -3.13174 D93 3.14090 0.00001 0.00022 0.00125 0.00146 -3.14082 D94 0.00331 -0.00000 0.00051 0.00066 0.00117 0.00448 D95 -0.00399 -0.00000 0.00023 0.00052 0.00075 -0.00324 D96 -3.14158 -0.00001 0.00053 -0.00007 0.00046 -3.14113 D97 -0.00021 0.00000 0.00003 -0.00002 0.00002 -0.00019 D98 -3.13281 -0.00001 0.00031 -0.00034 -0.00004 -3.13285 D99 3.13737 0.00001 -0.00027 0.00057 0.00031 3.13768 D100 0.00477 -0.00000 0.00000 0.00025 0.00026 0.00503 D101 -3.12652 0.00002 -0.00052 0.00176 0.00124 -3.12529 D102 0.01440 0.00005 0.00074 0.00268 0.00342 0.01782 D103 0.00232 -0.00008 0.00019 -0.00254 -0.00235 -0.00003 D104 -3.13994 -0.00005 0.00145 -0.00162 -0.00016 -3.14011 D105 -0.01317 0.00009 0.00074 0.00107 0.00180 -0.01136 D106 3.12599 -0.00002 0.00056 -0.00111 -0.00057 3.12542 D107 3.14149 0.00020 -0.00001 0.00549 0.00549 -3.13621 D108 -0.00254 0.00008 -0.00019 0.00331 0.00312 0.00058 D109 3.14030 0.00003 -0.00023 0.00074 0.00051 3.14081 D110 -0.00071 0.00002 -0.00008 0.00008 -0.00000 -0.00071 D111 -0.00061 -0.00001 -0.00153 -0.00018 -0.00170 -0.00231 D112 3.14156 -0.00001 -0.00137 -0.00085 -0.00221 3.13935 D113 3.14134 0.00003 0.00011 0.00111 0.00122 -3.14063 D114 0.00050 -0.00001 0.00032 -0.00036 -0.00003 0.00047 D115 -0.00084 0.00004 -0.00004 0.00178 0.00174 0.00090 D116 3.14151 -0.00001 0.00016 0.00031 0.00048 -3.14119 D117 0.00067 -0.00004 0.00005 -0.00106 -0.00101 -0.00034 D118 -3.13965 -0.00007 -0.00002 -0.00216 -0.00218 3.14135 D119 3.14150 0.00001 -0.00018 0.00043 0.00026 -3.14143 D120 0.00117 -0.00002 -0.00025 -0.00067 -0.00091 0.00026 D121 3.14025 -0.00014 -0.00011 -0.00367 -0.00378 3.13647 D122 0.00106 -0.00002 0.00007 -0.00152 -0.00145 -0.00039 D123 -0.00258 -0.00011 -0.00004 -0.00260 -0.00264 -0.00522 D124 3.14141 0.00001 0.00014 -0.00045 -0.00031 3.14110 Item Value Threshold Converged? Maximum Force 0.000873 0.000002 NO RMS Force 0.000176 0.000001 NO Maximum Displacement 0.111293 0.000006 NO RMS Displacement 0.026066 0.000004 NO Predicted change in Energy=-4.008777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980944 7.931317 6.675015 2 9 0 -1.984918 10.845701 2.815170 3 9 0 2.367105 9.353854 -0.047617 4 8 0 1.068960 8.409291 4.465130 5 7 0 1.122001 11.173060 5.108858 6 7 0 2.118185 10.883454 5.970078 7 7 0 2.728231 12.567897 4.587125 8 7 0 -0.494156 7.384440 6.481828 9 7 0 3.795518 4.296320 11.981082 10 6 0 3.054164 11.745695 5.616804 11 6 0 1.502161 12.171656 4.293268 12 6 0 -0.110572 10.417991 5.119401 13 6 0 -0.064570 9.184898 4.177520 14 6 0 -1.365657 8.339007 4.369055 15 6 0 -1.386579 7.121827 3.437452 16 6 0 -1.486381 7.881742 5.796232 17 6 0 -2.195298 7.238291 8.030245 18 6 0 -0.869331 7.022206 7.757062 19 6 0 3.001678 4.759797 11.269247 20 6 0 0.124576 6.445856 8.672177 21 6 0 -0.117353 6.370411 10.051592 22 6 0 0.819938 5.815415 10.906574 23 6 0 2.029518 5.329023 10.390821 24 6 0 2.286941 5.405414 9.015643 25 6 0 1.339698 5.959680 8.169632 26 6 0 0.060391 9.647574 2.732100 27 6 0 1.169750 9.281928 1.969221 28 6 0 1.286301 9.722647 0.660518 29 6 0 0.331798 10.526941 0.058668 30 6 0 -0.779306 10.899304 0.807745 31 6 0 -0.894268 10.458627 2.115905 32 1 0 4.006735 11.785882 6.127959 33 1 0 0.860906 12.579407 3.524370 34 1 0 0.880899 7.957429 5.312065 35 1 0 -2.222542 8.978124 4.139591 36 1 0 -2.746610 7.015172 8.932483 37 1 0 -1.039124 6.763860 10.467147 38 1 0 0.625170 5.764312 11.972262 39 1 0 3.222785 5.028509 8.617308 40 1 0 1.533608 6.012278 7.104171 41 1 0 1.935235 8.652373 2.405628 42 1 0 0.456399 10.852409 -0.967947 43 1 0 -1.558072 11.527436 0.389602 44 1 0 -0.932342 11.081280 4.845135 45 1 0 -0.260119 10.085850 6.147928 46 1 0 -0.508742 6.495576 3.613002 47 1 0 -2.284021 6.523659 3.614204 48 1 0 -1.387108 7.438188 2.391504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938026 0.000000 3 F 8.707412 5.418603 0.000000 4 O 4.638294 4.240829 4.789808 0.000000 5 N 5.458563 3.875708 5.607943 2.838242 0.000000 6 N 5.934069 5.175937 6.214040 3.080134 1.348316 7 N 7.645381 5.321613 5.651665 4.479070 2.190377 8 N 2.553529 5.258049 7.395881 2.749677 4.341734 9 N 9.342804 12.661824 13.126638 8.991118 10.082892 10 C 7.217467 5.835366 6.186971 4.049565 2.078262 11 C 6.614486 4.012811 5.247039 3.791119 1.344210 12 C 4.103964 3.000931 5.828322 2.419553 1.445502 13 C 4.039083 2.881319 4.877845 1.403273 2.495622 14 C 2.844787 3.013562 5.871152 2.437525 3.842865 15 C 3.698525 3.822628 5.587289 2.956917 5.049660 16 C 1.734485 4.233240 7.153114 2.929148 4.255457 17 C 1.712943 6.344657 9.515408 4.973597 5.917887 18 C 2.540909 6.347121 8.764937 4.064209 5.311119 19 C 8.182743 11.548844 12.230268 7.959285 9.089199 20 C 3.979888 7.623197 9.461512 4.737741 6.003213 21 C 4.694449 8.711017 10.819773 6.064069 7.002290 22 C 6.068759 9.931859 11.615016 6.948555 7.899944 23 C 6.758985 10.195092 11.192596 6.747187 7.929407 24 C 6.293595 9.289315 9.886319 5.586943 7.062988 25 C 4.978874 7.974744 8.949814 4.449408 6.049386 26 C 5.267052 2.371855 3.624090 2.356681 3.017135 27 C 6.418482 3.621181 2.346586 2.645981 3.665513 28 C 7.588967 4.074881 1.343726 4.030783 4.681711 29 C 7.841401 3.614842 2.351575 4.944163 5.152311 30 C 6.934048 2.342249 3.608318 4.795072 4.710572 31 C 5.614891 1.352152 4.066682 3.684141 3.678793 32 H 7.999037 6.910747 6.836731 4.774609 3.120225 33 H 6.803758 3.406966 5.043007 4.279975 2.134616 34 H 4.095381 4.773835 5.734545 0.978185 3.231053 35 H 2.845936 2.301825 6.224046 3.356118 4.116211 36 H 2.447528 7.257730 10.595363 6.038160 6.846480 37 H 4.417453 8.724030 11.352125 6.570820 7.267928 38 H 6.764673 10.792840 12.664779 7.971819 8.752583 39 H 7.119344 9.727523 9.722229 5.771416 7.380924 40 H 4.924233 7.357821 7.937816 3.595290 5.548366 41 H 6.551062 4.510655 2.587856 2.247458 3.784529 42 H 8.874851 4.502449 2.596819 5.988521 6.121552 43 H 7.379909 2.555453 4.508064 5.764898 5.438727 44 H 4.179414 2.298733 6.148933 3.359931 2.073234 45 H 3.510374 3.828783 6.769261 2.721967 2.042535 46 H 4.189160 4.662533 5.462635 2.622512 5.174530 47 H 3.440315 4.405446 6.561395 3.939817 5.954150 48 H 4.596951 3.485400 4.869621 3.357861 5.256321 6 7 8 9 10 6 N 0.000000 7 N 2.263198 0.000000 8 N 4.396511 6.390767 0.000000 9 N 9.073916 11.145793 7.627555 0.000000 10 C 1.320726 1.357383 5.688531 9.825825 0.000000 11 C 2.202417 1.321593 5.629610 11.242014 2.083724 12 C 2.430569 3.600586 3.347502 9.990749 3.467818 13 C 3.295873 4.405928 2.955677 9.984691 4.284358 14 C 4.601592 5.889906 2.476796 10.046094 5.718148 15 C 5.731266 6.921929 3.183333 10.384182 6.771258 16 C 4.693975 6.417550 1.304554 8.888537 5.964803 17 C 6.011459 8.031247 2.304960 7.755913 7.327909 18 C 5.198827 7.331142 1.377749 6.858106 6.502758 19 C 8.146222 10.280660 6.482977 1.162627 8.986414 20 C 5.564898 7.806796 2.461991 5.389357 6.782778 21 C 6.482588 8.738798 3.730074 4.830667 7.656340 22 C 7.193015 9.443148 4.875147 3.509458 8.254796 23 C 7.099474 9.304428 5.086639 2.591170 8.063176 24 C 6.269997 8.432537 4.251031 3.507096 7.234632 25 C 5.448636 7.644012 2.870826 4.829593 6.552427 26 C 4.030685 4.368842 4.414720 11.319486 4.656856 27 C 4.412627 4.481058 5.170364 11.488617 4.788113 28 C 5.498267 5.058938 6.521111 12.802202 5.637627 29 C 6.185713 5.515008 7.198228 13.891074 6.307893 30 C 5.919915 5.419477 6.680629 13.761246 6.207972 31 C 4.910194 4.866051 5.354624 12.541525 5.431662 32 H 2.099029 2.149486 6.305230 9.507744 1.081797 33 H 3.230866 2.148601 6.129472 12.195797 3.143842 34 H 3.244300 5.019422 1.894053 8.147056 4.378002 35 H 5.081622 6.131633 3.318617 10.937336 6.138831 36 H 6.885178 8.926857 3.348972 7.712688 8.186608 37 H 6.867553 9.080445 4.069998 5.635114 8.068427 38 H 8.028755 10.259234 5.832887 3.493735 9.059183 39 H 6.519843 8.563255 4.891456 3.489856 7.358807 40 H 5.035499 7.123116 2.526255 5.643138 6.115261 41 H 4.209097 4.551824 4.911721 10.682938 4.596987 42 H 7.134332 6.242031 8.272213 14.893266 7.134794 43 H 6.713516 6.088855 7.443893 14.673527 6.974525 44 H 3.257353 3.959343 4.066619 10.922915 4.114505 45 H 2.514783 4.186514 2.732009 9.164744 3.744549 46 H 5.631166 6.949820 3.003407 9.663754 6.653816 47 H 6.628527 7.912146 3.488241 10.579531 7.731512 48 H 6.079731 6.933303 4.187004 11.344203 6.977254 11 12 13 14 15 11 C 0.000000 12 C 2.521655 0.000000 13 C 3.374724 1.552344 0.000000 14 C 4.787413 2.541738 1.563664 0.000000 15 C 5.880307 3.914313 2.559624 1.532922 0.000000 16 C 5.440004 2.963699 2.517934 1.503495 2.480176 17 C 7.209320 4.788485 4.813811 3.912057 4.664904 18 C 6.643694 4.366271 4.258873 3.668636 4.351609 19 C 10.288269 8.917503 8.903707 8.916109 9.282941 20 C 7.338758 5.334357 5.266885 4.931701 5.490253 21 C 8.332800 6.380396 6.513743 6.142056 6.776607 22 C 9.197991 7.452579 7.577331 7.340606 7.897038 23 C 9.180407 7.633180 7.606450 7.539819 7.951930 24 C 8.288470 6.786361 6.574309 6.598350 6.896161 25 C 7.324018 5.593186 5.320804 5.236843 5.583610 26 C 3.299535 2.514353 1.522800 2.534873 2.995103 27 C 3.723200 3.585177 2.531708 3.616158 3.654663 28 C 4.386469 4.724023 3.805697 4.764514 4.649723 29 C 4.691127 5.081198 4.350072 5.123265 5.095469 30 C 4.355782 4.389675 3.847781 4.425140 4.642573 31 C 3.663093 3.104322 2.561452 3.129167 3.622581 32 H 3.128546 4.454271 5.210072 6.620973 7.621029 33 H 1.081052 2.856504 3.578520 4.863340 5.902875 34 H 4.379911 2.659792 1.920360 2.466147 3.058408 35 H 4.908735 2.737456 2.168188 1.093333 2.153525 36 H 8.134107 5.750432 5.874583 4.948175 5.661839 37 H 8.591808 6.543185 6.809596 6.306698 7.047374 38 H 10.039428 8.316234 8.540149 8.270501 8.873159 39 H 8.525399 7.238311 6.913320 7.075369 7.242868 40 H 6.770531 5.104208 4.602714 4.615221 4.816993 41 H 4.016975 3.829790 2.724409 3.853457 3.800222 42 H 5.523985 6.129109 5.433952 6.174194 6.059815 43 H 5.001865 5.069233 4.697484 5.102857 5.359869 44 H 2.724019 1.091092 2.189750 2.816821 4.226722 45 H 3.300906 1.091123 2.175422 2.727281 4.171454 46 H 6.060064 4.220558 2.783599 2.168907 1.092523 47 H 6.833459 4.706943 3.510766 2.169949 1.092907 48 H 5.862619 4.236766 2.826651 2.173164 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430516 0.000000 18 C 2.228095 1.370952 0.000000 19 C 7.735833 6.606257 5.695494 0.000000 20 C 3.595555 2.534137 1.468832 4.226734 0.000000 21 C 4.718734 3.026040 2.501035 3.715524 1.402500 22 C 5.975317 4.403351 3.772188 2.450684 2.423533 23 C 6.323620 5.202566 4.266952 1.428547 2.798188 24 C 5.543895 4.941752 3.762991 2.450796 2.424110 25 C 4.161018 3.761711 2.485757 3.716115 1.401941 26 C 3.859996 6.242044 5.745187 10.267639 6.748306 27 C 4.864316 7.227449 6.539366 10.502196 7.352912 28 C 6.119825 8.520941 7.893039 11.837125 8.733479 29 C 6.574381 8.985959 8.543485 12.886632 9.533663 30 C 5.872873 8.220253 7.958204 12.705606 9.082924 31 C 4.531638 6.858765 6.605472 11.464673 7.754036 32 H 6.747346 7.922404 7.008752 8.764066 7.075315 33 H 5.721815 7.626980 7.196658 11.212151 8.041303 34 H 2.417470 4.167571 3.148961 7.085942 3.761281 35 H 2.118595 4.262036 4.329306 9.793812 5.697867 36 H 3.489297 1.080629 2.214913 6.602272 2.938637 37 H 4.823604 2.738671 2.727661 4.581235 2.162693 38 H 6.861888 5.066276 4.645830 2.674148 3.406707 39 H 6.186733 5.880766 4.632523 2.674673 3.407460 40 H 3.784961 4.033046 2.687069 4.590403 2.152209 41 H 4.878270 7.120200 6.257866 9.739260 6.885989 42 H 7.638938 10.052900 9.620488 13.904938 10.604707 43 H 6.521340 8.785343 8.663194 13.599961 9.861786 44 H 3.383576 5.148645 4.995935 9.833965 6.103317 45 H 2.546665 3.923854 3.513739 8.076761 4.446277 46 H 2.764729 4.786244 4.192922 8.599655 5.098903 47 H 2.691071 4.474370 4.406038 9.468343 5.602722 48 H 3.434933 5.699871 5.406509 10.259120 6.535806 21 22 23 24 25 21 C 0.000000 22 C 1.384749 0.000000 23 C 2.410108 1.402021 0.000000 24 C 2.790168 2.428131 1.401148 0.000000 25 C 2.415258 2.789590 2.409825 1.385718 0.000000 26 C 8.021617 9.060043 9.010180 7.901668 6.693574 27 C 8.686673 9.592464 9.342805 8.119578 7.036428 28 C 10.069757 10.975683 10.702107 9.457690 8.399379 29 C 10.832220 11.836968 11.689909 10.501429 9.362877 30 C 10.314929 11.418838 11.434722 10.341871 9.115232 31 C 8.960593 10.088299 10.165411 9.124770 7.866304 32 H 7.856865 8.284764 7.985762 7.211573 6.725039 33 H 9.061636 10.012503 10.053948 9.146247 8.101142 34 H 5.096886 5.990866 5.832804 4.712348 3.516701 35 H 6.795862 8.065449 8.394869 7.541590 6.167802 36 H 2.929353 4.249320 5.270792 5.285345 4.288813 37 H 1.084965 2.132781 3.388384 3.874912 3.403538 38 H 2.146548 1.084544 2.159311 3.410554 3.874107 39 H 3.874842 3.410811 2.158597 1.084681 2.147909 40 H 3.397237 3.873803 3.393351 2.142317 1.084239 41 H 8.239007 9.030963 8.649673 7.372838 6.389758 42 H 11.909985 12.903787 12.728083 11.519232 10.402613 43 H 11.046476 12.202001 12.301037 11.254860 9.996292 44 H 7.068499 8.218325 8.521485 7.744183 6.515000 45 H 5.391054 6.484432 6.772885 6.051263 4.865386 46 H 6.451689 7.444743 7.330923 6.180034 4.946391 47 H 6.793960 7.957062 8.121349 7.163778 5.848191 48 H 7.837689 8.944879 8.950473 7.842832 6.558065 26 27 28 29 30 26 C 0.000000 27 C 1.395120 0.000000 28 C 2.408308 1.385828 0.000000 29 C 2.827399 2.429492 1.385708 0.000000 30 C 2.444394 2.786351 2.381791 1.390799 0.000000 31 C 1.396022 2.380401 2.722994 2.395856 1.385170 32 H 5.628308 5.622577 6.445977 7.205997 7.210887 33 H 3.140726 3.658858 4.067393 4.062470 3.590695 34 H 3.191558 3.607262 4.991717 5.873847 5.630258 35 H 2.764232 4.038620 4.997024 5.057412 4.107927 36 H 7.297502 8.304401 9.592716 10.027647 9.217816 37 H 8.328006 9.134251 10.503904 11.152427 10.510636 38 H 10.038888 10.617486 12.002544 12.833643 12.368797 39 H 8.122326 8.154974 9.439037 10.575485 10.558042 40 H 5.873734 6.098419 7.439668 8.453735 8.299252 41 H 2.147568 1.082939 2.147559 3.404884 3.869194 42 H 3.911368 3.406205 2.148720 1.084156 2.163850 43 H 3.411833 3.870209 3.379515 2.163821 1.084376 44 H 2.739698 3.990908 4.927401 4.981527 4.044386 45 H 3.458712 4.489143 5.712705 6.133841 5.426676 46 H 3.321896 3.644600 4.727931 5.439825 5.228336 47 H 4.004150 4.716201 5.630717 5.959077 5.411714 48 H 2.663202 3.180444 3.919462 4.235228 3.854484 31 32 33 34 35 31 C 0.000000 32 H 6.471322 0.000000 33 H 3.092267 4.159880 0.000000 34 H 4.429745 5.009350 4.955697 0.000000 35 H 2.837518 7.116250 4.780731 3.471002 0.000000 36 H 7.858389 8.731134 8.557019 5.210959 5.205731 37 H 9.133210 8.337263 9.253803 5.629029 6.807453 38 H 11.022388 9.047107 10.856702 7.016650 8.932457 39 H 9.418309 7.243862 9.409175 4.998764 8.080904 40 H 7.109669 6.356402 7.509640 2.724204 5.629710 41 H 3.369359 5.288264 4.222246 3.168903 4.516620 42 H 3.389618 7.989251 4.829809 6.928179 6.064373 43 H 2.136144 7.997663 4.096934 6.551654 4.582896 44 H 2.799615 5.151367 2.684128 3.642020 2.566257 45 H 4.098575 4.593098 3.789140 2.555535 3.018539 46 H 4.253904 7.396072 6.236729 2.637220 3.062262 47 H 4.433992 8.578086 6.824274 3.867188 2.510818 48 H 3.072768 7.871282 5.724429 3.734051 2.474906 36 37 38 39 40 36 H 0.000000 37 H 2.309515 0.000000 38 H 4.708907 2.456490 0.000000 39 H 6.299194 4.959558 4.306358 0.000000 40 H 4.761174 4.300399 4.958331 2.471984 0.000000 41 H 8.197556 8.797806 10.078573 7.305830 5.404416 42 H 11.090634 12.235776 13.905618 11.551962 9.473454 43 H 9.734165 11.158758 13.120143 11.523359 9.222846 44 H 6.044106 7.089326 9.027288 8.254115 6.072802 45 H 4.833782 5.504373 7.306318 6.618547 4.552564 46 H 5.794386 6.879868 8.467451 6.412461 4.073454 47 H 5.360939 6.969239 8.882406 7.588903 5.197660 48 H 6.694146 8.111216 9.931870 8.112848 5.724773 41 42 43 44 45 41 H 0.000000 42 H 4.290469 0.000000 43 H 4.953135 2.521249 0.000000 44 H 4.480377 5.981046 4.521324 0.000000 45 H 4.569381 7.192822 6.076279 1.772014 0.000000 46 H 3.475996 6.395201 6.067209 4.767208 4.402014 47 H 4.877930 6.873433 5.996903 4.910614 4.817171 48 H 3.537288 5.132381 4.556182 4.415794 4.731906 46 47 48 46 H 0.000000 47 H 1.775501 0.000000 48 H 1.775416 1.770822 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302086 0.0728833 0.0657543 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5071043601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.007348 -0.006981 0.011468 Rot= 1.000000 0.000331 -0.000036 -0.000199 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3109 757. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75139579 A.U. after 10 cycles NFock= 10 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 -0.000041454 -0.000188978 -0.000076448 2 9 -0.000434019 -0.000126440 0.000086773 3 9 -0.000405954 0.000159638 0.000190444 4 8 -0.000686173 -0.000224140 0.000425267 5 7 -0.001435015 -0.000987487 -0.000405148 6 7 0.000176719 0.000971030 -0.000845518 7 7 -0.000289213 -0.000874813 0.000523208 8 7 -0.000214241 -0.000227515 -0.000068785 9 7 -0.000343429 0.000135402 -0.000107963 10 6 0.001615505 0.000262753 0.000687810 11 6 -0.000347611 0.000381017 0.000030317 12 6 0.000237622 0.000349007 0.000192424 13 6 0.000477126 -0.000055708 0.000085079 14 6 0.000405362 -0.000034654 0.000141853 15 6 -0.000166056 -0.000037118 0.000006749 16 6 -0.000057777 -0.000056962 0.000149312 17 6 -0.000025685 0.000237779 0.000270419 18 6 -0.000034929 -0.000161110 -0.000261266 19 6 0.000553527 -0.000227576 0.000094949 20 6 0.000057355 -0.000016447 -0.000010215 21 6 0.000126838 -0.000087436 -0.000047135 22 6 -0.000109973 0.000089357 -0.000307328 23 6 -0.000038233 -0.000011134 0.000115928 24 6 -0.000304060 0.000124888 0.000046059 25 6 -0.000017298 -0.000014255 0.000050179 26 6 0.000075372 0.000225017 -0.000241415 27 6 -0.000048559 -0.000126543 -0.000071146 28 6 0.000420912 -0.000144847 -0.000404562 29 6 -0.000008627 0.000020826 0.000034363 30 6 0.000008662 -0.000048776 0.000086164 31 6 0.000351635 0.000026779 -0.000232510 32 1 0.000142586 0.000041624 0.000052960 33 1 -0.000076708 -0.000103472 -0.000110694 34 1 0.000467579 0.000361345 -0.000179392 35 1 -0.000084452 0.000240306 -0.000113862 36 1 0.000007957 0.000013470 0.000017823 37 1 -0.000046094 0.000047641 0.000003733 38 1 0.000060758 -0.000036889 0.000047814 39 1 0.000048723 -0.000021677 0.000039962 40 1 -0.000031537 0.000013609 0.000000369 41 1 -0.000066240 0.000122525 0.000046336 42 1 0.000052075 -0.000029099 0.000010166 43 1 -0.000046357 0.000006625 0.000028256 44 1 0.000020537 -0.000052430 -0.000080444 45 1 -0.000009083 0.000063334 0.000103964 46 1 0.000004369 0.000049420 -0.000015084 47 1 0.000000203 -0.000033644 0.000014083 48 1 0.000057357 -0.000014245 -0.000003846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615505 RMS 0.000308516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001252583 RMS 0.000217453 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= -2.12D-06 DEPred=-4.01D-05 R= 5.28D-02 Trust test= 5.28D-02 RLast= 8.79D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00333 0.00554 0.00755 0.00833 Eigenvalues --- 0.01109 0.01177 0.01310 0.01488 0.01682 Eigenvalues --- 0.01703 0.01720 0.01799 0.01809 0.02007 Eigenvalues --- 0.02073 0.02081 0.02141 0.02147 0.02167 Eigenvalues --- 0.02180 0.02183 0.02185 0.02205 0.02213 Eigenvalues --- 0.02219 0.02235 0.02238 0.02248 0.02252 Eigenvalues --- 0.02262 0.02270 0.02273 0.02386 0.02457 Eigenvalues --- 0.02484 0.02530 0.02561 0.04244 0.04508 Eigenvalues --- 0.04996 0.05376 0.05506 0.05593 0.05633 Eigenvalues --- 0.05902 0.06724 0.07250 0.09593 0.12719 Eigenvalues --- 0.15712 0.15904 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16029 0.16317 0.16471 Eigenvalues --- 0.17347 0.18745 0.20821 0.21939 0.22001 Eigenvalues --- 0.22373 0.22949 0.23144 0.23532 0.23657 Eigenvalues --- 0.23827 0.24019 0.24569 0.24915 0.24978 Eigenvalues --- 0.24998 0.24999 0.25000 0.25029 0.25166 Eigenvalues --- 0.26218 0.27423 0.29055 0.29174 0.29578 Eigenvalues --- 0.30654 0.32376 0.33396 0.34359 0.34439 Eigenvalues --- 0.34491 0.34566 0.34597 0.34756 0.35335 Eigenvalues --- 0.35412 0.35419 0.35454 0.35476 0.35498 Eigenvalues --- 0.35611 0.35702 0.35824 0.35867 0.35949 Eigenvalues --- 0.36920 0.39201 0.41000 0.41724 0.42456 Eigenvalues --- 0.42982 0.43134 0.45067 0.45419 0.45517 Eigenvalues --- 0.46739 0.46766 0.47004 0.47131 0.47613 Eigenvalues --- 0.47789 0.48114 0.48208 0.49250 0.52230 Eigenvalues --- 0.52652 0.53929 0.54406 0.56849 0.59529 Eigenvalues --- 0.63243 0.64450 1.26618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.43886809D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50589 1.46404 -0.23629 -0.21033 -0.20890 RFO-DIIS coefs: -0.31441 Iteration 1 RMS(Cart)= 0.01768688 RMS(Int)= 0.00004793 Iteration 2 RMS(Cart)= 0.00009343 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00008 0.00105 -0.00073 0.00032 3.27802 R2 3.23699 0.00001 -0.00021 0.00045 0.00025 3.23724 R3 2.55520 0.00036 0.00011 0.00052 0.00063 2.55583 R4 2.53927 -0.00047 -0.00029 -0.00068 -0.00097 2.53830 R5 2.65180 -0.00020 -0.00021 -0.00055 -0.00076 2.65104 R6 1.84850 -0.00041 -0.00091 0.00012 -0.00079 1.84771 R7 2.54795 0.00064 0.00071 -0.00020 0.00051 2.54845 R8 2.54019 -0.00011 -0.00012 0.00033 0.00021 2.54040 R9 2.73160 -0.00034 0.00013 -0.00127 -0.00114 2.73046 R10 2.49581 0.00016 -0.00000 0.00012 0.00011 2.49592 R11 2.56508 -0.00027 0.00007 -0.00040 -0.00033 2.56475 R12 2.49745 0.00058 0.00061 -0.00064 -0.00003 2.49742 R13 2.46525 -0.00022 -0.00025 -0.00018 -0.00042 2.46483 R14 2.60357 -0.00010 0.00019 -0.00052 -0.00033 2.60324 R15 2.19705 -0.00035 0.00008 -0.00035 -0.00027 2.19677 R16 2.04430 0.00015 0.00021 -0.00005 0.00017 2.04447 R17 2.04289 0.00009 -0.00002 0.00022 0.00020 2.04309 R18 2.93351 0.00012 0.00073 -0.00092 -0.00019 2.93331 R19 2.06186 -0.00003 -0.00027 0.00044 0.00017 2.06203 R20 2.06192 0.00008 -0.00019 0.00061 0.00041 2.06234 R21 2.95490 0.00027 0.00110 -0.00155 -0.00046 2.95444 R22 2.87768 0.00046 0.00075 0.00015 0.00090 2.87858 R23 2.89680 0.00003 -0.00008 0.00015 0.00006 2.89686 R24 2.84119 0.00011 0.00059 -0.00110 -0.00051 2.84069 R25 2.06610 0.00023 -0.00007 0.00056 0.00049 2.06659 R26 2.06457 -0.00003 -0.00001 -0.00004 -0.00004 2.06452 R27 2.06530 0.00002 -0.00018 0.00030 0.00012 2.06541 R28 2.06499 -0.00000 0.00010 -0.00015 -0.00005 2.06494 R29 2.59072 0.00004 -0.00002 0.00016 0.00013 2.59086 R30 2.04209 0.00001 0.00011 -0.00014 -0.00003 2.04206 R31 2.77569 -0.00007 -0.00003 -0.00014 -0.00016 2.77553 R32 2.69956 0.00017 -0.00030 0.00074 0.00045 2.70001 R33 2.65034 -0.00012 0.00033 -0.00071 -0.00037 2.64997 R34 2.64929 -0.00016 0.00050 -0.00098 -0.00048 2.64881 R35 2.61680 -0.00008 -0.00022 0.00015 -0.00007 2.61673 R36 2.05029 0.00006 -0.00002 0.00018 0.00016 2.05044 R37 2.64944 -0.00005 0.00049 -0.00075 -0.00026 2.64917 R38 2.04949 0.00004 0.00007 0.00001 0.00007 2.04957 R39 2.64779 -0.00011 0.00026 -0.00055 -0.00029 2.64750 R40 2.61863 -0.00008 -0.00029 0.00025 -0.00004 2.61859 R41 2.04975 0.00003 0.00013 -0.00008 0.00004 2.04979 R42 2.04892 -0.00001 -0.00003 0.00006 0.00003 2.04895 R43 2.63640 0.00005 0.00027 -0.00030 -0.00003 2.63637 R44 2.63810 0.00001 -0.00013 0.00013 -0.00000 2.63809 R45 2.61884 0.00015 0.00020 0.00002 0.00022 2.61906 R46 2.04646 -0.00010 -0.00005 -0.00011 -0.00017 2.04629 R47 2.61861 -0.00005 0.00021 -0.00027 -0.00006 2.61855 R48 2.62823 0.00002 -0.00020 0.00023 0.00004 2.62827 R49 2.04876 -0.00001 0.00008 -0.00012 -0.00004 2.04872 R50 2.61759 -0.00011 0.00001 -0.00021 -0.00020 2.61739 R51 2.04917 0.00003 -0.00002 0.00008 0.00006 2.04923 A1 1.56487 0.00004 0.00032 -0.00054 -0.00022 1.56465 A2 1.85196 0.00049 0.00026 0.00241 0.00268 1.85464 A3 1.91576 -0.00077 -0.00134 -0.00017 -0.00151 1.91425 A4 2.10964 0.00066 0.00003 0.00106 0.00110 2.11074 A5 2.25703 0.00011 0.00125 -0.00080 0.00045 2.25748 A6 1.78495 0.00120 0.00244 0.00001 0.00245 1.78740 A7 1.78219 0.00093 0.00181 0.00021 0.00203 1.78422 A8 1.96010 0.00002 -0.00021 0.00005 -0.00016 1.95994 A9 2.01328 -0.00125 -0.00264 -0.00006 -0.00270 2.01058 A10 2.11987 0.00067 0.00142 0.00010 0.00152 2.12139 A11 2.15001 0.00058 0.00121 -0.00003 0.00119 2.15119 A12 1.92858 -0.00011 -0.00028 0.00002 -0.00026 1.92831 A13 2.14598 -0.00004 -0.00051 0.00040 -0.00012 2.14586 A14 2.20851 0.00015 0.00081 -0.00037 0.00043 2.20895 A15 1.96626 -0.00021 -0.00105 0.00046 -0.00059 1.96567 A16 1.89952 0.00005 0.00081 -0.00090 -0.00009 1.89943 A17 1.85746 0.00007 0.00029 0.00028 0.00057 1.85803 A18 1.93124 -0.00003 -0.00008 -0.00107 -0.00115 1.93009 A19 1.91155 0.00015 0.00058 0.00038 0.00096 1.91251 A20 1.89523 -0.00002 -0.00053 0.00093 0.00040 1.89563 A21 1.91625 -0.00025 0.00049 -0.00026 0.00023 1.91648 A22 1.92626 0.00029 0.00049 -0.00037 0.00012 1.92638 A23 1.87150 0.00017 -0.00005 0.00136 0.00131 1.87280 A24 1.90788 0.00018 0.00036 -0.00084 -0.00048 1.90739 A25 1.91453 0.00010 -0.00057 0.00026 -0.00030 1.91422 A26 1.92720 -0.00050 -0.00073 -0.00011 -0.00084 1.92637 A27 1.94599 -0.00002 -0.00037 0.00076 0.00038 1.94638 A28 1.92582 0.00077 0.00229 -0.00193 0.00036 1.92618 A29 1.88619 -0.00039 -0.00073 -0.00038 -0.00112 1.88508 A30 1.91165 -0.00053 0.00056 -0.00135 -0.00081 1.91084 A31 1.90277 0.00019 -0.00082 0.00147 0.00065 1.90342 A32 1.89028 -0.00001 -0.00099 0.00154 0.00055 1.89083 A33 1.92466 -0.00005 -0.00000 -0.00071 -0.00072 1.92395 A34 1.92571 0.00003 -0.00024 0.00076 0.00052 1.92622 A35 1.93032 0.00002 0.00007 0.00013 0.00019 1.93052 A36 1.89660 0.00001 0.00014 -0.00008 0.00007 1.89667 A37 1.89668 -0.00002 0.00009 -0.00050 -0.00042 1.89626 A38 1.88900 0.00001 -0.00003 0.00040 0.00036 1.88936 A39 1.98232 -0.00002 -0.00030 0.00059 0.00028 1.98260 A40 2.14294 -0.00002 -0.00144 0.00163 0.00017 2.14310 A41 2.15763 0.00004 0.00173 -0.00217 -0.00046 2.15717 A42 1.92807 -0.00015 -0.00052 0.00035 -0.00017 1.92790 A43 2.10610 0.00008 0.00043 -0.00019 0.00024 2.10634 A44 2.24883 0.00006 0.00004 -0.00018 -0.00014 2.24869 A45 1.98928 0.00011 0.00075 -0.00043 0.00031 1.98959 A46 2.08928 -0.00010 -0.00040 -0.00001 -0.00041 2.08888 A47 2.20454 -0.00002 -0.00035 0.00045 0.00011 2.20464 A48 2.11432 0.00004 0.00003 0.00027 0.00030 2.11462 A49 2.09352 -0.00003 -0.00034 0.00020 -0.00013 2.09338 A50 2.07535 -0.00002 0.00031 -0.00047 -0.00017 2.07519 A51 2.10838 -0.00000 -0.00022 0.00030 0.00007 2.10846 A52 2.09873 -0.00002 0.00030 -0.00060 -0.00031 2.09843 A53 2.07592 0.00002 -0.00006 0.00029 0.00023 2.07615 A54 2.08964 0.00008 -0.00017 0.00057 0.00040 2.09004 A55 2.09905 0.00004 -0.00017 0.00059 0.00041 2.09946 A56 2.09446 -0.00012 0.00035 -0.00116 -0.00081 2.09365 A57 2.09341 0.00013 -0.00018 0.00057 0.00039 2.09381 A58 2.09464 0.00004 -0.00027 0.00067 0.00040 2.09503 A59 2.09513 -0.00016 0.00045 -0.00124 -0.00079 2.09434 A60 2.08912 0.00011 -0.00032 0.00093 0.00061 2.08973 A61 2.09439 -0.00012 0.00037 -0.00114 -0.00077 2.09362 A62 2.09967 0.00000 -0.00005 0.00021 0.00016 2.09983 A63 2.10871 -0.00001 -0.00004 -0.00009 -0.00012 2.10858 A64 2.08340 -0.00003 0.00008 -0.00049 -0.00040 2.08299 A65 2.09105 0.00004 -0.00005 0.00058 0.00053 2.09158 A66 2.09978 0.00026 0.00064 -0.00017 0.00046 2.10024 A67 2.14048 -0.00019 -0.00025 -0.00017 -0.00043 2.14005 A68 2.04280 -0.00007 -0.00033 0.00031 -0.00002 2.04279 A69 2.09430 0.00002 0.00023 -0.00014 0.00009 2.09438 A70 2.08757 -0.00008 -0.00013 -0.00032 -0.00046 2.08711 A71 2.10132 0.00006 -0.00008 0.00046 0.00037 2.10169 A72 2.06921 0.00012 0.00020 0.00025 0.00044 2.06965 A73 2.07653 -0.00006 0.00008 -0.00029 -0.00021 2.07633 A74 2.13745 -0.00006 -0.00028 0.00004 -0.00024 2.13721 A75 2.06209 0.00002 0.00017 -0.00001 0.00015 2.06224 A76 2.10175 -0.00007 -0.00026 -0.00024 -0.00050 2.10124 A77 2.11935 0.00005 0.00010 0.00025 0.00035 2.11970 A78 2.08263 0.00002 -0.00010 0.00009 -0.00001 2.08263 A79 2.11899 0.00004 0.00010 0.00023 0.00033 2.11931 A80 2.08157 -0.00006 0.00000 -0.00032 -0.00032 2.08125 A81 2.08247 -0.00002 -0.00011 0.00017 0.00006 2.08253 A82 2.05361 -0.00004 -0.00021 0.00014 -0.00007 2.05354 A83 2.14710 0.00006 0.00032 -0.00030 0.00002 2.14712 A84 3.14505 -0.00032 -0.00290 -0.00580 -0.00870 3.13635 A85 3.14102 0.00006 0.00201 -0.00243 -0.00042 3.14060 D1 -0.00106 0.00016 0.00304 -0.00086 0.00218 0.00113 D2 3.11519 0.00001 0.00039 0.00126 0.00163 3.11683 D3 0.00981 -0.00019 -0.00306 -0.00016 -0.00322 0.00660 D4 -3.11284 -0.00003 -0.00074 0.00055 -0.00019 -3.11303 D5 1.28130 -0.00017 -0.00716 -0.00070 -0.00787 1.27343 D6 -0.82298 -0.00042 -0.00824 0.00075 -0.00749 -0.83047 D7 -2.92291 -0.00008 -0.00760 0.00026 -0.00734 -2.93025 D8 0.00393 -0.00004 -0.00053 -0.00011 -0.00064 0.00329 D9 3.10764 -0.00001 -0.00199 0.00217 0.00019 3.10783 D10 -0.00545 0.00009 0.00053 0.00123 0.00176 -0.00369 D11 -3.13172 -0.00004 0.00040 -0.00239 -0.00200 -3.13372 D12 -3.10501 0.00003 0.00217 -0.00136 0.00082 -3.10419 D13 0.05190 -0.00010 0.00204 -0.00498 -0.00293 0.04897 D14 -1.56746 -0.00009 -0.00299 0.00091 -0.00207 -1.56953 D15 2.56710 0.00006 -0.00275 0.00261 -0.00014 2.56696 D16 0.52765 0.00002 -0.00270 0.00183 -0.00087 0.52678 D17 1.52804 -0.00006 -0.00482 0.00372 -0.00110 1.52694 D18 -0.62059 0.00009 -0.00458 0.00541 0.00083 -0.61975 D19 -2.66003 0.00005 -0.00453 0.00464 0.00011 -2.65993 D20 -0.00129 -0.00001 0.00039 -0.00106 -0.00066 -0.00195 D21 3.13272 0.00001 -0.00018 0.00051 0.00033 3.13305 D22 -0.00182 0.00005 -0.00009 0.00176 0.00167 -0.00016 D23 -3.13568 0.00003 0.00049 0.00016 0.00065 -3.13503 D24 0.00427 -0.00008 -0.00026 -0.00172 -0.00198 0.00229 D25 3.12986 0.00005 -0.00013 0.00207 0.00194 3.13180 D26 -0.00808 -0.00008 -0.00212 0.00162 -0.00050 -0.00858 D27 -3.12408 0.00007 0.00064 -0.00058 0.00004 -3.12404 D28 0.01606 -0.00007 -0.00031 -0.00177 -0.00208 0.01398 D29 -3.13895 -0.00005 -0.00044 -0.00092 -0.00136 -3.14031 D30 0.91566 0.00003 0.00562 0.00249 0.00810 0.92376 D31 3.03103 0.00035 0.00675 0.00133 0.00809 3.03912 D32 -1.13669 -0.00009 0.00572 0.00083 0.00656 -1.13014 D33 3.04648 -0.00008 0.00586 0.00087 0.00673 3.05322 D34 -1.12133 0.00024 0.00700 -0.00028 0.00672 -1.11461 D35 0.99413 -0.00020 0.00597 -0.00078 0.00519 0.99932 D36 -1.14796 -0.00003 0.00553 0.00159 0.00712 -1.14084 D37 0.96741 0.00029 0.00667 0.00044 0.00711 0.97452 D38 3.08287 -0.00015 0.00564 -0.00006 0.00558 3.08845 D39 -1.05422 -0.00007 -0.00429 0.00068 -0.00360 -1.05782 D40 1.07424 -0.00023 -0.00227 -0.00186 -0.00412 1.07011 D41 3.13808 -0.00004 -0.00259 -0.00133 -0.00392 3.13416 D42 3.11968 -0.00006 -0.00543 0.00178 -0.00365 3.11603 D43 -1.03505 -0.00022 -0.00341 -0.00077 -0.00417 -1.03923 D44 1.02879 -0.00003 -0.00373 -0.00024 -0.00396 1.02482 D45 1.01193 0.00001 -0.00450 0.00206 -0.00244 1.00949 D46 3.14038 -0.00015 -0.00248 -0.00049 -0.00296 3.13742 D47 -1.07896 0.00004 -0.00280 0.00005 -0.00275 -1.08171 D48 -0.00398 -0.00001 -0.00864 -0.00240 -0.01104 -0.01502 D49 -3.12830 -0.00010 -0.01161 -0.00059 -0.01220 -3.14049 D50 2.07610 -0.00015 -0.00840 -0.00177 -0.01017 2.06593 D51 -1.04821 -0.00024 -0.01137 0.00004 -0.01133 -1.05954 D52 -2.10331 -0.00018 -0.00878 -0.00272 -0.01150 -2.11481 D53 1.05556 -0.00027 -0.01174 -0.00091 -0.01265 1.04291 D54 1.00785 0.00030 0.00231 -0.00401 -0.00170 1.00615 D55 3.10318 0.00030 0.00233 -0.00408 -0.00174 3.10143 D56 -1.09053 0.00035 0.00217 -0.00301 -0.00084 -1.09137 D57 -1.12876 -0.00028 -0.00071 -0.00114 -0.00185 -1.13061 D58 0.96656 -0.00028 -0.00069 -0.00120 -0.00189 0.96467 D59 3.05604 -0.00024 -0.00085 -0.00014 -0.00099 3.05505 D60 3.08892 -0.00007 0.00065 -0.00308 -0.00243 3.08649 D61 -1.09894 -0.00007 0.00067 -0.00314 -0.00247 -1.10142 D62 0.99054 -0.00003 0.00051 -0.00208 -0.00157 0.98897 D63 2.38893 -0.00013 -0.00368 -0.00336 -0.00704 2.38189 D64 -0.78055 -0.00029 -0.00664 -0.00099 -0.00763 -0.78819 D65 -1.74565 -0.00001 -0.00226 -0.00461 -0.00687 -1.75252 D66 1.36805 -0.00017 -0.00523 -0.00223 -0.00746 1.36059 D67 0.32760 -0.00009 -0.00352 -0.00271 -0.00623 0.32137 D68 -2.84189 -0.00026 -0.00648 -0.00034 -0.00682 -2.84871 D69 -0.01653 0.00019 0.00258 0.00109 0.00367 -0.01286 D70 3.13952 0.00016 0.00273 0.00018 0.00291 -3.14076 D71 3.10414 0.00001 0.00002 0.00032 0.00034 3.10448 D72 -0.02300 -0.00001 0.00016 -0.00060 -0.00043 -0.02343 D73 2.86521 -0.00001 -0.00047 0.00017 -0.00030 2.86491 D74 -0.27628 -0.00004 -0.00098 0.00012 -0.00086 -0.27715 D75 -0.29159 0.00001 -0.00062 0.00113 0.00051 -0.29108 D76 2.85010 -0.00001 -0.00113 0.00108 -0.00005 2.85005 D77 3.13206 -0.00003 -0.00076 -0.00008 -0.00083 3.13123 D78 -0.02811 -0.00003 -0.00039 -0.00078 -0.00117 -0.02928 D79 -0.00963 -0.00000 -0.00025 -0.00003 -0.00028 -0.00991 D80 3.11339 -0.00001 0.00012 -0.00074 -0.00062 3.11277 D81 -3.13514 0.00003 0.00067 0.00015 0.00082 -3.13432 D82 -0.00245 0.00002 0.00040 0.00057 0.00097 -0.00149 D83 0.00655 0.00000 0.00017 0.00010 0.00027 0.00682 D84 3.13924 -0.00000 -0.00011 0.00052 0.00042 3.13966 D85 0.00630 0.00000 0.00015 -0.00017 -0.00002 0.00628 D86 3.13822 0.00000 0.00033 -0.00031 0.00002 3.13824 D87 -3.11695 0.00000 -0.00022 0.00054 0.00032 -3.11664 D88 0.01497 0.00001 -0.00004 0.00039 0.00036 0.01532 D89 3.13779 0.00001 0.00035 0.00019 0.00054 3.13833 D90 0.00021 0.00001 0.00004 0.00030 0.00034 0.00054 D91 0.00584 0.00001 0.00017 0.00032 0.00050 0.00634 D92 -3.13174 0.00000 -0.00014 0.00043 0.00029 -3.13145 D93 -3.14082 -0.00002 -0.00043 -0.00012 -0.00055 -3.14137 D94 0.00448 -0.00001 -0.00013 -0.00046 -0.00059 0.00389 D95 -0.00324 -0.00001 -0.00012 -0.00023 -0.00034 -0.00359 D96 -3.14113 -0.00000 0.00018 -0.00057 -0.00039 -3.14151 D97 -0.00019 0.00000 0.00001 0.00003 0.00003 -0.00016 D98 -3.13285 0.00001 0.00029 -0.00039 -0.00011 -3.13295 D99 3.13768 -0.00000 -0.00030 0.00037 0.00008 3.13775 D100 0.00503 0.00000 -0.00001 -0.00005 -0.00006 0.00496 D101 -3.12529 -0.00003 -0.00107 0.00051 -0.00057 -3.12585 D102 0.01782 -0.00008 -0.00150 -0.00056 -0.00205 0.01577 D103 -0.00003 0.00006 0.00174 -0.00121 0.00052 0.00049 D104 -3.14011 0.00000 0.00131 -0.00228 -0.00096 -3.14107 D105 -0.01136 -0.00013 -0.00058 -0.00186 -0.00244 -0.01380 D106 3.12542 0.00004 0.00089 -0.00011 0.00077 3.12620 D107 -3.13621 -0.00022 -0.00347 -0.00009 -0.00356 -3.13977 D108 0.00058 -0.00005 -0.00200 0.00165 -0.00035 0.00023 D109 3.14081 -0.00002 -0.00057 0.00039 -0.00018 3.14063 D110 -0.00071 -0.00002 -0.00032 0.00017 -0.00015 -0.00087 D111 -0.00231 0.00003 -0.00015 0.00146 0.00132 -0.00100 D112 3.13935 0.00003 0.00010 0.00124 0.00134 3.14069 D113 -3.14063 -0.00003 -0.00068 0.00030 -0.00038 -3.14101 D114 0.00047 0.00002 0.00024 -0.00012 0.00012 0.00059 D115 0.00090 -0.00003 -0.00093 0.00052 -0.00041 0.00049 D116 -3.14119 0.00001 -0.00001 0.00010 0.00010 -3.14110 D117 -0.00034 0.00004 0.00070 -0.00012 0.00058 0.00023 D118 3.14135 0.00008 0.00131 -0.00004 0.00127 -3.14057 D119 -3.14143 -0.00000 -0.00024 0.00030 0.00007 -3.14137 D120 0.00026 0.00003 0.00037 0.00039 0.00076 0.00102 D121 3.13647 0.00017 0.00223 0.00072 0.00296 3.13943 D122 -0.00039 -0.00000 0.00079 -0.00100 -0.00021 -0.00060 D123 -0.00522 0.00013 0.00164 0.00064 0.00228 -0.00294 D124 3.14110 -0.00004 0.00020 -0.00108 -0.00088 3.14022 Item Value Threshold Converged? Maximum Force 0.001253 0.000002 NO RMS Force 0.000217 0.000001 NO Maximum Displacement 0.073245 0.000006 NO RMS Displacement 0.017689 0.000004 NO Predicted change in Energy=-3.063332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975691 7.948268 6.684436 2 9 0 -1.997503 10.816941 2.802700 3 9 0 2.385772 9.367286 -0.033882 4 8 0 1.072098 8.416916 4.476701 5 7 0 1.117089 11.188614 5.099853 6 7 0 2.118486 10.911261 5.959480 7 7 0 2.714718 12.587969 4.564485 8 7 0 -0.492865 7.384577 6.486015 9 7 0 3.779777 4.257859 11.978657 10 6 0 3.049650 11.775826 5.599014 11 6 0 1.489394 12.184621 4.277322 12 6 0 -0.110756 10.427197 5.119220 13 6 0 -0.061048 9.190068 4.183007 14 6 0 -1.361811 8.344318 4.375401 15 6 0 -1.382631 7.125444 3.445959 16 6 0 -1.483021 7.888557 5.802734 17 6 0 -2.190974 7.253139 8.039291 18 6 0 -0.867740 7.025389 7.762013 19 6 0 2.994099 4.727013 11.261740 20 6 0 0.124031 6.440788 8.674067 21 6 0 -0.113918 6.367205 10.054074 22 6 0 0.821033 5.803467 10.905833 23 6 0 2.024436 5.306018 10.386566 24 6 0 2.277671 5.380945 9.010686 25 6 0 1.332955 5.943990 8.167684 26 6 0 0.065054 9.647085 2.735385 27 6 0 1.181750 9.290902 1.978786 28 6 0 1.298276 9.726128 0.668119 29 6 0 0.336350 10.515494 0.058446 30 6 0 -0.782472 10.877745 0.801000 31 6 0 -0.897171 10.442766 2.110977 32 1 0 4.003748 11.824642 6.106745 33 1 0 0.844307 12.582843 3.506489 34 1 0 0.887689 7.973293 5.328301 35 1 0 -2.218220 8.984036 4.144602 36 1 0 -2.741316 7.034789 8.943265 37 1 0 -1.030680 6.769364 10.472579 38 1 0 0.629695 5.753688 11.972244 39 1 0 3.208993 4.995767 8.609612 40 1 0 1.523706 5.995564 7.101587 41 1 0 1.953389 8.674122 2.422322 42 1 0 0.461375 10.836809 -0.969403 43 1 0 -1.567940 11.493117 0.376383 44 1 0 -0.937023 11.084287 4.843198 45 1 0 -0.255417 10.099997 6.150260 46 1 0 -0.503737 6.500889 3.622120 47 1 0 -2.279130 6.526278 3.624479 48 1 0 -1.383839 7.439729 2.399414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924836 0.000000 3 F 8.711756 5.418560 0.000000 4 O 4.634471 4.240855 4.793151 0.000000 5 N 5.455419 3.887896 5.593034 2.841241 0.000000 6 N 5.937636 5.188017 6.194811 3.084690 1.348584 7 N 7.642106 5.333428 5.623698 4.483703 2.190259 8 N 2.553731 5.254700 7.397753 2.748122 4.357074 9 N 9.342603 12.672675 13.128236 8.994921 10.121423 10 C 7.220324 5.849153 6.162087 4.056178 2.080571 11 C 6.608924 4.025358 5.227556 3.795984 1.344321 12 C 4.099127 3.012968 5.823274 2.419340 1.444899 13 C 4.036627 2.881288 4.878574 1.402869 2.494554 14 C 2.844838 2.998559 5.876446 2.437098 3.841848 15 C 3.701704 3.797236 5.597857 2.959058 5.049091 16 C 1.734655 4.223781 7.156834 2.926800 4.259693 17 C 1.713072 6.337192 9.518001 4.969312 5.922123 18 C 2.540932 6.344054 8.766173 4.061107 5.325324 19 C 8.183311 11.556758 12.226744 7.959034 9.123831 20 C 3.979875 7.623948 9.460880 4.735166 6.025199 21 C 4.695100 8.713809 10.817383 6.059293 7.021799 22 C 6.069224 9.936792 11.611484 6.944558 7.924447 23 C 6.759329 10.201044 11.189736 6.746194 7.961001 24 C 6.292885 9.293345 9.884676 5.588161 7.097224 25 C 4.978111 7.976256 8.949473 4.450479 6.079825 26 C 5.265655 2.372180 3.623928 2.357888 3.012274 27 C 6.421069 3.621503 2.346558 2.648670 3.653293 28 C 7.591024 4.075349 1.343212 4.033669 4.670327 29 C 7.839899 3.615062 2.350964 4.946346 5.145720 30 C 6.928699 2.342392 3.607809 4.796446 4.710107 31 C 5.608859 1.352486 4.066299 3.684935 3.680613 32 H 8.004535 6.924391 6.809092 4.781653 3.122685 33 H 6.794926 3.419007 5.024953 4.283474 2.134735 34 H 4.094562 4.773818 5.739379 0.977768 3.231579 35 H 2.845582 2.282314 6.229233 3.355311 4.110591 36 H 2.447792 7.250136 10.597959 6.033457 6.849333 37 H 4.418474 8.726091 11.349320 6.564042 7.280719 38 H 6.765789 10.799039 12.660527 7.966911 8.775291 39 H 7.118559 9.732106 9.721001 5.775078 7.419287 40 H 4.922564 7.356971 7.938928 3.599572 5.580326 41 H 6.556547 4.510644 2.588507 2.250178 3.767126 42 H 8.873462 4.502803 2.595766 5.990736 6.114703 43 H 7.371515 2.555142 4.507694 5.765884 5.441807 44 H 4.169046 2.315107 6.146134 3.359428 2.072711 45 H 3.509298 3.841227 6.764344 2.719533 2.042600 46 H 4.193237 4.640161 5.471000 2.623876 5.175474 47 H 3.445372 4.377719 6.573906 3.941006 5.953857 48 H 4.599349 3.456124 4.883275 3.361791 5.253680 6 7 8 9 10 6 N 0.000000 7 N 2.261163 0.000000 8 N 4.419716 6.407508 0.000000 9 N 9.124589 11.202456 7.628954 0.000000 10 C 1.320786 1.357206 5.711327 9.886999 0.000000 11 C 2.201558 1.321579 5.643412 11.286716 2.085278 12 C 2.431023 3.599996 3.357332 10.012435 3.469463 13 C 3.296776 4.404105 2.958059 9.992536 4.285752 14 C 4.605537 5.887480 2.476058 10.047118 5.721318 15 C 5.736551 6.919433 3.178172 10.376918 6.775457 16 C 4.704482 6.421740 1.304331 8.889378 5.974736 17 C 6.023198 8.037444 2.305106 7.755009 7.339877 18 C 5.221749 7.348503 1.377576 6.858478 6.526190 19 C 8.193020 10.330823 6.482986 1.162482 9.041864 20 C 5.597496 7.835060 2.461477 5.389802 6.817465 21 C 6.511357 8.765539 3.729569 4.828480 7.688231 22 C 7.227679 9.477775 4.874528 3.506283 8.294464 23 C 7.143296 9.348793 5.086404 2.591257 8.113577 24 C 6.318196 8.479441 4.250221 3.510910 7.289030 25 C 5.492450 7.683410 2.870004 4.832544 6.599653 26 C 4.026103 4.360633 4.415592 11.326120 4.651852 27 C 4.398745 4.461668 5.172381 11.492548 4.771787 28 C 5.484139 5.037669 6.522190 12.805782 5.619813 29 C 6.176960 5.500561 7.197492 13.896280 6.296693 30 C 5.918327 5.414705 6.678735 13.768697 6.205857 31 C 4.911685 4.864909 5.353219 12.549822 5.433309 32 H 2.100040 2.150078 6.330683 9.580486 1.081885 33 H 3.230307 2.148911 6.139021 12.235194 3.145390 34 H 3.247291 5.021622 1.895473 8.148364 4.382536 35 H 5.080846 6.123603 3.319237 10.940070 6.136764 36 H 6.895483 8.931956 3.349024 7.710357 8.197362 37 H 6.887715 9.098888 4.069450 5.631733 8.091068 38 H 8.060421 10.292212 5.832550 3.487199 9.096174 39 H 6.573087 8.616780 4.890790 3.495821 7.420127 40 H 5.081559 7.163463 2.524845 5.647591 6.164224 41 H 4.188500 4.526222 4.915352 10.684690 4.573153 42 H 7.124673 6.226398 8.271139 14.897873 7.122150 43 H 6.715598 6.089339 7.440664 14.681954 6.976958 44 H 3.257631 3.959035 4.072343 10.943633 4.116194 45 H 2.515941 4.186453 2.746383 9.186053 3.746431 46 H 5.638322 6.949752 2.997152 9.654604 6.660303 47 H 6.634706 7.909882 3.480778 10.566379 7.736436 48 H 6.082095 6.927487 4.182964 11.337950 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.521470 0.000000 13 C 3.373443 1.552243 0.000000 14 C 4.784028 2.541022 1.563423 0.000000 15 C 5.876646 3.913955 2.559783 1.532955 0.000000 16 C 5.442270 2.965636 2.517826 1.503226 2.479276 17 C 7.212284 4.788399 4.812401 3.911812 4.665664 18 C 6.657089 4.373749 4.259797 3.667809 4.347809 19 C 10.327737 8.936597 8.908493 8.915184 9.273331 20 C 7.361196 5.346356 5.269006 4.930486 5.483786 21 C 8.353670 6.390331 6.514659 6.141135 6.771392 22 C 9.225128 7.465387 7.579151 7.339433 7.890087 23 C 9.215439 7.650520 7.610469 7.538703 7.942949 24 C 8.325631 6.805348 6.579173 6.596460 6.885294 25 C 7.355602 5.610400 5.325216 5.234955 5.573592 26 C 3.293236 2.514390 1.523278 2.534325 2.993223 27 C 3.708304 3.581070 2.532450 3.620703 3.663039 28 C 4.371162 4.721141 3.806515 4.767536 4.654805 29 C 4.681283 5.081254 4.350481 5.121900 5.091422 30 C 4.353632 4.393316 3.847945 4.419302 4.629877 31 C 3.663714 3.109376 2.561574 3.122018 3.608667 32 H 3.130232 4.456142 5.211940 6.625665 7.627275 33 H 1.081157 2.856546 3.576069 4.856651 5.894584 34 H 4.381997 2.657491 1.921547 2.471019 3.068618 35 H 4.899772 2.733862 2.167328 1.093592 2.154223 36 H 8.135767 5.749052 5.872744 4.948058 5.663446 37 H 8.605638 6.548622 6.808723 6.306006 7.044434 38 H 10.065178 8.327899 8.541549 8.269794 8.867283 39 H 8.567694 7.259753 6.919549 7.073442 7.230619 40 H 6.803093 5.122560 4.608081 4.612477 4.804897 41 H 3.997489 3.821941 2.724733 3.861844 3.817756 42 H 5.513759 6.129147 5.434336 6.172799 6.055576 43 H 5.004277 5.074847 4.697354 5.094071 5.341647 44 H 2.723683 1.091179 2.188893 2.811887 4.221763 45 H 3.301200 1.091343 2.176198 2.730686 4.175144 46 H 6.058603 4.220384 2.782489 2.168398 1.092500 47 H 6.829702 4.706726 3.511070 2.170398 1.092969 48 H 5.856279 4.235924 2.827483 2.173313 1.092718 16 17 18 19 20 16 C 0.000000 17 C 2.430461 0.000000 18 C 2.227646 1.371022 0.000000 19 C 7.735678 6.606850 5.696000 0.000000 20 C 3.594887 2.534187 1.468745 4.227335 0.000000 21 C 4.718352 3.026283 2.500999 3.715973 1.402302 22 C 5.974771 4.403499 3.772089 2.451048 2.423379 23 C 6.323234 5.202948 4.267224 1.428783 2.798552 24 C 5.542733 4.941408 3.762578 2.451150 2.423787 25 C 4.159814 3.761440 2.485368 3.716667 1.401688 26 C 3.859739 6.241159 5.745467 10.270596 6.749205 27 C 4.867253 7.228932 6.540540 10.501758 7.353143 28 C 6.121809 8.522013 7.893601 11.836036 8.733127 29 C 6.573260 8.984666 8.542576 12.887355 9.532956 30 C 5.868846 8.216721 7.956357 12.709094 9.082595 31 C 4.527281 6.855112 6.604055 11.469450 7.754537 32 H 6.759424 7.937755 7.035918 8.830045 7.115422 33 H 5.720622 7.626596 7.205962 11.246314 8.059001 34 H 2.419201 4.164884 3.146904 7.083854 3.758443 35 H 2.118960 4.262083 4.329637 9.795109 5.698272 36 H 3.489293 1.080612 2.214889 6.602738 2.938626 37 H 4.823346 2.738834 2.727502 4.581792 2.162398 38 H 6.861785 5.066819 4.646029 2.673814 3.406724 39 H 6.185612 5.880530 4.632228 2.674358 3.407232 40 H 3.782968 4.032323 2.686208 4.591095 2.151745 41 H 4.883974 7.123572 6.260143 9.736429 6.886120 42 H 7.637715 10.051577 9.619308 13.904860 10.603552 43 H 6.515008 8.779848 8.660161 13.604533 9.861052 44 H 3.381052 5.144424 4.999894 9.852225 6.112568 45 H 2.553087 3.926757 3.525040 8.096638 4.461323 46 H 2.764000 4.787906 4.188832 8.587507 5.091157 47 H 2.689682 4.475116 4.400037 9.453679 5.592928 48 H 3.434220 5.700394 5.403286 10.250169 6.530147 21 22 23 24 25 21 C 0.000000 22 C 1.384712 0.000000 23 C 2.410234 1.401882 0.000000 24 C 2.789456 2.427323 1.400995 0.000000 25 C 2.414750 2.789134 2.410101 1.385698 0.000000 26 C 8.022023 9.060967 9.012470 7.904115 6.695548 27 C 8.685449 9.590854 9.342386 8.120125 7.037552 28 C 10.068406 10.973869 10.701069 9.457180 8.399360 29 C 10.831603 11.836550 11.690096 10.501187 9.362244 30 C 10.315586 11.420472 11.437043 10.343029 9.115098 31 C 8.961946 10.090828 10.168940 9.127302 7.867411 32 H 7.894314 8.331594 8.045309 7.275538 6.779578 33 H 9.078723 10.035475 10.083667 9.177040 8.126493 34 H 5.090743 5.985102 5.830316 4.712990 3.518299 35 H 6.796893 8.066432 8.395836 7.541491 6.167489 36 H 2.929639 4.249490 5.271069 5.284883 4.288480 37 H 1.085048 2.132957 3.388586 3.874277 3.403021 38 H 2.146798 1.084583 2.158723 3.409631 3.873689 39 H 3.874152 3.409892 2.158007 1.084704 2.148009 40 H 3.396632 3.873363 3.393713 2.142634 1.084255 41 H 8.236459 9.027338 8.647447 7.372701 6.391224 42 H 11.909045 12.902911 12.727562 11.518141 10.401235 43 H 11.047481 12.204450 12.304028 11.256045 9.995617 44 H 7.076835 8.230028 8.537422 7.760820 6.528987 45 H 5.403103 6.498799 6.791632 6.071905 4.885215 46 H 6.445142 7.435986 7.319638 6.166616 4.934139 47 H 6.786246 7.946797 8.107745 7.147549 5.833261 48 H 7.833059 8.938566 8.942239 7.832890 6.549133 26 27 28 29 30 26 C 0.000000 27 C 1.395105 0.000000 28 C 2.408458 1.385947 0.000000 29 C 2.827320 2.429410 1.385677 0.000000 30 C 2.444314 2.786292 2.381889 1.390819 0.000000 31 C 1.396020 2.380374 2.723122 2.395777 1.385064 32 H 5.623267 5.605671 6.426662 7.193441 7.208013 33 H 3.133770 3.644808 4.052562 4.052278 3.587958 34 H 3.193983 3.611346 4.995829 5.876916 5.632206 35 H 2.763850 4.042860 5.000238 5.056468 4.102095 36 H 7.296409 8.305688 9.593730 10.026333 9.214221 37 H 8.327430 9.132224 10.502091 11.151522 10.510939 38 H 10.039768 10.615359 12.000438 12.833528 12.371212 39 H 8.125617 8.156332 9.438986 10.575533 10.559540 40 H 5.875797 6.100760 7.440257 8.452539 8.297683 41 H 2.147201 1.082852 2.147817 3.404905 3.869054 42 H 3.911261 3.405964 2.148370 1.084134 2.164060 43 H 3.411655 3.870173 3.379727 2.164059 1.084408 44 H 2.740909 3.988769 4.926706 4.983860 4.050421 45 H 3.459654 4.485675 5.710307 6.134576 5.431138 46 H 3.317887 3.650422 4.730279 5.433468 5.214718 47 H 4.003140 4.725372 5.637104 5.955768 5.398823 48 H 2.661689 3.191554 3.926671 4.230782 3.838819 31 32 33 34 35 31 C 0.000000 32 H 6.472615 0.000000 33 H 3.091946 4.161522 0.000000 34 H 4.431163 5.014847 4.956696 0.000000 35 H 2.829964 7.115612 4.768404 3.474107 0.000000 36 H 7.854638 8.745538 8.555473 5.207536 5.205801 37 H 9.133899 8.364317 9.264908 5.620781 6.808694 38 H 11.025578 9.090918 10.878990 7.009649 8.934078 39 H 9.421393 7.316387 9.444434 5.002110 8.080671 40 H 7.109461 6.412368 7.535155 2.731386 5.628209 41 H 3.369085 5.263527 4.205186 3.173577 4.523783 42 H 3.389639 7.974715 4.819635 6.931273 6.063501 43 H 2.135879 7.999416 4.099268 6.552920 4.573600 44 H 2.806807 5.153241 2.684324 3.639119 2.557451 45 H 4.104284 4.595300 3.789913 2.550526 3.020038 46 H 4.239899 7.404939 6.230631 2.648602 3.062426 47 H 4.420337 8.585387 6.815553 3.876288 2.512929 48 H 3.055860 7.873872 5.713307 3.744718 2.475229 36 37 38 39 40 36 H 0.000000 37 H 2.309877 0.000000 38 H 4.709528 2.457120 0.000000 39 H 6.298819 4.958943 4.305173 0.000000 40 H 4.760481 4.299679 4.957929 2.472635 0.000000 41 H 8.200632 8.794282 10.073833 7.306804 5.408772 42 H 11.089345 12.234757 13.905131 11.550961 9.471382 43 H 9.728564 11.159554 13.123819 11.524786 9.220071 44 H 6.038581 7.093467 9.038429 8.273174 6.086921 45 H 4.834881 5.511497 7.319107 6.641063 4.573475 46 H 5.797102 6.875939 8.459760 6.397252 4.058641 47 H 5.362992 6.965213 8.873745 7.570569 5.180106 48 H 6.695424 8.108643 9.926536 8.101457 5.714005 41 42 43 44 45 41 H 0.000000 42 H 4.290352 0.000000 43 H 4.953014 2.521903 0.000000 44 H 4.474820 5.983568 4.529639 0.000000 45 H 4.561739 7.193488 6.082857 1.772519 0.000000 46 H 3.492839 6.388562 6.048939 4.763014 4.405307 47 H 4.896185 6.869847 5.977073 4.905301 4.821458 48 H 3.558277 5.127757 4.533928 4.410729 4.734893 46 47 48 46 H 0.000000 47 H 1.775576 0.000000 48 H 1.775108 1.771079 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302067 0.0727287 0.0656959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0878169463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.003034 0.004517 -0.006552 Rot= 1.000000 -0.000198 0.000068 0.000133 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2854 2394. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75142301 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000104319 -0.000012212 0.000043426 2 9 -0.000047349 0.000139411 0.000038281 3 9 -0.000089469 0.000032429 0.000046555 4 8 -0.000064259 0.000162783 -0.000161110 5 7 -0.000177404 -0.000272572 -0.000004089 6 7 0.000000366 0.000210625 -0.000147348 7 7 -0.000135568 -0.000050846 0.000200129 8 7 -0.000080826 -0.000208030 0.000148521 9 7 0.000085383 -0.000074508 -0.000182312 10 6 0.000368474 -0.000031774 0.000026903 11 6 -0.000031146 0.000131934 -0.000098031 12 6 0.000029802 0.000203028 0.000033314 13 6 0.000215543 -0.000195960 0.000136230 14 6 0.000022208 -0.000046557 0.000096097 15 6 -0.000067861 -0.000003082 -0.000007083 16 6 -0.000187519 -0.000003607 -0.000029946 17 6 -0.000029150 -0.000044811 0.000117132 18 6 -0.000079050 0.000083295 -0.000035795 19 6 -0.000228341 0.000157563 0.000349319 20 6 -0.000031276 0.000019622 -0.000007547 21 6 0.000025790 -0.000030125 0.000111801 22 6 -0.000132695 0.000051366 0.000032767 23 6 0.000212070 -0.000111073 -0.000216595 24 6 -0.000086783 0.000045996 -0.000073641 25 6 0.000117808 -0.000046257 -0.000047252 26 6 0.000072766 0.000054475 -0.000048176 27 6 -0.000013372 0.000010036 0.000049435 28 6 0.000136830 -0.000048339 -0.000150834 29 6 -0.000033737 0.000036971 0.000041383 30 6 -0.000011395 0.000003951 0.000034986 31 6 0.000078180 -0.000101698 -0.000123861 32 1 0.000019452 0.000002891 0.000020394 33 1 0.000001824 -0.000035763 -0.000017199 34 1 0.000059716 0.000061619 -0.000156910 35 1 0.000030977 -0.000091473 0.000001101 36 1 -0.000018511 -0.000006941 0.000014543 37 1 0.000005758 -0.000009209 0.000020638 38 1 -0.000017697 -0.000001130 0.000021330 39 1 0.000024592 -0.000011517 -0.000027719 40 1 0.000011152 -0.000009103 0.000003513 41 1 -0.000016293 0.000002761 0.000026800 42 1 0.000014613 -0.000005494 -0.000005291 43 1 -0.000009194 0.000000469 0.000007737 44 1 -0.000037729 -0.000000264 -0.000042343 45 1 -0.000057753 0.000033232 -0.000022321 46 1 0.000014669 0.000007660 0.000005921 47 1 0.000028026 0.000019870 0.000006012 48 1 0.000004061 -0.000019639 -0.000028866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368474 RMS 0.000097824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519882 RMS 0.000091795 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= -2.72D-05 DEPred=-3.06D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 3.5676D-01 1.3736D-01 Trust test= 8.88D-01 RLast= 4.58D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00331 0.00600 0.00716 0.00778 Eigenvalues --- 0.01095 0.01177 0.01307 0.01491 0.01645 Eigenvalues --- 0.01712 0.01752 0.01801 0.01958 0.02007 Eigenvalues --- 0.02080 0.02082 0.02141 0.02148 0.02172 Eigenvalues --- 0.02179 0.02183 0.02186 0.02211 0.02213 Eigenvalues --- 0.02219 0.02234 0.02238 0.02252 0.02253 Eigenvalues --- 0.02267 0.02270 0.02283 0.02382 0.02463 Eigenvalues --- 0.02503 0.02531 0.03223 0.04214 0.04511 Eigenvalues --- 0.05041 0.05398 0.05549 0.05626 0.05633 Eigenvalues --- 0.05908 0.06834 0.07318 0.09582 0.12713 Eigenvalues --- 0.15628 0.15867 0.15992 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16046 0.16158 0.16744 Eigenvalues --- 0.18006 0.18763 0.20704 0.21883 0.21976 Eigenvalues --- 0.22360 0.22833 0.23243 0.23532 0.23616 Eigenvalues --- 0.23820 0.24093 0.24542 0.24910 0.24976 Eigenvalues --- 0.24990 0.24999 0.24999 0.25157 0.25400 Eigenvalues --- 0.26191 0.27399 0.28856 0.29189 0.29569 Eigenvalues --- 0.30584 0.31610 0.33485 0.34386 0.34453 Eigenvalues --- 0.34512 0.34576 0.34606 0.34735 0.35328 Eigenvalues --- 0.35419 0.35424 0.35452 0.35481 0.35500 Eigenvalues --- 0.35640 0.35787 0.35856 0.35878 0.35971 Eigenvalues --- 0.37605 0.38755 0.41008 0.41715 0.42452 Eigenvalues --- 0.42987 0.43133 0.44620 0.45503 0.46232 Eigenvalues --- 0.46731 0.46763 0.46999 0.47086 0.47605 Eigenvalues --- 0.47749 0.48115 0.48335 0.49521 0.52235 Eigenvalues --- 0.52438 0.53828 0.54418 0.56714 0.59586 Eigenvalues --- 0.63391 0.64446 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.58224471D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71696 0.12264 2.89876 -0.87348 -0.60787 RFO-DIIS coefs: -0.45625 -0.80077 Iteration 1 RMS(Cart)= 0.00615999 RMS(Int)= 0.00001656 Iteration 2 RMS(Cart)= 0.00001878 RMS(Int)= 0.00000887 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27802 0.00004 0.00037 -0.00068 -0.00031 3.27771 R2 3.23724 -0.00002 -0.00014 0.00034 0.00020 3.23744 R3 2.55583 0.00010 -0.00011 0.00036 0.00024 2.55607 R4 2.53830 -0.00011 0.00011 -0.00058 -0.00047 2.53783 R5 2.65104 -0.00019 0.00007 -0.00100 -0.00093 2.65011 R6 1.84771 -0.00018 -0.00020 0.00031 0.00011 1.84783 R7 2.54845 0.00009 0.00016 -0.00013 0.00003 2.54849 R8 2.54040 0.00008 -0.00010 0.00020 0.00010 2.54050 R9 2.73046 0.00001 0.00030 -0.00092 -0.00062 2.72984 R10 2.49592 0.00005 -0.00003 0.00010 0.00007 2.49599 R11 2.56475 -0.00004 0.00012 -0.00024 -0.00013 2.56462 R12 2.49742 0.00009 0.00024 -0.00043 -0.00019 2.49724 R13 2.46483 0.00009 -0.00002 0.00012 0.00011 2.46494 R14 2.60324 0.00005 0.00015 -0.00018 -0.00004 2.60321 R15 2.19677 -0.00002 0.00010 -0.00023 -0.00013 2.19665 R16 2.04447 0.00003 0.00005 -0.00000 0.00004 2.04451 R17 2.04309 -0.00000 -0.00005 0.00012 0.00007 2.04316 R18 2.93331 0.00012 0.00027 -0.00054 -0.00028 2.93304 R19 2.06203 0.00004 -0.00015 0.00024 0.00009 2.06212 R20 2.06234 -0.00002 -0.00015 0.00031 0.00016 2.06250 R21 2.95444 0.00044 0.00033 -0.00101 -0.00067 2.95377 R22 2.87858 0.00012 0.00009 -0.00011 -0.00001 2.87857 R23 2.89686 0.00001 -0.00006 -0.00005 -0.00010 2.89676 R24 2.84069 0.00032 0.00025 -0.00014 0.00010 2.84079 R25 2.06659 -0.00008 -0.00016 0.00029 0.00013 2.06672 R26 2.06452 0.00001 0.00002 -0.00001 0.00001 2.06453 R27 2.06541 -0.00003 -0.00010 0.00011 0.00001 2.06542 R28 2.06494 0.00002 0.00005 0.00002 0.00007 2.06501 R29 2.59086 -0.00005 -0.00002 -0.00003 -0.00006 2.59079 R30 2.04206 0.00002 0.00005 -0.00005 0.00000 2.04206 R31 2.77553 -0.00001 0.00002 -0.00011 -0.00009 2.77543 R32 2.70001 -0.00003 -0.00024 0.00037 0.00014 2.70015 R33 2.64997 0.00009 0.00023 -0.00032 -0.00010 2.64987 R34 2.64881 0.00009 0.00032 -0.00044 -0.00012 2.64868 R35 2.61673 -0.00010 -0.00008 -0.00006 -0.00014 2.61659 R36 2.05044 0.00000 -0.00005 0.00011 0.00006 2.05051 R37 2.64917 0.00011 0.00027 -0.00032 -0.00005 2.64913 R38 2.04957 0.00002 0.00001 0.00004 0.00005 2.04962 R39 2.64750 0.00006 0.00018 -0.00025 -0.00006 2.64743 R40 2.61859 -0.00008 -0.00011 0.00005 -0.00006 2.61853 R41 2.04979 0.00004 0.00004 0.00001 0.00005 2.04984 R42 2.04895 -0.00000 -0.00001 0.00005 0.00004 2.04898 R43 2.63637 -0.00000 0.00012 -0.00024 -0.00012 2.63624 R44 2.63809 0.00004 -0.00006 0.00011 0.00006 2.63815 R45 2.61906 0.00008 0.00003 0.00010 0.00012 2.61918 R46 2.04629 -0.00000 0.00002 -0.00002 0.00000 2.04630 R47 2.61855 0.00001 0.00011 -0.00011 -0.00001 2.61855 R48 2.62827 -0.00001 -0.00009 0.00016 0.00007 2.62833 R49 2.04872 0.00001 0.00004 -0.00006 -0.00002 2.04870 R50 2.61739 -0.00004 0.00005 -0.00017 -0.00012 2.61728 R51 2.04923 0.00000 -0.00002 0.00005 0.00003 2.04927 A1 1.56465 0.00017 0.00013 0.00011 0.00024 1.56490 A2 1.85464 0.00006 -0.00061 -0.00123 -0.00185 1.85279 A3 1.91425 -0.00015 -0.00015 -0.00022 -0.00038 1.91387 A4 2.11074 0.00016 -0.00027 0.00097 0.00069 2.11143 A5 2.25748 -0.00001 0.00041 -0.00066 -0.00026 2.25722 A6 1.78740 0.00023 0.00037 0.00028 0.00066 1.78806 A7 1.78422 0.00018 0.00024 0.00040 0.00064 1.78486 A8 1.95994 0.00007 -0.00012 0.00032 0.00020 1.96014 A9 2.01058 -0.00022 -0.00041 -0.00040 -0.00080 2.00978 A10 2.12139 0.00011 0.00020 0.00020 0.00040 2.12178 A11 2.15119 0.00012 0.00020 0.00019 0.00039 2.15159 A12 1.92831 -0.00003 -0.00005 -0.00006 -0.00013 1.92819 A13 2.14586 -0.00000 -0.00018 0.00012 -0.00007 2.14579 A14 2.20895 0.00003 0.00027 -0.00005 0.00020 2.20915 A15 1.96567 0.00003 -0.00033 0.00007 -0.00026 1.96541 A16 1.89943 -0.00001 0.00041 -0.00028 0.00013 1.89956 A17 1.85803 0.00002 0.00002 0.00040 0.00042 1.85845 A18 1.93009 -0.00003 0.00022 -0.00077 -0.00055 1.92954 A19 1.91251 -0.00001 -0.00001 0.00021 0.00020 1.91271 A20 1.89563 -0.00001 -0.00033 0.00043 0.00010 1.89574 A21 1.91648 0.00008 0.00019 0.00029 0.00047 1.91695 A22 1.92638 0.00013 -0.00026 -0.00060 -0.00088 1.92550 A23 1.87280 -0.00016 -0.00020 0.00026 0.00006 1.87287 A24 1.90739 -0.00003 0.00010 -0.00014 -0.00004 1.90735 A25 1.91422 -0.00006 -0.00010 0.00020 0.00011 1.91433 A26 1.92637 0.00004 0.00029 -0.00000 0.00029 1.92666 A27 1.94638 -0.00015 -0.00025 -0.00034 -0.00061 1.94576 A28 1.92618 0.00052 0.00011 -0.00105 -0.00096 1.92522 A29 1.88508 -0.00013 0.00031 -0.00005 0.00028 1.88535 A30 1.91084 -0.00021 0.00053 -0.00044 0.00006 1.91090 A31 1.90342 0.00011 -0.00026 0.00079 0.00052 1.90394 A32 1.89083 -0.00014 -0.00040 0.00117 0.00078 1.89161 A33 1.92395 -0.00003 0.00015 -0.00085 -0.00070 1.92324 A34 1.92622 -0.00002 -0.00022 0.00061 0.00039 1.92662 A35 1.93052 0.00005 0.00001 0.00010 0.00010 1.93062 A36 1.89667 0.00001 0.00004 0.00011 0.00015 1.89682 A37 1.89626 -0.00001 0.00016 -0.00031 -0.00016 1.89609 A38 1.88936 -0.00001 -0.00010 0.00034 0.00023 1.88959 A39 1.98260 -0.00020 -0.00008 -0.00013 -0.00025 1.98235 A40 2.14310 -0.00015 -0.00050 0.00154 0.00099 2.14410 A41 2.15717 0.00034 0.00073 -0.00139 -0.00071 2.15646 A42 1.92790 -0.00012 -0.00015 -0.00006 -0.00021 1.92769 A43 2.10634 0.00006 0.00012 0.00003 0.00015 2.10649 A44 2.24869 0.00007 0.00004 0.00002 0.00006 2.24875 A45 1.98959 0.00008 0.00026 -0.00024 0.00001 1.98960 A46 2.08888 -0.00006 -0.00009 0.00010 0.00001 2.08889 A47 2.20464 -0.00003 -0.00016 0.00015 -0.00001 2.20463 A48 2.11462 0.00001 -0.00006 -0.00007 -0.00013 2.11449 A49 2.09338 -0.00005 -0.00012 0.00024 0.00012 2.09350 A50 2.07519 0.00004 0.00018 -0.00016 0.00001 2.07520 A51 2.10846 -0.00001 -0.00011 0.00016 0.00004 2.10850 A52 2.09843 0.00003 0.00019 -0.00030 -0.00011 2.09832 A53 2.07615 -0.00002 -0.00007 0.00014 0.00006 2.07621 A54 2.09004 -0.00002 -0.00017 0.00025 0.00008 2.09012 A55 2.09946 -0.00000 -0.00017 0.00034 0.00017 2.09963 A56 2.09365 0.00003 0.00034 -0.00060 -0.00025 2.09340 A57 2.09381 -0.00010 -0.00018 0.00003 -0.00015 2.09365 A58 2.09503 0.00007 -0.00020 0.00059 0.00039 2.09542 A59 2.09434 0.00003 0.00038 -0.00062 -0.00024 2.09410 A60 2.08973 -0.00000 -0.00028 0.00053 0.00025 2.08998 A61 2.09362 0.00002 0.00034 -0.00061 -0.00027 2.09335 A62 2.09983 -0.00001 -0.00006 0.00008 0.00002 2.09985 A63 2.10858 -0.00003 0.00001 -0.00016 -0.00015 2.10843 A64 2.08299 0.00003 0.00012 -0.00007 0.00005 2.08304 A65 2.09158 -0.00000 -0.00013 0.00023 0.00010 2.09167 A66 2.10024 -0.00008 0.00017 -0.00025 -0.00009 2.10015 A67 2.14005 0.00011 0.00001 -0.00004 -0.00006 2.13999 A68 2.04279 -0.00003 -0.00012 0.00028 0.00015 2.04294 A69 2.09438 0.00002 0.00007 -0.00010 -0.00003 2.09435 A70 2.08711 -0.00004 0.00007 -0.00040 -0.00034 2.08677 A71 2.10169 0.00002 -0.00012 0.00050 0.00037 2.10206 A72 2.06965 0.00003 -0.00002 0.00023 0.00020 2.06985 A73 2.07633 0.00001 0.00009 -0.00016 -0.00007 2.07626 A74 2.13721 -0.00004 -0.00006 -0.00007 -0.00013 2.13707 A75 2.06224 0.00002 0.00004 0.00010 0.00013 2.06237 A76 2.10124 -0.00002 0.00001 -0.00024 -0.00023 2.10102 A77 2.11970 0.00001 -0.00004 0.00014 0.00009 2.11979 A78 2.08263 0.00001 -0.00004 0.00001 -0.00003 2.08259 A79 2.11931 0.00001 -0.00004 0.00016 0.00012 2.11944 A80 2.08125 -0.00002 0.00008 -0.00017 -0.00009 2.08116 A81 2.08253 0.00006 -0.00007 0.00004 -0.00003 2.08249 A82 2.05354 -0.00008 -0.00005 0.00017 0.00011 2.05365 A83 2.14712 0.00002 0.00013 -0.00021 -0.00008 2.14704 A84 3.13635 0.00045 0.00148 0.01317 0.01465 3.15100 A85 3.14060 0.00009 0.00052 0.00421 0.00472 3.14532 D1 0.00113 0.00001 0.00007 0.00115 0.00122 0.00234 D2 3.11683 -0.00003 0.00035 0.00217 0.00250 3.11933 D3 0.00660 -0.00001 0.00010 -0.00094 -0.00085 0.00575 D4 -3.11303 0.00001 -0.00008 -0.00037 -0.00044 -3.11347 D5 1.27343 0.00007 -0.00057 0.00045 -0.00012 1.27332 D6 -0.83047 -0.00002 -0.00063 0.00082 0.00019 -0.83028 D7 -2.93025 -0.00004 -0.00070 0.00101 0.00031 -2.92994 D8 0.00329 -0.00002 0.00004 -0.00055 -0.00052 0.00277 D9 3.10783 0.00000 -0.00090 0.00170 0.00083 3.10866 D10 -0.00369 -0.00002 -0.00027 -0.00017 -0.00044 -0.00413 D11 -3.13372 -0.00000 0.00059 -0.00170 -0.00112 -3.13485 D12 -3.10419 -0.00005 0.00072 -0.00270 -0.00196 -3.10615 D13 0.04897 -0.00003 0.00158 -0.00424 -0.00265 0.04632 D14 -1.56953 0.00000 -0.00080 0.00078 -0.00001 -1.56955 D15 2.56696 0.00002 -0.00114 0.00192 0.00077 2.56773 D16 0.52678 0.00002 -0.00099 0.00135 0.00036 0.52714 D17 1.52694 0.00003 -0.00190 0.00353 0.00163 1.52858 D18 -0.61975 0.00005 -0.00225 0.00468 0.00242 -0.61733 D19 -2.65993 0.00005 -0.00210 0.00410 0.00201 -2.65792 D20 -0.00195 0.00006 0.00022 0.00111 0.00134 -0.00061 D21 3.13305 -0.00001 -0.00017 -0.00018 -0.00036 3.13269 D22 -0.00016 -0.00007 -0.00038 -0.00121 -0.00160 -0.00175 D23 -3.13503 0.00000 0.00002 0.00011 0.00013 -3.13490 D24 0.00229 0.00005 0.00038 0.00078 0.00116 0.00345 D25 3.13180 0.00003 -0.00051 0.00239 0.00187 3.13368 D26 -0.00858 -0.00001 -0.00022 -0.00102 -0.00123 -0.00981 D27 -3.12404 0.00004 -0.00042 -0.00211 -0.00256 -3.12660 D28 0.01398 0.00001 0.00029 0.00028 0.00056 0.01454 D29 -3.14031 -0.00001 0.00008 0.00117 0.00125 -3.13907 D30 0.92376 -0.00010 0.00045 0.00117 0.00162 0.92538 D31 3.03912 0.00009 0.00027 0.00053 0.00080 3.03992 D32 -1.13014 0.00008 0.00064 0.00056 0.00120 -1.12894 D33 3.05322 -0.00011 0.00091 0.00030 0.00121 3.05442 D34 -1.11461 0.00008 0.00074 -0.00035 0.00039 -1.11422 D35 0.99932 0.00007 0.00110 -0.00031 0.00079 1.00011 D36 -1.14084 -0.00014 0.00063 0.00049 0.00112 -1.13972 D37 0.97452 0.00004 0.00046 -0.00016 0.00031 0.97482 D38 3.08845 0.00004 0.00082 -0.00012 0.00070 3.08915 D39 -1.05782 0.00010 0.00211 0.00123 0.00334 -1.05448 D40 1.07011 0.00009 0.00261 -0.00030 0.00233 1.07244 D41 3.13416 0.00014 0.00239 0.00050 0.00289 3.13705 D42 3.11603 -0.00006 0.00201 0.00133 0.00333 3.11936 D43 -1.03923 -0.00006 0.00251 -0.00019 0.00233 -1.03690 D44 1.02482 -0.00002 0.00229 0.00060 0.00288 1.02771 D45 1.00949 0.00000 0.00189 0.00117 0.00305 1.01254 D46 3.13742 0.00000 0.00238 -0.00035 0.00204 3.13946 D47 -1.08171 0.00005 0.00217 0.00044 0.00260 -1.07911 D48 -0.01502 0.00008 0.00036 -0.00152 -0.00115 -0.01617 D49 -3.14049 0.00009 -0.00020 -0.00070 -0.00090 -3.14140 D50 2.06593 0.00005 0.00041 -0.00091 -0.00049 2.06544 D51 -1.05954 0.00006 -0.00016 -0.00008 -0.00025 -1.05978 D52 -2.11481 -0.00000 0.00065 -0.00095 -0.00029 -2.11510 D53 1.04291 0.00001 0.00009 -0.00013 -0.00005 1.04286 D54 1.00615 0.00020 0.00075 -0.00244 -0.00169 1.00446 D55 3.10143 0.00019 0.00076 -0.00246 -0.00171 3.09972 D56 -1.09137 0.00020 0.00048 -0.00158 -0.00110 -1.09247 D57 -1.13061 -0.00021 0.00045 -0.00058 -0.00011 -1.13072 D58 0.96467 -0.00022 0.00047 -0.00060 -0.00013 0.96454 D59 3.05505 -0.00021 0.00019 0.00029 0.00048 3.05554 D60 3.08649 0.00001 0.00081 -0.00221 -0.00139 3.08510 D61 -1.10142 0.00000 0.00082 -0.00223 -0.00141 -1.10282 D62 0.98897 0.00002 0.00055 -0.00134 -0.00080 0.98817 D63 2.38189 -0.00003 0.00127 -0.00048 0.00079 2.38268 D64 -0.78819 -0.00008 0.00155 0.00067 0.00222 -0.78597 D65 -1.75252 -0.00001 0.00132 -0.00191 -0.00058 -1.75310 D66 1.36059 -0.00006 0.00160 -0.00076 0.00085 1.36144 D67 0.32137 -0.00008 0.00106 -0.00052 0.00054 0.32191 D68 -2.84871 -0.00013 0.00134 0.00063 0.00197 -2.84674 D69 -0.01286 -0.00000 -0.00023 0.00059 0.00036 -0.01250 D70 -3.14076 0.00003 -0.00000 -0.00037 -0.00037 -3.14114 D71 3.10448 -0.00001 -0.00005 -0.00004 -0.00009 3.10439 D72 -0.02343 0.00001 0.00018 -0.00100 -0.00082 -0.02425 D73 2.86491 0.00003 -0.00008 -0.00043 -0.00051 2.86440 D74 -0.27715 0.00001 -0.00008 -0.00016 -0.00024 -0.27739 D75 -0.29108 -0.00000 -0.00031 0.00057 0.00026 -0.29082 D76 2.85005 -0.00001 -0.00031 0.00084 0.00053 2.85059 D77 3.13123 -0.00001 -0.00005 0.00029 0.00023 3.13145 D78 -0.02928 -0.00001 0.00016 -0.00026 -0.00009 -0.02937 D79 -0.00991 -0.00000 -0.00005 0.00002 -0.00004 -0.00995 D80 3.11277 0.00000 0.00017 -0.00053 -0.00036 3.11241 D81 -3.13432 0.00001 0.00003 -0.00028 -0.00026 -3.13458 D82 -0.00149 0.00001 -0.00007 -0.00008 -0.00016 -0.00165 D83 0.00682 -0.00000 0.00002 -0.00002 0.00000 0.00683 D84 3.13966 -0.00000 -0.00008 0.00018 0.00010 3.13976 D85 0.00628 0.00000 0.00008 0.00000 0.00007 0.00635 D86 3.13824 0.00001 0.00013 -0.00023 -0.00010 3.13814 D87 -3.11664 -0.00000 -0.00015 0.00054 0.00039 -3.11624 D88 0.01532 -0.00000 -0.00010 0.00031 0.00022 0.01554 D89 3.13833 0.00000 0.00001 -0.00017 -0.00016 3.13817 D90 0.00054 -0.00000 -0.00006 -0.00002 -0.00007 0.00047 D91 0.00634 0.00000 -0.00004 0.00006 0.00001 0.00635 D92 -3.13145 -0.00000 -0.00011 0.00021 0.00010 -3.13135 D93 -3.14137 -0.00000 -0.00004 0.00017 0.00013 -3.14124 D94 0.00389 -0.00000 0.00008 -0.00011 -0.00003 0.00386 D95 -0.00359 0.00000 0.00002 0.00002 0.00004 -0.00355 D96 -3.14151 0.00000 0.00014 -0.00026 -0.00012 3.14156 D97 -0.00016 0.00000 -0.00001 0.00000 -0.00000 -0.00016 D98 -3.13295 0.00000 0.00010 -0.00020 -0.00010 -3.13305 D99 3.13775 -0.00000 -0.00013 0.00028 0.00015 3.13791 D100 0.00496 0.00000 -0.00002 0.00008 0.00006 0.00502 D101 -3.12585 -0.00000 -0.00017 0.00026 0.00008 -3.12578 D102 0.01577 0.00001 0.00009 -0.00045 -0.00036 0.01541 D103 0.00049 -0.00002 0.00037 -0.00052 -0.00016 0.00033 D104 -3.14107 -0.00001 0.00063 -0.00123 -0.00060 3.14152 D105 -0.01380 0.00006 0.00046 -0.00091 -0.00047 -0.01427 D106 3.12620 -0.00001 0.00004 -0.00011 -0.00008 3.12612 D107 -3.13977 0.00007 -0.00012 -0.00011 -0.00022 -3.14000 D108 0.00023 0.00000 -0.00053 0.00069 0.00016 0.00039 D109 3.14063 0.00001 -0.00011 0.00011 -0.00000 3.14063 D110 -0.00087 0.00002 -0.00000 0.00019 0.00018 -0.00068 D111 -0.00100 -0.00000 -0.00040 0.00083 0.00044 -0.00056 D112 3.14069 0.00001 -0.00029 0.00091 0.00063 3.14132 D113 -3.14101 0.00000 -0.00010 0.00009 -0.00001 -3.14102 D114 0.00059 -0.00000 0.00004 0.00007 0.00012 0.00072 D115 0.00049 -0.00000 -0.00021 0.00001 -0.00020 0.00029 D116 -3.14110 -0.00001 -0.00007 -0.00001 -0.00006 -3.14116 D117 0.00023 -0.00001 0.00005 0.00014 0.00019 0.00043 D118 -3.14057 -0.00002 0.00007 0.00019 0.00025 -3.14031 D119 -3.14137 -0.00000 -0.00011 0.00015 0.00005 -3.14131 D120 0.00102 -0.00001 -0.00009 0.00020 0.00012 0.00113 D121 3.13943 -0.00006 -0.00008 0.00028 0.00020 3.13962 D122 -0.00060 0.00001 0.00033 -0.00051 -0.00018 -0.00078 D123 -0.00294 -0.00005 -0.00010 0.00024 0.00014 -0.00280 D124 3.14022 0.00002 0.00031 -0.00055 -0.00024 3.13998 Item Value Threshold Converged? Maximum Force 0.000520 0.000002 NO RMS Force 0.000092 0.000001 NO Maximum Displacement 0.024104 0.000006 NO RMS Displacement 0.006166 0.000004 NO Predicted change in Energy=-2.969208D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978741 7.944840 6.681603 2 9 0 -1.996635 10.818691 2.805477 3 9 0 2.385821 9.371034 -0.033408 4 8 0 1.068270 8.409440 4.473641 5 7 0 1.118044 11.180141 5.103074 6 7 0 2.120382 10.900047 5.960740 7 7 0 2.715146 12.581426 4.571731 8 7 0 -0.495887 7.382709 6.482981 9 7 0 3.791134 4.266418 11.967168 10 6 0 3.051863 11.765196 5.602371 11 6 0 1.489833 12.178999 4.283684 12 6 0 -0.110408 10.420306 5.121534 13 6 0 -0.062623 9.185782 4.182031 14 6 0 -1.364342 8.341669 4.372247 15 6 0 -1.384102 7.123053 3.442535 16 6 0 -1.486504 7.885603 5.799459 17 6 0 -2.192844 7.253039 8.037609 18 6 0 -0.869701 7.025560 7.759841 19 6 0 2.996425 4.739769 11.263189 20 6 0 0.123174 6.443939 8.672522 21 6 0 -0.113921 6.373394 10.052782 22 6 0 0.822030 5.812745 10.905366 23 6 0 2.025752 5.315408 10.386798 24 6 0 2.277993 5.387395 9.010614 25 6 0 1.332315 5.947318 8.166664 26 6 0 0.064585 9.646394 2.735653 27 6 0 1.181106 9.290721 1.978676 28 6 0 1.298787 9.729257 0.669147 29 6 0 0.338175 10.521666 0.061358 30 6 0 -0.780532 10.883431 0.804388 31 6 0 -0.896333 10.445159 2.113105 32 1 0 4.006370 11.812328 6.109540 33 1 0 0.844477 12.579253 3.514080 34 1 0 0.881005 7.964543 5.324021 35 1 0 -2.219920 8.982259 4.140459 36 1 0 -2.742519 7.035923 8.942288 37 1 0 -1.030818 6.775865 10.470778 38 1 0 0.631495 5.765325 11.972055 39 1 0 3.209658 5.002381 8.610108 40 1 0 1.522502 5.996624 7.100337 41 1 0 1.951728 8.672085 2.421397 42 1 0 0.464185 10.845506 -0.965566 43 1 0 -1.565115 11.500897 0.381137 44 1 0 -0.936161 11.078822 4.847179 45 1 0 -0.255152 10.090673 6.151875 46 1 0 -0.504862 6.499258 3.619681 47 1 0 -2.280378 6.523238 3.620020 48 1 0 -1.384114 7.437481 2.395995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924216 0.000000 3 F 8.712286 5.418570 0.000000 4 O 4.633492 4.240390 4.793129 0.000000 5 N 5.453675 3.887264 5.591384 2.841733 0.000000 6 N 5.937503 5.187690 6.191780 3.085697 1.348601 7 N 7.640015 5.331769 5.623377 4.486344 2.190127 8 N 2.553430 5.251881 7.397365 2.745581 4.350794 9 N 9.343403 12.663615 13.116624 8.985075 10.102513 10 C 7.219975 5.848574 6.159353 4.058296 2.081163 11 C 6.606532 4.023803 5.227308 3.797811 1.344375 12 C 4.097448 3.013417 5.822848 2.419221 1.444571 13 C 4.036278 2.881267 4.878434 1.402377 2.493946 14 C 2.845502 2.998367 5.876488 2.435668 3.841000 15 C 3.702671 3.799840 5.598921 2.955013 5.047583 16 C 1.734490 4.222223 7.157077 2.925589 4.257065 17 C 1.713177 6.334634 9.517951 4.967293 5.915709 18 C 2.540811 6.340627 8.765523 4.058321 5.316962 19 C 8.183277 11.550621 12.224342 7.955013 9.107894 20 C 3.979741 7.619335 9.459422 4.731491 6.013512 21 C 4.694836 8.707969 10.815072 6.055566 7.008721 22 C 6.068926 9.930386 11.608774 6.940500 7.909687 23 C 6.759240 10.195202 11.187423 6.742050 7.945865 24 C 6.292700 9.288442 9.883083 5.583934 7.083097 25 C 4.978022 7.972108 8.948345 4.446368 6.067449 26 C 5.265704 2.372295 3.623763 2.357550 3.011120 27 C 6.421312 3.621648 2.346544 2.648440 3.651815 28 C 7.591509 4.075608 1.342964 4.033513 4.668773 29 C 7.840255 3.615211 2.350700 4.945986 5.143995 30 C 6.928859 2.342531 3.607637 4.796052 4.708644 31 C 5.608849 1.352616 4.066178 3.684555 3.679379 32 H 8.004779 6.923887 6.806020 4.784166 3.123309 33 H 6.791758 3.416667 5.025245 4.284645 2.134773 34 H 4.091583 4.771796 5.739750 0.977828 3.231884 35 H 2.847711 2.281341 6.227773 3.354300 4.110878 36 H 2.447984 7.247491 10.597912 6.031374 6.842372 37 H 4.418004 8.719753 11.346640 6.560518 7.268253 38 H 6.765572 10.792114 12.657407 7.962935 8.760129 39 H 7.118531 9.727728 9.719784 5.770958 7.405326 40 H 4.922608 7.354079 7.938657 3.595489 5.569695 41 H 6.556505 4.510544 2.589021 2.249708 3.765205 42 H 8.873939 4.503012 2.595318 5.990351 6.112929 43 H 7.371550 2.555198 4.507557 5.765450 5.440489 44 H 4.166424 2.315344 6.145912 3.358999 2.072560 45 H 3.507584 3.842025 6.763900 2.719276 2.042692 46 H 4.193465 4.641748 5.472495 2.617783 5.171552 47 H 3.447022 4.381200 6.575020 3.936988 5.952771 48 H 4.600726 3.460555 4.883957 3.357902 5.253245 6 7 8 9 10 6 N 0.000000 7 N 2.260558 0.000000 8 N 4.414665 6.402364 0.000000 9 N 9.103495 11.179874 7.626672 0.000000 10 C 1.320821 1.357139 5.706855 9.863511 0.000000 11 C 2.201324 1.321480 5.637764 11.266803 2.085690 12 C 2.431222 3.599511 3.350989 9.997753 3.469854 13 C 3.296668 4.404346 2.955193 9.982983 4.286113 14 C 4.605639 5.887067 2.475685 10.043377 5.721592 15 C 5.734846 6.919014 3.178154 10.373659 6.774376 16 C 4.703457 6.419652 1.304388 8.887778 5.973848 17 C 6.018137 8.030715 2.305070 7.756889 7.334637 18 C 5.214309 7.340492 1.377557 6.858414 6.519010 19 C 8.175111 10.312435 6.483191 1.162415 9.022448 20 C 5.585651 7.823269 2.461425 5.389826 6.805793 21 C 6.498270 8.751297 3.729356 4.832563 7.674626 22 C 7.212190 9.461176 4.874339 3.511998 8.278018 23 C 7.126509 9.331949 5.086470 2.591240 8.095889 24 C 6.302056 8.464565 4.250249 3.505338 7.272644 25 C 5.478748 7.671189 2.870097 4.828565 6.586361 26 C 4.024815 4.360168 4.413714 11.316015 4.650938 27 C 4.396476 4.461608 5.171226 11.481543 4.770107 28 C 5.481489 5.036973 6.521335 12.794518 5.617386 29 C 6.174313 5.498733 7.196246 13.885221 6.293909 30 C 5.916379 5.412561 6.677013 13.758366 6.203660 31 C 4.910375 4.863256 5.351147 12.540005 5.431917 32 H 2.100321 2.150262 6.327029 9.555045 1.081909 33 H 3.230141 2.148960 6.133109 12.216411 3.145822 34 H 3.249407 5.024501 1.891442 8.141031 4.385780 35 H 5.082278 6.123305 3.319377 10.937518 6.137884 36 H 6.889767 8.924151 3.349001 7.714187 8.191211 37 H 6.876000 9.084907 4.069021 5.638060 8.078557 38 H 8.044754 10.274513 5.832397 3.497151 9.079070 39 H 6.556534 8.602032 4.890981 3.485629 7.403179 40 H 5.069487 7.153731 2.525124 5.641484 6.152989 41 H 4.185596 4.526554 4.914242 10.673100 4.571240 42 H 7.121775 6.224299 8.270040 14.886524 7.118968 43 H 6.713857 6.086810 7.438765 14.671851 6.974784 44 H 3.257980 3.957996 4.065826 10.929337 4.116522 45 H 2.516899 4.186093 2.738732 9.171259 3.747309 46 H 5.633774 6.947490 2.996507 9.649958 6.656685 47 H 6.633410 7.909656 3.481329 10.565575 7.735673 48 H 6.080975 6.928053 4.182751 11.333410 6.977668 11 12 13 14 15 11 C 0.000000 12 C 2.521064 0.000000 13 C 3.373396 1.552096 0.000000 14 C 4.783227 2.540574 1.563069 0.000000 15 C 5.876192 3.913211 2.558909 1.532899 0.000000 16 C 5.439614 2.962759 2.516740 1.503281 2.479327 17 C 7.205494 4.782428 4.810283 3.912341 4.667512 18 C 6.648985 4.365947 4.256602 3.667779 4.348936 19 C 10.311423 8.924172 8.903236 8.914878 9.275327 20 C 7.349868 5.336250 5.264668 4.930157 5.485056 21 C 8.340238 6.379242 6.509830 6.140533 6.772793 22 C 9.209876 7.453306 7.573851 7.338755 7.891627 23 C 9.200222 7.638466 7.605277 7.538290 7.944651 24 C 8.312097 6.794086 6.574302 6.596120 6.886724 25 C 7.344126 5.600169 5.320790 5.234738 5.574825 26 C 3.292692 2.514358 1.523271 2.534281 2.994266 27 C 3.708170 3.580717 2.532320 3.620662 3.663600 28 C 4.370653 4.720925 3.806462 4.767663 4.656380 29 C 4.679862 5.081032 4.350306 5.121983 5.094032 30 C 4.351845 4.393324 3.847840 4.419390 4.632986 31 C 3.662158 3.109492 2.561553 3.122087 3.611328 32 H 3.130680 4.456651 5.212556 6.626327 7.626232 33 H 1.081193 2.856005 3.575561 4.855148 5.894218 34 H 4.383447 2.656063 1.919896 2.467728 3.062484 35 H 4.899176 2.735055 2.167275 1.093661 2.154609 36 H 8.128138 5.742841 5.870587 4.948698 5.665701 37 H 8.592303 6.537853 6.803929 6.305162 7.045676 38 H 10.049030 8.315582 8.536147 8.269099 8.868978 39 H 8.554507 7.248924 6.914950 7.073315 7.232129 40 H 6.793847 5.113807 4.604331 4.612546 4.805903 41 H 3.997488 3.820920 2.724211 3.861517 3.817065 42 H 5.512239 6.128927 5.434148 6.172922 6.058398 43 H 5.002239 5.074959 4.697237 5.094113 5.345133 44 H 2.722749 1.091229 2.188399 2.810855 4.221586 45 H 3.300941 1.091426 2.176277 2.730640 4.173946 46 H 6.056333 4.217319 2.780148 2.167842 1.092504 47 H 6.829537 4.706428 3.510475 2.170636 1.092973 48 H 5.857041 4.236524 2.827157 2.173365 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.430713 0.000000 18 C 2.227828 1.370988 0.000000 19 C 7.735972 6.606770 5.696071 0.000000 20 C 3.594989 2.534107 1.468697 4.227449 0.000000 21 C 4.718211 3.025991 2.500821 3.715921 1.402252 22 C 5.974642 4.403174 3.771896 2.450981 2.423303 23 C 6.323410 5.202850 4.267221 1.428856 2.798594 24 C 5.542923 4.941230 3.762446 2.451460 2.423600 25 C 4.160090 3.761424 2.485355 3.716975 1.401624 26 C 3.859168 6.239782 5.743181 10.265941 6.745781 27 C 4.867123 7.228164 6.539009 10.498035 7.350576 28 C 6.121847 8.521583 7.892418 11.832612 8.730945 29 C 6.572981 8.983905 8.540981 12.883231 9.530279 30 C 5.868229 8.215465 7.954209 12.704192 9.079279 31 C 4.526459 6.853489 6.601514 11.464252 7.750813 32 H 6.759215 7.933147 7.029418 8.809153 7.104061 33 H 5.717236 7.619462 7.197806 11.231077 8.048098 34 H 2.416066 4.161532 3.143228 7.081517 3.754864 35 H 2.119631 4.263651 4.330322 9.795012 5.698487 36 H 3.489541 1.080613 2.214889 6.602605 2.938608 37 H 4.822902 2.738305 2.727176 4.581734 2.162313 38 H 6.861664 5.066562 4.645916 2.673416 3.406733 39 H 6.186005 5.880497 4.632211 2.674560 3.407106 40 H 3.783469 4.032475 2.686315 4.591456 2.151738 41 H 4.883779 7.122711 6.258633 9.733026 6.883662 42 H 7.637525 10.051009 9.617898 13.900889 10.601076 43 H 6.514196 8.778377 8.657801 13.599248 9.857495 44 H 3.377331 5.137579 4.991688 9.839411 6.102260 45 H 2.550051 3.919542 3.515415 8.082726 4.449208 46 H 2.763514 4.789108 4.189394 8.589414 5.092022 47 H 2.690025 4.478322 4.402324 9.457455 5.595635 48 H 3.434366 5.702269 5.404178 10.251532 6.530990 21 22 23 24 25 21 C 0.000000 22 C 1.384640 0.000000 23 C 2.410207 1.401857 0.000000 24 C 2.789187 2.427104 1.400961 0.000000 25 C 2.414660 2.789084 2.410220 1.385667 0.000000 26 C 8.017779 9.056202 9.007977 7.900215 6.692248 27 C 8.682113 9.587025 9.338793 8.117097 7.035084 28 C 10.065296 10.970257 10.697817 9.454665 8.397437 29 C 10.827793 11.832183 11.686220 10.498229 9.359965 30 C 10.311043 11.415332 11.432440 10.339397 9.112214 31 C 8.957115 10.085429 10.164001 9.123210 7.864033 32 H 7.880860 8.314743 8.026690 7.258325 6.766141 33 H 9.065641 10.020840 10.069414 9.164589 8.115854 34 H 5.087516 5.982067 5.827527 4.710015 3.514754 35 H 6.796836 8.066179 8.395730 7.541398 6.167623 36 H 2.929449 4.249217 5.270976 5.284681 4.288465 37 H 1.085082 2.132958 3.388599 3.874036 3.402915 38 H 2.146858 1.084610 2.158569 3.409388 3.873665 39 H 3.873908 3.409643 2.157834 1.084731 2.148014 40 H 3.396582 3.873334 3.393839 2.142682 1.084276 41 H 8.233403 9.023844 8.644095 7.369764 6.388749 42 H 11.905377 12.898673 12.723861 11.515427 10.399208 43 H 11.042553 12.198890 12.299100 11.252212 9.992586 44 H 7.065086 8.217325 8.525095 7.749666 6.518995 45 H 5.390286 6.485110 6.777923 6.058881 4.873071 46 H 6.446198 7.437281 7.321160 6.167875 4.935069 47 H 6.789435 7.950220 8.111159 7.150343 5.835684 48 H 7.834033 8.939588 8.943339 7.833714 6.549824 26 27 28 29 30 26 C 0.000000 27 C 1.395040 0.000000 28 C 2.408437 1.386012 0.000000 29 C 2.827154 2.429376 1.385674 0.000000 30 C 2.444231 2.786342 2.382011 1.390853 0.000000 31 C 1.396049 2.380452 2.723248 2.395731 1.385003 32 H 5.622460 5.603986 6.424023 7.190408 7.205686 33 H 3.133025 3.644891 4.052471 4.051086 3.585931 34 H 3.192932 3.611114 4.995659 5.876152 5.630958 35 H 2.762882 4.041712 4.998931 5.054966 4.100690 36 H 7.294979 8.304868 9.593282 10.025567 9.212932 37 H 8.322981 9.128686 10.498646 11.147250 10.505895 38 H 10.034701 10.611226 11.996407 12.828621 12.365501 39 H 8.122042 8.153574 9.436824 10.573034 10.556402 40 H 5.873399 6.099101 7.439275 8.451382 8.296012 41 H 2.146938 1.082853 2.148098 3.405038 3.869110 42 H 3.911083 3.405862 2.148222 1.084124 2.164139 43 H 3.411575 3.870238 3.379880 2.164178 1.084424 44 H 2.740781 3.988537 4.926689 4.983817 4.050500 45 H 3.459797 4.485349 5.710136 6.134508 5.431400 46 H 3.318169 3.650706 4.731987 5.436188 5.217552 47 H 4.004380 4.725976 5.638851 5.958885 5.402648 48 H 2.663342 3.192023 3.928384 4.234265 3.843448 31 32 33 34 35 31 C 0.000000 32 H 6.471255 0.000000 33 H 3.089904 4.161989 0.000000 34 H 4.429714 5.019003 4.957093 0.000000 35 H 2.828802 7.117110 4.766681 3.471642 0.000000 36 H 7.852963 8.739909 8.547543 5.204240 5.207581 37 H 9.128664 8.352222 9.251578 5.617573 6.808457 38 H 11.019709 9.073318 10.863348 7.006795 8.933819 39 H 9.417751 7.298148 9.432527 4.999540 8.080687 40 H 7.107229 6.401070 7.526750 2.727549 5.628553 41 H 3.369019 5.261662 4.205464 3.173687 4.522613 42 H 3.389617 7.971132 4.818478 6.930555 6.061980 43 H 2.135782 7.997064 4.096867 6.551443 4.572177 44 H 2.806826 5.153659 2.683117 3.637059 2.557941 45 H 4.104685 4.596352 3.789483 2.548847 3.022365 46 H 4.241834 7.401306 6.228821 2.640543 3.062340 47 H 4.423555 8.584602 6.815517 3.869797 2.514219 48 H 3.060079 7.873184 5.714416 3.739238 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.309510 0.000000 38 H 4.709339 2.457296 0.000000 39 H 6.298734 4.958727 4.304846 0.000000 40 H 4.760601 4.299597 4.957926 2.472736 0.000000 41 H 8.199695 8.791119 10.070121 7.304058 5.406922 42 H 11.088798 12.230576 13.900298 11.548734 9.470506 43 H 9.727054 11.154024 13.117594 11.521507 9.218354 44 H 6.031408 7.081615 9.025223 8.262602 6.078691 45 H 4.827515 5.499321 7.305427 6.628614 4.562989 46 H 5.798729 6.876822 8.461213 6.398645 4.059287 47 H 5.366839 6.968366 8.877496 7.573274 5.181875 48 H 6.697795 8.109542 9.927725 8.102324 5.714483 41 42 43 44 45 41 H 0.000000 42 H 4.290462 0.000000 43 H 4.953082 2.522143 0.000000 44 H 4.474003 5.983595 4.529818 0.000000 45 H 4.560612 7.193413 6.083268 1.772694 0.000000 46 H 3.491689 6.391668 6.052165 4.760796 4.401435 47 H 4.895402 6.873298 5.981560 4.905730 4.820626 48 H 3.557068 5.131368 4.539137 4.412292 4.735042 46 47 48 46 H 0.000000 47 H 1.775678 0.000000 48 H 1.775037 1.771261 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301768 0.0728493 0.0657541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7984418756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.004155 -0.000210 -0.000450 Rot= 1.000000 -0.000005 0.000016 -0.000120 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1723. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1352 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1723. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2072 700. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75141476 A.U. after 8 cycles NFock= 8 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 0.000048782 0.000079330 0.000085076 2 9 0.000036919 0.000135998 -0.000015006 3 9 0.000069600 -0.000028255 -0.000034704 4 8 0.000169708 0.000100757 -0.000048810 5 7 0.000179348 0.000023904 0.000029378 6 7 0.000006816 -0.000075434 -0.000010683 7 7 0.000125833 0.000026247 -0.000098099 8 7 -0.000092863 -0.000185815 0.000198043 9 7 -0.000088889 0.000127633 0.000402007 10 6 -0.000096857 0.000066829 0.000049213 11 6 -0.000057794 0.000125394 -0.000013651 12 6 -0.000082941 0.000144808 0.000039565 13 6 0.000087710 -0.000076925 -0.000073034 14 6 -0.000182165 -0.000113461 0.000083083 15 6 -0.000064265 -0.000026727 -0.000036274 16 6 -0.000218953 -0.000091296 0.000005369 17 6 -0.000057175 -0.000070267 0.000001974 18 6 -0.000061090 0.000078030 -0.000046322 19 6 0.000250965 -0.000291360 -0.000831780 20 6 -0.000064142 0.000025733 -0.000001703 21 6 -0.000079767 0.000017090 0.000144139 22 6 -0.000108985 0.000064271 0.000027229 23 6 -0.000187638 0.000157458 0.000379731 24 6 0.000159828 -0.000047018 -0.000086401 25 6 0.000113413 -0.000065283 -0.000024211 26 6 -0.000038739 0.000116236 -0.000028481 27 6 0.000010482 0.000032972 0.000026455 28 6 -0.000012189 0.000008247 -0.000016212 29 6 -0.000056225 0.000031017 0.000044507 30 6 -0.000021602 0.000030505 0.000001358 31 6 0.000031426 -0.000158544 -0.000069873 32 1 -0.000007448 -0.000015465 -0.000001218 33 1 0.000014346 0.000011301 0.000036099 34 1 0.000283528 -0.000009366 -0.000031353 35 1 0.000040754 -0.000163911 0.000068785 36 1 -0.000027269 -0.000008698 -0.000001189 37 1 0.000017080 -0.000030923 0.000013913 38 1 -0.000042897 0.000016626 0.000000939 39 1 0.000010578 -0.000002489 -0.000036977 40 1 0.000025526 -0.000028783 0.000026985 41 1 -0.000008241 -0.000018278 -0.000010777 42 1 0.000000452 0.000004620 -0.000014124 43 1 0.000009250 0.000000085 -0.000002313 44 1 -0.000002142 0.000016618 -0.000002696 45 1 -0.000028220 0.000071170 -0.000096586 46 1 -0.000019014 -0.000030068 -0.000022685 47 1 0.000026151 0.000039997 -0.000000512 48 1 -0.000010985 -0.000014507 -0.000008173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831780 RMS 0.000117422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860615 RMS 0.000140042 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 8.25D-06 DEPred=-2.97D-07 R=-2.78D+01 Trust test=-2.78D+01 RLast= 2.04D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00328 0.00578 0.00746 0.00795 Eigenvalues --- 0.01054 0.01176 0.01267 0.01471 0.01591 Eigenvalues --- 0.01712 0.01785 0.01801 0.02002 0.02070 Eigenvalues --- 0.02080 0.02140 0.02146 0.02150 0.02173 Eigenvalues --- 0.02182 0.02184 0.02197 0.02211 0.02219 Eigenvalues --- 0.02234 0.02238 0.02239 0.02252 0.02260 Eigenvalues --- 0.02266 0.02270 0.02338 0.02452 0.02470 Eigenvalues --- 0.02522 0.02812 0.04172 0.04440 0.04971 Eigenvalues --- 0.05232 0.05425 0.05556 0.05627 0.05892 Eigenvalues --- 0.06650 0.06863 0.07794 0.09555 0.12700 Eigenvalues --- 0.15293 0.15811 0.15993 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16012 0.16072 0.16248 0.16788 Eigenvalues --- 0.18131 0.18662 0.20714 0.21224 0.22026 Eigenvalues --- 0.22218 0.22437 0.23013 0.23452 0.23537 Eigenvalues --- 0.23825 0.24309 0.24509 0.24835 0.24990 Eigenvalues --- 0.24999 0.24999 0.25119 0.25300 0.25722 Eigenvalues --- 0.26398 0.27430 0.29054 0.29184 0.29412 Eigenvalues --- 0.30301 0.31156 0.33519 0.34384 0.34469 Eigenvalues --- 0.34533 0.34567 0.34606 0.34746 0.35306 Eigenvalues --- 0.35368 0.35419 0.35453 0.35481 0.35499 Eigenvalues --- 0.35641 0.35796 0.35858 0.35905 0.35976 Eigenvalues --- 0.36165 0.38550 0.41052 0.41706 0.42458 Eigenvalues --- 0.42960 0.43167 0.44614 0.45541 0.46630 Eigenvalues --- 0.46731 0.46853 0.47030 0.47115 0.47600 Eigenvalues --- 0.47741 0.48115 0.48536 0.49735 0.52226 Eigenvalues --- 0.52466 0.53788 0.54459 0.56564 0.59579 Eigenvalues --- 0.63443 0.64564 1.26349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.83609589D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42925 0.70087 0.00926 3.00000 -1.04101 RFO-DIIS coefs: -0.72228 -0.47259 -0.90349 Iteration 1 RMS(Cart)= 0.00385677 RMS(Int)= 0.00001354 Iteration 2 RMS(Cart)= 0.00001034 RMS(Int)= 0.00001017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 0.00007 0.00005 -0.00011 -0.00005 3.27766 R2 3.23744 -0.00008 -0.00005 0.00000 -0.00005 3.23738 R3 2.55607 -0.00000 -0.00008 0.00001 -0.00007 2.55600 R4 2.53783 0.00008 0.00019 -0.00013 0.00006 2.53789 R5 2.65011 0.00030 0.00045 -0.00048 -0.00003 2.65008 R6 1.84783 -0.00008 -0.00005 0.00020 0.00015 1.84798 R7 2.54849 -0.00004 -0.00003 -0.00001 -0.00004 2.54845 R8 2.54050 0.00013 -0.00006 0.00004 -0.00002 2.54048 R9 2.72984 0.00022 0.00015 -0.00002 0.00013 2.72997 R10 2.49599 0.00002 -0.00002 0.00001 -0.00000 2.49599 R11 2.56462 0.00004 0.00002 0.00005 0.00006 2.56469 R12 2.49724 0.00005 0.00005 -0.00002 0.00003 2.49727 R13 2.46494 0.00010 -0.00011 0.00023 0.00012 2.46506 R14 2.60321 0.00004 -0.00008 0.00016 0.00007 2.60328 R15 2.19665 0.00013 0.00002 0.00003 0.00005 2.19670 R16 2.04451 -0.00001 -0.00002 0.00002 -0.00000 2.04451 R17 2.04316 -0.00003 0.00000 -0.00004 -0.00004 2.04312 R18 2.93304 0.00027 -0.00011 0.00022 0.00011 2.93315 R19 2.06212 0.00001 0.00002 -0.00007 -0.00005 2.06207 R20 2.06250 -0.00011 0.00004 -0.00014 -0.00010 2.06240 R21 2.95377 0.00085 -0.00024 0.00047 0.00023 2.95400 R22 2.87857 0.00016 0.00007 -0.00010 -0.00003 2.87854 R23 2.89676 0.00007 0.00008 -0.00010 -0.00003 2.89673 R24 2.84079 0.00036 -0.00044 0.00067 0.00023 2.84102 R25 2.06672 -0.00014 -0.00001 -0.00013 -0.00013 2.06659 R26 2.06453 -0.00000 0.00000 0.00001 0.00002 2.06455 R27 2.06542 -0.00004 0.00004 -0.00010 -0.00007 2.06535 R28 2.06501 0.00000 -0.00007 0.00011 0.00005 2.06505 R29 2.59079 -0.00002 0.00010 -0.00013 -0.00004 2.59075 R30 2.04206 0.00001 -0.00002 0.00004 0.00003 2.04209 R31 2.77543 0.00004 0.00001 0.00000 0.00001 2.77544 R32 2.70015 -0.00009 0.00003 -0.00016 -0.00013 2.70001 R33 2.64987 0.00012 -0.00005 0.00018 0.00013 2.65000 R34 2.64868 0.00018 -0.00008 0.00027 0.00019 2.64888 R35 2.61659 -0.00003 0.00010 -0.00016 -0.00006 2.61653 R36 2.05051 -0.00002 -0.00001 -0.00001 -0.00003 2.05048 R37 2.64913 0.00018 -0.00008 0.00025 0.00017 2.64930 R38 2.04962 0.00001 -0.00003 0.00004 0.00001 2.04962 R39 2.64743 0.00005 -0.00004 0.00012 0.00009 2.64752 R40 2.61853 -0.00007 0.00007 -0.00014 -0.00007 2.61847 R41 2.04984 0.00002 -0.00004 0.00007 0.00003 2.04987 R42 2.04898 -0.00002 -0.00000 0.00000 -0.00000 2.04898 R43 2.63624 0.00004 0.00003 -0.00002 0.00002 2.63626 R44 2.63815 0.00002 -0.00001 0.00001 0.00001 2.63816 R45 2.61918 0.00004 -0.00007 0.00009 0.00003 2.61921 R46 2.04630 0.00000 -0.00002 0.00005 0.00003 2.04633 R47 2.61855 0.00003 -0.00004 0.00009 0.00005 2.61859 R48 2.62833 -0.00004 -0.00000 -0.00002 -0.00003 2.62831 R49 2.04870 0.00001 -0.00001 0.00003 0.00002 2.04872 R50 2.61728 -0.00001 0.00004 -0.00003 0.00001 2.61729 R51 2.04927 -0.00001 -0.00001 -0.00000 -0.00001 2.04926 A1 1.56490 0.00012 -0.00031 0.00046 0.00016 1.56505 A2 1.85279 0.00048 0.00130 -0.00212 -0.00083 1.85197 A3 1.91387 -0.00000 0.00019 -0.00010 0.00009 1.91396 A4 2.11143 -0.00002 -0.00015 0.00014 -0.00002 2.11141 A5 2.25722 0.00002 -0.00003 -0.00002 -0.00006 2.25716 A6 1.78806 -0.00002 -0.00032 0.00023 -0.00008 1.78798 A7 1.78486 -0.00006 -0.00027 0.00020 -0.00007 1.78479 A8 1.96014 0.00004 -0.00025 0.00027 0.00002 1.96017 A9 2.00978 0.00007 0.00036 -0.00028 0.00008 2.00986 A10 2.12178 -0.00005 -0.00017 0.00009 -0.00008 2.12170 A11 2.15159 -0.00002 -0.00018 0.00018 0.00000 2.15159 A12 1.92819 0.00001 0.00006 -0.00006 -0.00001 1.92818 A13 2.14579 0.00000 0.00010 -0.00016 -0.00008 2.14570 A14 2.20915 -0.00001 -0.00009 0.00021 0.00009 2.20924 A15 1.96541 0.00013 0.00014 -0.00019 -0.00006 1.96536 A16 1.89956 -0.00006 -0.00021 0.00034 0.00013 1.89970 A17 1.85845 -0.00002 -0.00006 0.00017 0.00012 1.85857 A18 1.92954 -0.00001 0.00010 -0.00005 0.00005 1.92959 A19 1.91271 -0.00003 -0.00004 -0.00002 -0.00007 1.91265 A20 1.89574 -0.00000 0.00005 -0.00025 -0.00019 1.89555 A21 1.91695 -0.00004 -0.00030 0.00050 0.00018 1.91713 A22 1.92550 0.00030 -0.00026 0.00017 -0.00011 1.92539 A23 1.87287 -0.00014 0.00049 -0.00073 -0.00023 1.87263 A24 1.90735 0.00005 -0.00036 0.00051 0.00014 1.90749 A25 1.91433 -0.00006 0.00006 -0.00027 -0.00022 1.91411 A26 1.92666 -0.00012 0.00041 -0.00019 0.00023 1.92688 A27 1.94576 -0.00017 0.00048 -0.00074 -0.00029 1.94547 A28 1.92522 0.00078 -0.00093 0.00095 0.00001 1.92523 A29 1.88535 -0.00021 0.00029 -0.00002 0.00028 1.88564 A30 1.91090 -0.00034 -0.00015 0.00050 0.00030 1.91120 A31 1.90394 0.00013 0.00028 -0.00042 -0.00015 1.90379 A32 1.89161 -0.00021 0.00011 -0.00027 -0.00016 1.89145 A33 1.92324 0.00006 0.00029 -0.00029 -0.00001 1.92324 A34 1.92662 -0.00004 -0.00013 0.00007 -0.00006 1.92655 A35 1.93062 0.00002 0.00001 0.00001 0.00000 1.93062 A36 1.89682 -0.00001 -0.00012 0.00016 0.00004 1.89687 A37 1.89609 -0.00003 0.00005 0.00003 0.00006 1.89616 A38 1.88959 -0.00000 -0.00007 0.00004 -0.00004 1.88955 A39 1.98235 -0.00015 0.00043 -0.00053 -0.00014 1.98221 A40 2.14410 -0.00033 -0.00003 0.00021 0.00011 2.14420 A41 2.15646 0.00048 -0.00020 0.00031 0.00005 2.15650 A42 1.92769 -0.00006 0.00021 -0.00029 -0.00010 1.92759 A43 2.10649 0.00001 -0.00014 0.00016 0.00002 2.10651 A44 2.24875 0.00005 -0.00005 0.00014 0.00009 2.24884 A45 1.98960 0.00005 -0.00002 0.00008 0.00005 1.98965 A46 2.08889 -0.00004 -0.00006 0.00007 0.00002 2.08890 A47 2.20463 -0.00001 0.00008 -0.00015 -0.00007 2.20456 A48 2.11449 0.00003 0.00011 -0.00023 -0.00011 2.11437 A49 2.09350 -0.00006 -0.00006 0.00006 0.00000 2.09350 A50 2.07520 0.00003 -0.00005 0.00017 0.00011 2.07531 A51 2.10850 -0.00006 0.00002 -0.00010 -0.00009 2.10841 A52 2.09832 0.00006 -0.00002 0.00013 0.00011 2.09843 A53 2.07621 0.00000 0.00002 -0.00003 -0.00002 2.07619 A54 2.09012 -0.00002 0.00003 -0.00011 -0.00008 2.09003 A55 2.09963 -0.00004 -0.00002 -0.00010 -0.00012 2.09951 A56 2.09340 0.00006 -0.00001 0.00021 0.00020 2.09359 A57 2.09365 0.00015 0.00015 -0.00011 0.00004 2.09370 A58 2.09542 -0.00024 -0.00012 -0.00015 -0.00027 2.09516 A59 2.09410 0.00009 -0.00003 0.00026 0.00022 2.09432 A60 2.08998 -0.00008 -0.00001 -0.00016 -0.00018 2.08980 A61 2.09335 0.00007 -0.00000 0.00021 0.00020 2.09356 A62 2.09985 0.00001 0.00002 -0.00004 -0.00002 2.09982 A63 2.10843 0.00004 0.00006 -0.00005 0.00002 2.10845 A64 2.08304 0.00002 -0.00010 0.00026 0.00015 2.08319 A65 2.09167 -0.00006 0.00004 -0.00021 -0.00017 2.09151 A66 2.10015 -0.00008 0.00008 -0.00011 -0.00005 2.10010 A67 2.13999 0.00014 0.00001 0.00009 0.00007 2.14007 A68 2.04294 -0.00007 -0.00004 0.00003 -0.00003 2.04291 A69 2.09435 0.00004 0.00000 0.00002 0.00002 2.09437 A70 2.08677 -0.00001 0.00018 -0.00018 -0.00002 2.08675 A71 2.10206 -0.00002 -0.00015 0.00017 0.00000 2.10206 A72 2.06985 -0.00000 -0.00009 0.00008 -0.00002 2.06984 A73 2.07626 0.00003 -0.00000 0.00005 0.00005 2.07631 A74 2.13707 -0.00003 0.00009 -0.00013 -0.00003 2.13704 A75 2.06237 0.00001 -0.00009 0.00012 0.00004 2.06241 A76 2.10102 -0.00000 0.00011 -0.00010 0.00001 2.10103 A77 2.11979 -0.00000 -0.00002 -0.00002 -0.00005 2.11975 A78 2.08259 0.00001 0.00004 -0.00007 -0.00003 2.08256 A79 2.11944 -0.00001 -0.00005 0.00001 -0.00004 2.11940 A80 2.08116 0.00000 0.00001 0.00006 0.00007 2.08122 A81 2.08249 0.00006 0.00002 -0.00007 -0.00005 2.08244 A82 2.05365 -0.00011 -0.00003 0.00004 0.00001 2.05366 A83 2.14704 0.00004 0.00001 0.00003 0.00004 2.14708 A84 3.15100 -0.00086 -0.00846 -0.00203 -0.01049 3.14052 A85 3.14532 -0.00022 -0.00382 0.00133 -0.00249 3.14283 D1 0.00234 -0.00004 -0.00173 0.00115 -0.00058 0.00176 D2 3.11933 -0.00012 -0.00039 0.00031 -0.00010 3.11923 D3 0.00575 0.00003 0.00122 -0.00037 0.00084 0.00658 D4 -3.11347 0.00003 0.00057 -0.00035 0.00022 -3.11325 D5 1.27332 0.00008 0.00088 -0.00000 0.00088 1.27419 D6 -0.83028 -0.00015 0.00171 -0.00106 0.00065 -0.82963 D7 -2.92994 -0.00009 0.00107 -0.00048 0.00058 -2.92936 D8 0.00277 0.00001 0.00040 -0.00028 0.00011 0.00288 D9 3.10866 0.00003 -0.00013 0.00042 0.00033 3.10899 D10 -0.00413 0.00002 0.00043 -0.00050 -0.00008 -0.00421 D11 -3.13485 0.00002 0.00019 -0.00009 0.00009 -3.13476 D12 -3.10615 0.00000 0.00093 -0.00129 -0.00033 -3.10648 D13 0.04632 -0.00001 0.00070 -0.00088 -0.00016 0.04616 D14 -1.56955 0.00002 0.00014 0.00007 0.00021 -1.56933 D15 2.56773 -0.00001 0.00008 0.00002 0.00009 2.56783 D16 0.52714 0.00004 0.00013 0.00005 0.00018 0.52732 D17 1.52858 0.00004 -0.00045 0.00094 0.00049 1.52907 D18 -0.61733 0.00002 -0.00051 0.00089 0.00037 -0.61696 D19 -2.65792 0.00006 -0.00046 0.00091 0.00046 -2.65746 D20 -0.00061 -0.00003 -0.00111 0.00099 -0.00011 -0.00072 D21 3.13269 0.00001 0.00027 -0.00030 -0.00003 3.13266 D22 -0.00175 0.00005 0.00136 -0.00128 0.00006 -0.00169 D23 -3.13490 -0.00000 -0.00005 0.00004 -0.00001 -3.13492 D24 0.00345 -0.00004 -0.00101 0.00102 0.00001 0.00346 D25 3.13368 -0.00003 -0.00075 0.00059 -0.00017 3.13351 D26 -0.00981 0.00004 0.00173 -0.00159 0.00016 -0.00965 D27 -3.12660 0.00013 0.00044 -0.00074 -0.00033 -3.12693 D28 0.01454 -0.00001 -0.00078 0.00131 0.00052 0.01506 D29 -3.13907 -0.00005 -0.00098 0.00130 0.00032 -3.13875 D30 0.92538 -0.00019 0.00044 -0.00054 -0.00010 0.92528 D31 3.03992 0.00019 -0.00033 0.00030 -0.00003 3.03989 D32 -1.12894 0.00004 -0.00001 0.00021 0.00020 -1.12873 D33 3.05442 -0.00019 0.00035 -0.00028 0.00007 3.05449 D34 -1.11422 0.00019 -0.00043 0.00056 0.00014 -1.11408 D35 1.00011 0.00004 -0.00011 0.00048 0.00037 1.00048 D36 -1.13972 -0.00022 0.00045 -0.00063 -0.00018 -1.13990 D37 0.97482 0.00016 -0.00032 0.00021 -0.00011 0.97471 D38 3.08915 0.00001 -0.00000 0.00013 0.00013 3.08928 D39 -1.05448 0.00005 0.00067 0.00019 0.00086 -1.05362 D40 1.07244 0.00005 0.00006 0.00098 0.00105 1.07349 D41 3.13705 0.00012 -0.00014 0.00117 0.00104 3.13809 D42 3.11936 -0.00012 0.00148 -0.00085 0.00062 3.11998 D43 -1.03690 -0.00012 0.00087 -0.00007 0.00081 -1.03609 D44 1.02771 -0.00005 0.00067 0.00012 0.00079 1.02850 D45 1.01254 -0.00001 0.00138 -0.00072 0.00065 1.01319 D46 3.13946 -0.00001 0.00077 0.00006 0.00084 3.14030 D47 -1.07911 0.00006 0.00058 0.00025 0.00082 -1.07829 D48 -0.01617 0.00017 0.00245 0.00062 0.00308 -0.01309 D49 -3.14140 0.00018 0.00316 0.00016 0.00332 -3.13807 D50 2.06544 0.00001 0.00240 0.00064 0.00304 2.06848 D51 -1.05978 0.00002 0.00311 0.00018 0.00329 -1.05650 D52 -2.11510 -0.00004 0.00225 0.00098 0.00323 -2.11187 D53 1.04286 -0.00003 0.00296 0.00052 0.00347 1.04633 D54 1.00446 0.00032 -0.00055 0.00075 0.00021 1.00467 D55 3.09972 0.00031 -0.00057 0.00080 0.00022 3.09995 D56 -1.09247 0.00029 -0.00076 0.00090 0.00014 -1.09233 D57 -1.13072 -0.00033 0.00046 -0.00029 0.00019 -1.13054 D58 0.96454 -0.00033 0.00044 -0.00024 0.00020 0.96474 D59 3.05554 -0.00035 0.00025 -0.00014 0.00011 3.05565 D60 3.08510 0.00004 0.00029 -0.00000 0.00029 3.08539 D61 -1.10282 0.00004 0.00026 0.00005 0.00030 -1.10252 D62 0.98817 0.00002 0.00008 0.00014 0.00021 0.98838 D63 2.38268 -0.00006 0.00049 0.00048 0.00096 2.38364 D64 -0.78597 -0.00015 0.00195 -0.00046 0.00149 -0.78448 D65 -1.75310 0.00003 0.00029 0.00051 0.00081 -1.75229 D66 1.36144 -0.00007 0.00176 -0.00043 0.00133 1.36277 D67 0.32191 -0.00013 0.00058 0.00013 0.00071 0.32262 D68 -2.84674 -0.00022 0.00205 -0.00081 0.00124 -2.84550 D69 -0.01250 -0.00002 -0.00052 -0.00042 -0.00094 -0.01344 D70 -3.14114 0.00003 -0.00032 -0.00041 -0.00073 3.14132 D71 3.10439 -0.00002 0.00018 -0.00045 -0.00026 3.10413 D72 -0.02425 0.00002 0.00039 -0.00044 -0.00005 -0.02430 D73 2.86440 0.00003 0.00040 -0.00042 -0.00002 2.86437 D74 -0.27739 0.00001 0.00035 -0.00024 0.00010 -0.27728 D75 -0.29082 -0.00001 0.00019 -0.00044 -0.00025 -0.29106 D76 2.85059 -0.00003 0.00013 -0.00025 -0.00012 2.85047 D77 3.13145 -0.00002 -0.00005 0.00023 0.00017 3.13162 D78 -0.02937 -0.00000 0.00002 0.00022 0.00024 -0.02913 D79 -0.00995 0.00000 0.00000 0.00005 0.00004 -0.00991 D80 3.11241 0.00001 0.00007 0.00004 0.00011 3.11252 D81 -3.13458 0.00002 0.00009 -0.00027 -0.00019 -3.13477 D82 -0.00165 0.00001 0.00016 -0.00040 -0.00024 -0.00189 D83 0.00683 -0.00000 0.00003 -0.00009 -0.00006 0.00676 D84 3.13976 -0.00001 0.00010 -0.00022 -0.00012 3.13964 D85 0.00635 -0.00000 -0.00005 0.00005 -0.00001 0.00635 D86 3.13814 0.00001 0.00002 0.00004 0.00005 3.13819 D87 -3.11624 -0.00002 -0.00014 0.00006 -0.00008 -3.11633 D88 0.01554 -0.00000 -0.00006 0.00004 -0.00002 0.01552 D89 3.13817 0.00002 0.00011 -0.00005 0.00006 3.13823 D90 0.00047 0.00001 0.00010 -0.00010 -0.00001 0.00046 D91 0.00635 0.00001 0.00004 -0.00004 0.00000 0.00635 D92 -3.13135 -0.00001 0.00003 -0.00009 -0.00006 -3.13142 D93 -3.14124 -0.00002 -0.00008 0.00000 -0.00008 -3.14132 D94 0.00386 -0.00001 -0.00006 0.00007 0.00001 0.00387 D95 -0.00355 -0.00001 -0.00007 0.00006 -0.00002 -0.00356 D96 3.14156 0.00000 -0.00005 0.00012 0.00007 -3.14156 D97 -0.00016 0.00000 0.00001 0.00004 0.00005 -0.00011 D98 -3.13305 0.00001 -0.00005 0.00017 0.00011 -3.13295 D99 3.13791 -0.00001 -0.00003 -0.00002 -0.00004 3.13787 D100 0.00502 0.00000 -0.00008 0.00011 0.00002 0.00503 D101 -3.12578 -0.00000 0.00021 -0.00011 0.00008 -3.12569 D102 0.01541 0.00002 0.00045 -0.00005 0.00041 0.01582 D103 0.00033 -0.00001 -0.00046 0.00033 -0.00014 0.00019 D104 3.14152 0.00001 -0.00022 0.00038 0.00018 -3.14148 D105 -0.01427 0.00007 0.00016 0.00050 0.00065 -0.01361 D106 3.12612 -0.00001 -0.00015 -0.00006 -0.00022 3.12590 D107 -3.14000 0.00008 0.00082 0.00006 0.00089 -3.13911 D108 0.00039 -0.00000 0.00051 -0.00050 0.00001 0.00040 D109 3.14063 0.00001 0.00018 -0.00012 0.00007 3.14070 D110 -0.00068 0.00001 0.00007 0.00009 0.00016 -0.00052 D111 -0.00056 -0.00001 -0.00010 -0.00017 -0.00026 -0.00081 D112 3.14132 -0.00001 -0.00021 0.00004 -0.00017 3.14115 D113 -3.14102 0.00000 0.00020 -0.00014 0.00006 -3.14096 D114 0.00072 -0.00001 -0.00012 0.00011 0.00001 0.00072 D115 0.00029 -0.00000 0.00032 -0.00035 -0.00003 0.00025 D116 -3.14116 -0.00001 0.00000 -0.00010 -0.00009 -3.14125 D117 0.00043 -0.00001 -0.00028 0.00018 -0.00010 0.00033 D118 -3.14031 -0.00002 -0.00040 0.00017 -0.00024 -3.14055 D119 -3.14131 -0.00000 0.00002 -0.00008 -0.00004 -3.14136 D120 0.00113 -0.00001 -0.00010 -0.00009 -0.00018 0.00095 D121 3.13962 -0.00007 -0.00045 -0.00030 -0.00075 3.13887 D122 -0.00078 0.00001 -0.00014 0.00025 0.00011 -0.00067 D123 -0.00280 -0.00006 -0.00033 -0.00029 -0.00062 -0.00342 D124 3.13998 0.00002 -0.00002 0.00026 0.00025 3.14022 Item Value Threshold Converged? Maximum Force 0.000861 0.000002 NO RMS Force 0.000140 0.000001 NO Maximum Displacement 0.020718 0.000006 NO RMS Displacement 0.003857 0.000004 NO Predicted change in Energy=-4.836340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979410 7.941223 6.680208 2 9 0 -1.992534 10.826716 2.809788 3 9 0 2.380972 9.367481 -0.036955 4 8 0 1.067876 8.407230 4.471191 5 7 0 1.118944 11.177411 5.103584 6 7 0 2.121715 10.895958 5.960266 7 7 0 2.715917 12.579153 4.573081 8 7 0 -0.496000 7.381742 6.482214 9 7 0 3.787124 4.276856 11.978131 10 6 0 3.053061 11.761497 5.602494 11 6 0 1.490364 12.177252 4.285244 12 6 0 -0.109829 10.417962 5.121981 13 6 0 -0.062914 9.184300 4.181202 14 6 0 -1.364809 8.340175 4.371155 15 6 0 -1.384441 7.122188 3.440639 16 6 0 -1.486997 7.883542 5.798313 17 6 0 -2.193440 7.249506 8.036179 18 6 0 -0.869835 7.024155 7.758987 19 6 0 2.998193 4.744723 11.264016 20 6 0 0.123487 6.444029 8.672141 21 6 0 -0.114230 6.373354 10.052357 22 6 0 0.822201 5.814310 10.905414 23 6 0 2.026975 5.318783 10.387308 24 6 0 2.279892 5.390876 9.011207 25 6 0 1.333691 5.949164 8.166817 26 6 0 0.063984 9.646598 2.735349 27 6 0 1.178395 9.288301 1.976483 28 6 0 1.295996 9.728403 0.667457 29 6 0 0.337389 10.525124 0.062090 30 6 0 -0.779122 10.889671 0.807037 31 6 0 -0.894881 10.449681 2.115187 32 1 0 4.007858 11.807787 6.109194 33 1 0 0.844490 12.578600 3.516671 34 1 0 0.879960 7.961177 5.320912 35 1 0 -2.220469 8.980664 4.139724 36 1 0 -2.743270 7.031440 8.940551 37 1 0 -1.031957 6.774369 10.469896 38 1 0 0.631135 5.766749 11.972006 39 1 0 3.212300 5.007215 8.611090 40 1 0 1.524348 5.998456 7.100575 41 1 0 1.947313 8.666146 2.417271 42 1 0 0.463261 10.850165 -0.964483 43 1 0 -1.561919 11.510714 0.385730 44 1 0 -0.935586 11.076937 4.848851 45 1 0 -0.254218 10.087310 6.151993 46 1 0 -0.505252 6.498237 3.617548 47 1 0 -2.280773 6.522363 3.617584 48 1 0 -1.384313 7.437316 2.394285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927488 0.000000 3 F 8.711383 5.418567 0.000000 4 O 4.634376 4.240316 4.792670 0.000000 5 N 5.454830 3.881466 5.594078 2.841906 0.000000 6 N 5.938877 5.182408 6.194362 3.085723 1.348581 7 N 7.641148 5.324448 5.628451 4.486799 2.190123 8 N 2.553340 5.253015 7.397276 2.746188 4.349226 9 N 9.342461 12.663476 13.124558 8.989352 10.099319 10 C 7.221265 5.842179 6.163311 4.058560 2.081076 11 C 6.607472 4.016403 5.231578 3.798176 1.344364 12 C 4.098390 3.009634 5.824279 2.419413 1.444640 13 C 4.036858 2.881274 4.878420 1.402361 2.494006 14 C 2.845667 3.002464 5.875174 2.435664 3.841274 15 C 3.702641 3.806741 5.595832 2.954188 5.047490 16 C 1.734463 4.224822 7.156369 2.926240 4.257130 17 C 1.713149 6.336557 9.517697 4.968465 5.916117 18 C 2.540686 6.341490 8.765594 4.059215 5.315632 19 C 8.182949 11.548678 12.225498 7.955034 9.102856 20 C 3.979618 7.619230 9.459977 4.732231 6.010860 21 C 4.694556 8.707195 10.815962 6.056685 7.006428 22 C 6.068639 9.929054 11.609920 6.941385 7.906462 23 C 6.758971 10.193752 11.188500 6.742316 7.941397 24 C 6.292701 9.287603 9.883969 5.583827 7.078228 25 C 4.978067 7.971953 8.948942 4.446391 6.063339 26 C 5.266162 2.372232 3.623812 2.357325 3.010792 27 C 6.420825 3.621589 2.346571 2.648031 3.653907 28 C 7.591198 4.075574 1.342994 4.033104 4.670138 29 C 7.840738 3.615155 2.350783 4.945630 5.143245 30 C 6.930278 2.342508 3.607711 4.795825 4.705928 31 C 5.610440 1.352579 4.066213 3.684396 3.676356 32 H 8.006142 6.917607 6.810067 4.784385 3.123212 33 H 6.792308 3.408443 5.029943 4.285013 2.134701 34 H 4.091800 4.771611 5.739117 0.977907 3.232415 35 H 2.847891 2.286611 6.226359 3.354387 4.111740 36 H 2.447983 7.249412 10.597668 6.032646 6.843105 37 H 4.417676 8.719030 11.347521 6.562012 7.267081 38 H 6.765169 10.790419 12.658687 7.963989 8.757194 39 H 7.118567 9.726870 9.720685 5.770393 7.399734 40 H 4.922894 7.354686 7.939048 3.595028 5.565421 41 H 6.555207 4.510490 2.589046 2.249229 3.769473 42 H 8.874414 4.502955 2.595433 5.989995 6.112156 43 H 7.373669 2.555257 4.507605 5.765277 5.436567 44 H 4.166988 2.310309 6.147593 3.359140 2.072698 45 H 3.508757 3.839114 6.765017 2.719503 2.042805 46 H 4.193274 4.647602 5.469757 2.616809 5.171168 47 H 3.446871 4.388971 6.571318 3.936346 5.952793 48 H 4.600804 3.468517 4.879942 3.356710 5.253086 6 7 8 9 10 6 N 0.000000 7 N 2.260642 0.000000 8 N 4.413001 6.401116 0.000000 9 N 9.099494 11.176331 7.628275 0.000000 10 C 1.320819 1.357173 5.705435 9.859383 0.000000 11 C 2.201368 1.321498 5.636421 11.263742 2.085671 12 C 2.431253 3.599567 3.349326 9.995310 3.469849 13 C 3.296581 4.404599 2.954900 9.984884 4.286177 14 C 4.605774 5.887447 2.475882 10.045848 5.721819 15 C 5.734369 6.919092 3.179288 10.379296 6.774085 16 C 4.703582 6.419848 1.304453 8.889021 5.974028 17 C 6.018853 8.031188 2.305124 7.755178 7.335302 18 C 5.213025 7.339320 1.377596 6.858287 6.517820 19 C 8.169190 10.306628 6.482970 1.162442 9.016150 20 C 5.582728 7.820661 2.461474 5.389661 6.802984 21 C 6.496045 8.748951 3.729412 4.829542 7.672359 22 C 7.208770 9.457680 4.874341 3.507885 8.274462 23 C 7.121275 9.326996 5.086351 2.591226 8.090479 24 C 6.295966 8.459220 4.250286 3.509335 7.266493 25 C 5.473629 7.666958 2.870181 4.831363 6.581428 26 C 4.024332 4.360033 4.413859 11.319228 4.650581 27 C 4.398289 4.464975 5.171091 11.487081 4.772738 28 C 5.482592 5.039529 6.521462 12.800641 5.619193 29 C 6.173315 5.497770 7.196761 13.890052 6.292819 30 C 5.913600 5.408580 6.677825 13.761296 6.200170 31 C 4.907509 4.859398 5.351848 12.542033 5.428481 32 H 2.100273 2.150293 6.325643 9.550291 1.081908 33 H 3.230131 2.149009 6.131777 12.213695 3.145807 34 H 3.250180 5.025504 1.891463 8.145207 4.386808 35 H 5.083039 6.124119 3.319277 10.938812 6.138635 36 H 6.890913 8.924945 3.349083 7.711075 8.192284 37 H 6.875311 9.083749 4.069123 5.633461 8.077773 38 H 8.041868 10.271283 5.832363 3.489998 9.075980 39 H 6.549316 8.595706 4.891011 3.492966 7.395765 40 H 5.063860 7.149380 2.525403 5.645761 6.147670 41 H 4.189903 4.533199 4.913576 10.679926 4.577065 42 H 7.120724 6.223221 8.270637 14.891867 7.117779 43 H 6.709884 6.080736 7.439873 14.673947 6.969617 44 H 3.258081 3.958052 4.063936 10.925737 4.116540 45 H 2.517087 4.186161 2.736348 9.167208 3.747391 46 H 5.632871 6.947410 2.997828 9.657038 6.656088 47 H 6.633129 7.909779 3.482823 10.571681 7.735514 48 H 6.080351 6.928025 4.183701 11.339417 6.977208 11 12 13 14 15 11 C 0.000000 12 C 2.521081 0.000000 13 C 3.373612 1.552155 0.000000 14 C 4.783571 2.540848 1.563189 0.000000 15 C 5.876354 3.913269 2.558745 1.532886 0.000000 16 C 5.439670 2.962651 2.516949 1.503404 2.479678 17 C 7.205735 4.782582 4.810761 3.912619 4.667941 18 C 6.647695 4.364554 4.256512 3.668013 4.350007 19 C 10.306275 8.920204 8.902049 8.914853 9.277125 20 C 7.347317 5.333874 5.264254 4.930404 5.486562 21 C 8.337838 6.377105 6.509570 6.140715 6.774142 22 C 9.206527 7.450529 7.573327 7.338907 7.893205 23 C 9.195746 7.634869 7.604315 7.538376 7.946461 24 C 8.307406 6.790319 6.573260 6.596385 6.888832 25 C 7.340316 5.596867 5.319937 5.235063 5.576826 26 C 3.292559 2.514205 1.523258 2.534571 2.994664 27 C 3.711299 3.581873 2.532282 3.619570 3.661138 28 C 4.372988 4.721718 3.806453 4.767016 4.654851 29 C 4.679092 5.080747 4.350303 5.122452 5.095023 30 C 4.348143 4.391948 3.847887 4.421074 4.636399 31 C 3.658283 3.107752 2.561596 3.124138 3.615066 32 H 3.130668 4.456630 5.212583 6.626513 7.625806 33 H 1.081174 2.855889 3.575787 4.855449 5.894603 34 H 4.384118 2.656134 1.919370 2.466712 3.060529 35 H 4.899962 2.735956 2.167541 1.093591 2.154437 36 H 8.128649 5.743258 5.871160 4.948972 5.666012 37 H 8.590877 6.536534 6.804005 6.305330 7.046679 38 H 10.045852 8.312981 8.535689 8.269175 8.870400 39 H 8.549120 7.244764 6.913681 7.073585 7.234412 40 H 6.790050 5.110518 4.603449 4.613092 4.808218 41 H 4.003248 3.823107 2.724142 3.859284 3.812043 42 H 5.511418 6.128644 5.434155 6.173404 6.059448 43 H 4.996690 5.072943 4.697321 5.096546 5.350059 44 H 2.722789 1.091203 2.188467 2.811102 4.221916 45 H 3.300935 1.091376 2.176244 2.730801 4.173822 46 H 6.056361 4.217098 2.779983 2.167832 1.092513 47 H 6.829716 4.706580 3.510339 2.170553 1.092937 48 H 5.857174 4.236613 2.826858 2.173374 1.092778 16 17 18 19 20 16 C 0.000000 17 C 2.430865 0.000000 18 C 2.227931 1.370967 0.000000 19 C 7.735828 6.606507 5.695848 0.000000 20 C 3.595100 2.534047 1.468702 4.227221 0.000000 21 C 4.718267 3.025844 2.500805 3.715877 1.402319 22 C 5.974663 4.402998 3.771831 2.451031 2.423274 23 C 6.323359 5.202635 4.267069 1.428785 2.798436 24 C 5.543061 4.941243 3.762504 2.451249 2.423671 25 C 4.160278 3.761464 2.485449 3.716704 1.401727 26 C 3.859489 6.240257 5.743359 10.265288 6.745776 27 C 4.866626 7.228131 6.539034 10.498288 7.350820 28 C 6.121621 8.521687 7.892628 11.833072 8.731372 29 C 6.573476 8.984479 8.541452 12.883170 9.530691 30 C 5.869475 8.216544 7.954876 12.703421 9.079554 31 C 4.527813 6.854598 6.602071 11.463143 7.750869 32 H 6.759422 7.933934 7.028289 8.802186 7.101193 33 H 5.717105 7.619332 7.196389 11.226283 8.045600 34 H 2.415869 4.162324 3.143884 7.081877 3.755626 35 H 2.119570 4.263801 4.330266 9.794548 5.698373 36 H 3.489694 1.080627 2.214928 6.602421 2.938604 37 H 4.822968 2.738208 2.727215 4.581724 2.162429 38 H 6.861617 5.066313 4.645806 2.673716 3.406688 39 H 6.186143 5.880512 4.632273 2.674464 3.407188 40 H 3.783865 4.032670 2.686573 4.591112 2.151921 41 H 4.882458 7.122137 6.258306 9.733797 6.883861 42 H 7.638047 10.051603 9.618442 13.901025 10.601604 43 H 6.515984 8.779868 8.658702 13.598175 9.857814 44 H 3.376878 5.137167 4.989816 9.834933 6.099428 45 H 2.549790 3.919678 3.513451 8.078007 4.446044 46 H 2.763806 4.789434 4.190588 8.591706 5.093836 47 H 2.690440 4.478878 4.403836 9.460202 5.597781 48 H 3.434686 5.702712 5.405130 10.253222 6.532348 21 22 23 24 25 21 C 0.000000 22 C 1.384609 0.000000 23 C 2.410202 1.401949 0.000000 24 C 2.789458 2.427381 1.401007 0.000000 25 C 2.414886 2.789215 2.410105 1.385632 0.000000 26 C 8.017761 9.056008 9.007541 7.899861 6.692086 27 C 8.682600 9.587560 9.339119 8.117300 7.035211 28 C 10.065854 10.970887 10.698345 9.455175 8.397884 29 C 10.828046 11.832349 11.686351 10.498595 9.360482 30 C 10.310923 11.414935 11.431997 10.339377 9.112570 31 C 8.956814 10.084797 10.163235 9.122816 7.864058 32 H 7.878655 8.311071 8.020806 7.251503 6.760802 33 H 9.063079 10.017467 10.065231 9.160441 8.112496 34 H 5.088828 5.983230 5.828058 4.710046 3.514718 35 H 6.796582 8.065866 8.395384 7.541298 6.167619 36 H 2.929341 4.249080 5.270820 5.284752 4.288543 37 H 1.085068 2.132907 3.388601 3.874296 3.403150 38 H 2.146764 1.084614 2.158776 3.409695 3.873800 39 H 3.874196 3.409970 2.158013 1.084746 2.147981 40 H 3.396837 3.873463 3.393700 2.142548 1.084274 41 H 8.234160 9.024822 8.644806 7.370074 6.388724 42 H 11.905717 12.898958 12.724172 11.516005 10.399908 43 H 11.042280 12.198229 12.298444 11.252145 9.993033 44 H 7.062209 8.213831 8.521011 7.745696 6.515564 45 H 5.387570 6.481684 6.773521 6.054198 4.868801 46 H 6.447888 7.439279 7.323451 6.170480 4.937513 47 H 6.791349 7.952500 8.113845 7.153398 5.838530 48 H 7.835253 8.941039 8.945026 7.835686 6.551662 26 27 28 29 30 26 C 0.000000 27 C 1.395051 0.000000 28 C 2.408469 1.386026 0.000000 29 C 2.827166 2.429387 1.385699 0.000000 30 C 2.444267 2.786370 2.382046 1.390840 0.000000 31 C 1.396053 2.380444 2.723253 2.395702 1.385008 32 H 5.622074 5.606512 6.425771 7.189231 7.202151 33 H 3.133096 3.648251 4.055305 4.050684 3.581998 34 H 3.192428 3.610475 4.995079 5.875662 5.630603 35 H 2.763053 4.040610 4.998128 5.055205 4.102267 36 H 7.295496 8.304886 9.593402 10.026134 9.214005 37 H 8.323101 9.129271 10.499214 11.147452 10.505736 38 H 10.034477 10.611848 11.997065 12.828660 12.364857 39 H 8.121583 8.153680 9.437327 10.573450 10.556419 40 H 5.873398 6.099106 7.439735 8.452211 8.296902 41 H 2.146948 1.082869 2.148127 3.405074 3.869155 42 H 3.911106 3.405894 2.148261 1.084135 2.164107 43 H 3.411627 3.870263 3.379894 2.164140 1.084420 44 H 2.740785 3.989816 4.927734 4.983778 4.049174 45 H 3.459615 4.486165 5.710701 6.134215 5.430272 46 H 3.318807 3.648591 4.730909 5.437567 5.220983 47 H 4.004631 4.723290 5.636951 5.959731 5.406247 48 H 2.663610 3.188758 3.926203 4.235321 3.847644 31 32 33 34 35 31 C 0.000000 32 H 6.467874 0.000000 33 H 3.085751 4.161998 0.000000 34 H 4.429377 5.020114 4.957533 0.000000 35 H 2.830892 7.117830 4.767317 3.470911 0.000000 36 H 7.854076 8.741156 8.547601 5.205190 5.207757 37 H 9.128410 8.351692 9.249729 5.619251 6.808185 38 H 11.018868 9.070224 10.859997 7.008173 8.933395 39 H 9.417332 7.289731 9.427911 4.999098 8.080619 40 H 7.107754 6.395232 7.523621 2.726667 5.628842 41 H 3.369023 5.267452 4.210961 3.172909 4.520639 42 H 3.389588 7.969825 4.818046 6.930085 6.062209 43 H 2.135826 7.991790 4.090718 6.551183 4.574638 44 H 2.805000 5.153664 2.682977 3.636896 2.558935 45 H 4.103360 4.596430 3.789275 2.549019 3.023249 46 H 4.245328 7.400526 6.229188 2.638267 3.062202 47 H 4.427383 8.584330 6.815824 3.868042 2.513864 48 H 3.064602 7.872553 5.714903 3.737179 2.475408 36 37 38 39 40 36 H 0.000000 37 H 2.309453 0.000000 38 H 4.709116 2.457134 0.000000 39 H 6.298798 4.959003 4.305237 0.000000 40 H 4.760791 4.299890 4.958060 2.472529 0.000000 41 H 8.199208 8.792021 10.071335 7.304202 5.406368 42 H 11.089374 12.230814 13.900434 11.549411 9.471544 43 H 9.728538 11.153664 13.116570 11.521511 9.219500 44 H 6.031234 7.079374 9.021755 8.258386 6.075567 45 H 4.828021 5.497704 7.302305 6.623540 4.558710 46 H 5.798913 6.878106 8.463062 6.401469 4.062085 47 H 5.367220 6.969737 8.879557 7.576585 5.185041 48 H 6.698142 8.110435 9.929027 8.104500 5.716625 41 42 43 44 45 41 H 0.000000 42 H 4.290525 0.000000 43 H 4.953124 2.522054 0.000000 44 H 4.476114 5.983565 4.527682 0.000000 45 H 4.562301 7.193118 6.081607 1.772513 0.000000 46 H 3.486484 6.393145 6.056907 4.760860 4.400894 47 H 4.890119 6.874222 5.987093 4.906088 4.820685 48 H 3.551096 5.132484 4.545152 4.412833 4.734972 46 47 48 46 H 0.000000 47 H 1.775685 0.000000 48 H 1.775103 1.771226 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302760 0.0728530 0.0657521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8325103021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000604 -0.001425 0.002470 Rot= 1.000000 0.000070 0.000011 -0.000015 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 3.33D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2789 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2956 929. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75141873 A.U. after 8 cycles NFock= 8 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 -0.000016463 0.000041938 0.000034870 2 9 -0.000044493 0.000055562 -0.000022924 3 9 0.000043611 -0.000018775 -0.000026101 4 8 0.000070900 0.000030007 0.000117997 5 7 0.000090824 -0.000024151 0.000027360 6 7 0.000008062 -0.000031594 -0.000021982 7 7 0.000114376 -0.000005277 -0.000071700 8 7 -0.000132197 -0.000168795 0.000150710 9 7 0.000082621 -0.000005901 0.000018445 10 6 -0.000056750 0.000074525 0.000039060 11 6 -0.000044933 0.000126797 0.000018098 12 6 -0.000045304 0.000107648 0.000058210 13 6 0.000063354 0.000020732 -0.000123319 14 6 -0.000102997 -0.000102927 0.000081748 15 6 -0.000068344 -0.000037101 -0.000025766 16 6 -0.000159926 -0.000083725 0.000047462 17 6 -0.000047056 0.000008782 0.000000001 18 6 -0.000023653 0.000002677 -0.000092901 19 6 -0.000142638 -0.000013188 -0.000020495 20 6 -0.000014195 0.000002152 -0.000022918 21 6 -0.000021532 0.000004520 0.000057978 22 6 -0.000034478 0.000011406 0.000059408 23 6 0.000066782 0.000005827 -0.000033113 24 6 0.000030101 -0.000009015 -0.000030901 25 6 0.000042854 -0.000024965 -0.000034923 26 6 -0.000056792 0.000124313 -0.000064477 27 6 -0.000001816 -0.000000527 -0.000002186 28 6 -0.000011766 0.000013111 -0.000008303 29 6 -0.000033618 0.000014335 0.000025685 30 6 -0.000017090 0.000020514 0.000007247 31 6 0.000065693 -0.000133940 -0.000058697 32 1 -0.000003393 -0.000010875 -0.000005752 33 1 0.000018495 0.000023489 0.000023337 34 1 0.000391300 0.000013647 -0.000038716 35 1 0.000006442 -0.000076818 0.000038217 36 1 -0.000017456 0.000002392 -0.000008137 37 1 0.000013223 -0.000021256 0.000012806 38 1 -0.000014701 0.000002432 0.000000323 39 1 0.000001186 -0.000001805 -0.000017148 40 1 -0.000000636 -0.000011366 0.000024039 41 1 -0.000009902 0.000004946 -0.000015082 42 1 0.000003555 0.000001994 -0.000007626 43 1 0.000004677 0.000001380 0.000001488 44 1 0.000028188 0.000023175 -0.000009059 45 1 -0.000001792 0.000066151 -0.000065544 46 1 -0.000029178 -0.000030400 -0.000032696 47 1 0.000009269 0.000019411 0.000003293 48 1 -0.000002414 -0.000011462 0.000012683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391300 RMS 0.000062184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786333 RMS 0.000127083 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= -3.97D-06 DEPred=-4.84D-06 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 1.7838D-01 4.2924D-02 Trust test= 8.21D-01 RLast= 1.43D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00330 0.00578 0.00722 0.00816 Eigenvalues --- 0.01028 0.01175 0.01266 0.01516 0.01568 Eigenvalues --- 0.01716 0.01800 0.01824 0.02029 0.02070 Eigenvalues --- 0.02080 0.02137 0.02145 0.02155 0.02174 Eigenvalues --- 0.02183 0.02183 0.02205 0.02212 0.02218 Eigenvalues --- 0.02233 0.02236 0.02241 0.02251 0.02262 Eigenvalues --- 0.02265 0.02270 0.02372 0.02472 0.02507 Eigenvalues --- 0.02740 0.02893 0.04173 0.04468 0.05012 Eigenvalues --- 0.05394 0.05560 0.05621 0.05644 0.05904 Eigenvalues --- 0.06830 0.07389 0.08503 0.09564 0.12722 Eigenvalues --- 0.15679 0.15720 0.15893 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16010 0.16013 0.16023 0.16241 0.16835 Eigenvalues --- 0.18471 0.18808 0.20342 0.21807 0.22029 Eigenvalues --- 0.22294 0.22722 0.22926 0.23479 0.23586 Eigenvalues --- 0.23850 0.24068 0.24578 0.24874 0.24985 Eigenvalues --- 0.24998 0.25000 0.25096 0.25773 0.25823 Eigenvalues --- 0.26274 0.27466 0.29126 0.29339 0.30180 Eigenvalues --- 0.30410 0.32057 0.33453 0.34410 0.34424 Eigenvalues --- 0.34498 0.34549 0.34584 0.34759 0.35328 Eigenvalues --- 0.35399 0.35419 0.35452 0.35481 0.35495 Eigenvalues --- 0.35643 0.35786 0.35860 0.35906 0.36005 Eigenvalues --- 0.37308 0.38996 0.41134 0.41733 0.42460 Eigenvalues --- 0.42939 0.43167 0.45372 0.45548 0.46592 Eigenvalues --- 0.46736 0.46843 0.47017 0.47089 0.47610 Eigenvalues --- 0.47754 0.48117 0.48405 0.49886 0.52073 Eigenvalues --- 0.52669 0.53743 0.54476 0.56536 0.59636 Eigenvalues --- 0.63393 0.64484 1.26571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.98233871D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60883 0.17377 0.36986 -0.04728 2.95115 RFO-DIIS coefs: -0.98280 -0.70956 -0.50090 -0.86307 Iteration 1 RMS(Cart)= 0.00080335 RMS(Int)= 0.00000991 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27766 0.00006 -0.00007 -0.00003 -0.00009 3.27757 R2 3.23738 -0.00007 0.00004 -0.00006 -0.00003 3.23735 R3 2.55600 0.00004 0.00003 -0.00002 0.00001 2.55601 R4 2.53789 0.00005 0.00002 -0.00005 -0.00003 2.53787 R5 2.65008 0.00037 0.00017 -0.00008 0.00008 2.65016 R6 1.84798 -0.00011 -0.00003 0.00015 0.00012 1.84810 R7 2.54845 -0.00002 -0.00002 -0.00004 -0.00005 2.54840 R8 2.54048 0.00013 -0.00001 0.00005 0.00004 2.54053 R9 2.72997 0.00019 -0.00008 0.00010 0.00002 2.72999 R10 2.49599 0.00003 0.00001 0.00000 0.00001 2.49600 R11 2.56469 0.00000 -0.00005 0.00007 0.00002 2.56470 R12 2.49727 0.00005 -0.00003 0.00000 -0.00002 2.49724 R13 2.46506 0.00003 -0.00009 0.00016 0.00007 2.46513 R14 2.60328 -0.00001 -0.00010 0.00007 -0.00004 2.60324 R15 2.19670 0.00007 -0.00004 0.00006 0.00001 2.19671 R16 2.04451 -0.00001 -0.00001 0.00001 -0.00001 2.04451 R17 2.04312 -0.00002 0.00003 -0.00004 -0.00001 2.04311 R18 2.93315 0.00027 -0.00018 0.00028 0.00011 2.93325 R19 2.06207 -0.00000 0.00006 -0.00009 -0.00003 2.06204 R20 2.06240 -0.00008 0.00011 -0.00013 -0.00002 2.06238 R21 2.95400 0.00077 -0.00033 0.00053 0.00020 2.95420 R22 2.87854 0.00018 0.00004 0.00009 0.00014 2.87868 R23 2.89673 0.00008 0.00006 -0.00002 0.00004 2.89677 R24 2.84102 0.00025 -0.00035 0.00036 0.00001 2.84103 R25 2.06659 -0.00006 0.00010 -0.00013 -0.00003 2.06655 R26 2.06455 -0.00001 -0.00001 0.00001 0.00001 2.06456 R27 2.06535 -0.00002 0.00007 -0.00010 -0.00003 2.06532 R28 2.06505 -0.00002 -0.00006 0.00006 0.00000 2.06505 R29 2.59075 0.00002 0.00007 -0.00005 0.00002 2.59077 R30 2.04209 0.00000 -0.00003 0.00003 0.00000 2.04209 R31 2.77544 0.00004 -0.00001 0.00002 0.00000 2.77545 R32 2.70001 -0.00003 0.00013 -0.00018 -0.00005 2.69996 R33 2.65000 0.00008 -0.00013 0.00019 0.00006 2.65006 R34 2.64888 0.00006 -0.00019 0.00025 0.00005 2.64893 R35 2.61653 0.00000 0.00008 -0.00010 -0.00003 2.61651 R36 2.05048 -0.00001 0.00002 -0.00003 -0.00001 2.05047 R37 2.64930 0.00006 -0.00017 0.00023 0.00006 2.64936 R38 2.04962 0.00000 -0.00002 0.00002 0.00001 2.04963 R39 2.64752 0.00003 -0.00010 0.00013 0.00003 2.64755 R40 2.61847 -0.00002 0.00008 -0.00010 -0.00002 2.61845 R41 2.04987 0.00001 -0.00004 0.00005 0.00001 2.04989 R42 2.04898 -0.00002 0.00001 -0.00001 -0.00000 2.04898 R43 2.63626 0.00004 -0.00002 0.00003 0.00001 2.63627 R44 2.63816 0.00001 0.00001 -0.00000 0.00001 2.63817 R45 2.61921 0.00003 -0.00004 0.00007 0.00003 2.61924 R46 2.04633 -0.00002 -0.00003 0.00003 -0.00000 2.04633 R47 2.61859 0.00000 -0.00007 0.00008 0.00002 2.61861 R48 2.62831 -0.00003 0.00004 -0.00005 -0.00001 2.62830 R49 2.04872 0.00001 -0.00002 0.00003 0.00001 2.04873 R50 2.61729 -0.00001 -0.00001 -0.00001 -0.00001 2.61727 R51 2.04926 -0.00000 0.00001 -0.00001 -0.00000 2.04925 A1 1.56505 0.00005 -0.00023 0.00021 -0.00001 1.56505 A2 1.85197 0.00064 0.00101 -0.00066 0.00034 1.85231 A3 1.91396 -0.00004 0.00003 -0.00001 0.00002 1.91398 A4 2.11141 -0.00001 0.00010 -0.00001 0.00008 2.11149 A5 2.25716 0.00005 -0.00011 0.00004 -0.00008 2.25708 A6 1.78798 0.00002 -0.00009 0.00006 -0.00003 1.78795 A7 1.78479 -0.00004 -0.00007 0.00003 -0.00003 1.78476 A8 1.96017 0.00003 -0.00010 0.00003 -0.00007 1.96010 A9 2.00986 0.00004 0.00010 -0.00006 0.00004 2.00990 A10 2.12170 -0.00003 -0.00002 -0.00002 -0.00004 2.12166 A11 2.15159 -0.00002 -0.00007 0.00008 0.00001 2.15160 A12 1.92818 0.00002 0.00004 -0.00002 0.00000 1.92818 A13 2.14570 0.00001 0.00012 -0.00014 -0.00004 2.14567 A14 2.20924 -0.00003 -0.00010 0.00016 0.00004 2.20929 A15 1.96536 0.00014 0.00013 -0.00010 0.00003 1.96539 A16 1.89970 -0.00008 -0.00027 0.00026 -0.00000 1.89970 A17 1.85857 -0.00005 -0.00002 0.00013 0.00010 1.85868 A18 1.92959 -0.00001 -0.00005 0.00003 -0.00003 1.92956 A19 1.91265 -0.00003 0.00004 -0.00006 -0.00002 1.91263 A20 1.89555 0.00001 0.00017 -0.00027 -0.00009 1.89546 A21 1.91713 -0.00015 -0.00023 0.00024 -0.00001 1.91712 A22 1.92539 0.00037 -0.00004 0.00025 0.00019 1.92558 A23 1.87263 -0.00008 0.00041 -0.00024 0.00018 1.87281 A24 1.90749 0.00009 -0.00028 0.00028 -0.00001 1.90748 A25 1.91411 0.00005 0.00014 -0.00032 -0.00018 1.91394 A26 1.92688 -0.00028 0.00003 -0.00021 -0.00017 1.92671 A27 1.94547 -0.00010 0.00041 -0.00038 0.00001 1.94548 A28 1.92523 0.00079 -0.00050 0.00055 0.00004 1.92527 A29 1.88564 -0.00026 -0.00007 0.00008 0.00002 1.88566 A30 1.91120 -0.00040 -0.00029 0.00041 0.00008 1.91128 A31 1.90379 0.00014 0.00029 -0.00031 -0.00003 1.90376 A32 1.89145 -0.00016 0.00024 -0.00036 -0.00012 1.89133 A33 1.92324 0.00008 0.00007 -0.00005 0.00001 1.92325 A34 1.92655 -0.00003 0.00003 -0.00003 0.00000 1.92656 A35 1.93062 0.00000 0.00003 -0.00002 -0.00001 1.93062 A36 1.89687 -0.00002 -0.00009 0.00009 0.00001 1.89688 A37 1.89616 -0.00003 -0.00003 0.00005 -0.00000 1.89615 A38 1.88955 0.00000 0.00002 -0.00002 -0.00001 1.88954 A39 1.98221 -0.00008 0.00030 -0.00020 0.00005 1.98226 A40 2.14420 -0.00033 0.00017 0.00007 0.00018 2.14439 A41 2.15650 0.00040 -0.00030 0.00013 -0.00023 2.15628 A42 1.92759 -0.00003 0.00016 -0.00015 -0.00000 1.92759 A43 2.10651 -0.00000 -0.00010 0.00005 -0.00005 2.10646 A44 2.24884 0.00003 -0.00006 0.00011 0.00006 2.24889 A45 1.98965 0.00003 -0.00007 0.00011 0.00003 1.98968 A46 2.08890 -0.00003 -0.00002 -0.00001 -0.00003 2.08887 A47 2.20456 0.00000 0.00010 -0.00010 0.00000 2.20456 A48 2.11437 0.00005 0.00010 -0.00014 -0.00004 2.11433 A49 2.09350 -0.00004 0.00001 -0.00001 -0.00000 2.09350 A50 2.07531 -0.00000 -0.00010 0.00015 0.00004 2.07535 A51 2.10841 -0.00001 0.00007 -0.00009 -0.00002 2.10839 A52 2.09843 0.00003 -0.00010 0.00014 0.00003 2.09846 A53 2.07619 -0.00002 0.00004 -0.00005 -0.00001 2.07618 A54 2.09003 -0.00002 0.00009 -0.00012 -0.00004 2.09000 A55 2.09951 -0.00001 0.00008 -0.00010 -0.00002 2.09950 A56 2.09359 0.00002 -0.00017 0.00023 0.00005 2.09365 A57 2.09370 -0.00002 0.00009 -0.00015 -0.00005 2.09365 A58 2.09516 -0.00001 0.00011 -0.00012 -0.00001 2.09514 A59 2.09432 0.00003 -0.00020 0.00027 0.00007 2.09439 A60 2.08980 -0.00002 0.00014 -0.00018 -0.00004 2.08976 A61 2.09356 0.00002 -0.00017 0.00023 0.00006 2.09361 A62 2.09982 -0.00001 0.00003 -0.00005 -0.00002 2.09981 A63 2.10845 0.00001 0.00001 -0.00002 -0.00001 2.10844 A64 2.08319 0.00000 -0.00013 0.00019 0.00006 2.08325 A65 2.09151 -0.00002 0.00012 -0.00016 -0.00005 2.09146 A66 2.10010 -0.00002 0.00006 0.00001 0.00004 2.10014 A67 2.14007 0.00008 -0.00003 0.00005 -0.00001 2.14006 A68 2.04291 -0.00006 0.00003 -0.00005 -0.00003 2.04288 A69 2.09437 0.00003 -0.00002 0.00004 0.00002 2.09439 A70 2.08675 -0.00001 0.00007 -0.00010 -0.00004 2.08671 A71 2.10206 -0.00002 -0.00001 0.00005 0.00003 2.10209 A72 2.06984 0.00000 -0.00002 0.00004 0.00002 2.06985 A73 2.07631 0.00001 -0.00005 0.00006 0.00001 2.07632 A74 2.13704 -0.00001 0.00007 -0.00010 -0.00003 2.13701 A75 2.06241 -0.00000 -0.00006 0.00009 0.00003 2.06244 A76 2.10103 -0.00000 0.00004 -0.00006 -0.00002 2.10101 A77 2.11975 0.00000 0.00002 -0.00003 -0.00001 2.11974 A78 2.08256 0.00001 0.00004 -0.00007 -0.00003 2.08253 A79 2.11940 -0.00001 0.00000 -0.00001 -0.00001 2.11939 A80 2.08122 -0.00000 -0.00004 0.00008 0.00004 2.08126 A81 2.08244 0.00006 0.00004 -0.00008 -0.00005 2.08240 A82 2.05366 -0.00010 0.00001 -0.00000 0.00000 2.05366 A83 2.14708 0.00004 -0.00004 0.00008 0.00004 2.14713 A84 3.14052 0.00008 0.00026 0.00076 0.00102 3.14154 A85 3.14283 -0.00006 -0.00070 -0.00145 -0.00215 3.14068 D1 0.00176 -0.00001 -0.00047 -0.00025 -0.00073 0.00103 D2 3.11923 -0.00011 -0.00001 -0.00037 -0.00040 3.11883 D3 0.00658 -0.00001 0.00010 0.00051 0.00060 0.00718 D4 -3.11325 0.00002 0.00015 0.00027 0.00042 -3.11283 D5 1.27419 0.00002 0.00033 -0.00046 -0.00014 1.27405 D6 -0.82963 -0.00023 0.00087 -0.00112 -0.00024 -0.82987 D7 -2.92936 -0.00006 0.00061 -0.00086 -0.00025 -2.92961 D8 0.00288 -0.00000 0.00010 -0.00001 0.00007 0.00295 D9 3.10899 0.00002 0.00004 0.00058 0.00066 3.10966 D10 -0.00421 0.00003 0.00033 0.00020 0.00053 -0.00368 D11 -3.13476 0.00002 -0.00014 0.00002 -0.00013 -3.13489 D12 -3.10648 0.00001 0.00029 -0.00046 -0.00014 -3.10661 D13 0.04616 -0.00001 -0.00017 -0.00063 -0.00079 0.04537 D14 -1.56933 0.00002 0.00020 0.00027 0.00046 -1.56887 D15 2.56783 -0.00001 0.00038 0.00011 0.00048 2.56831 D16 0.52732 0.00004 0.00030 0.00022 0.00053 0.52785 D17 1.52907 0.00005 0.00020 0.00099 0.00119 1.53026 D18 -0.61696 0.00001 0.00038 0.00083 0.00120 -0.61576 D19 -2.65746 0.00007 0.00030 0.00094 0.00125 -2.65621 D20 -0.00072 -0.00003 -0.00048 -0.00018 -0.00066 -0.00138 D21 3.13266 0.00002 0.00017 0.00006 0.00023 3.13290 D22 -0.00169 0.00004 0.00067 0.00030 0.00096 -0.00073 D23 -3.13492 0.00000 0.00001 0.00005 0.00005 -3.13486 D24 0.00346 -0.00004 -0.00056 -0.00029 -0.00085 0.00261 D25 3.13351 -0.00003 -0.00006 -0.00010 -0.00017 3.13334 D26 -0.00965 0.00002 0.00071 -0.00007 0.00065 -0.00901 D27 -3.12693 0.00014 0.00030 0.00004 0.00031 -3.12662 D28 0.01506 -0.00004 -0.00065 0.00048 -0.00017 0.01488 D29 -3.13875 -0.00006 -0.00055 0.00027 -0.00028 -3.13903 D30 0.92528 -0.00018 0.00059 -0.00041 0.00018 0.92546 D31 3.03989 0.00023 0.00018 0.00022 0.00040 3.04029 D32 -1.12873 -0.00002 0.00013 -0.00006 0.00007 -1.12866 D33 3.05449 -0.00019 0.00030 -0.00011 0.00018 3.05467 D34 -1.11408 0.00023 -0.00011 0.00051 0.00040 -1.11368 D35 1.00048 -0.00003 -0.00016 0.00023 0.00007 1.00055 D36 -1.13990 -0.00019 0.00051 -0.00047 0.00004 -1.13986 D37 0.97471 0.00022 0.00010 0.00016 0.00026 0.97498 D38 3.08928 -0.00004 0.00005 -0.00012 -0.00007 3.08921 D39 -1.05362 0.00001 -0.00010 -0.00014 -0.00024 -1.05386 D40 1.07349 -0.00002 -0.00063 0.00050 -0.00011 1.07338 D41 3.13809 0.00007 -0.00064 0.00042 -0.00022 3.13786 D42 3.11998 -0.00009 0.00043 -0.00077 -0.00035 3.11963 D43 -1.03609 -0.00012 -0.00010 -0.00012 -0.00022 -1.03631 D44 1.02850 -0.00003 -0.00011 -0.00021 -0.00033 1.02817 D45 1.01319 -0.00003 0.00042 -0.00042 -0.00001 1.01317 D46 3.14030 -0.00006 -0.00012 0.00023 0.00012 3.14042 D47 -1.07829 0.00003 -0.00013 0.00014 0.00001 -1.07829 D48 -0.01309 0.00014 -0.00057 0.00019 -0.00037 -0.01346 D49 -3.13807 0.00012 -0.00025 -0.00029 -0.00054 -3.13862 D50 2.06848 -0.00006 -0.00053 0.00015 -0.00037 2.06811 D51 -1.05650 -0.00008 -0.00022 -0.00033 -0.00055 -1.05705 D52 -2.11187 -0.00009 -0.00077 0.00016 -0.00061 -2.11248 D53 1.04633 -0.00011 -0.00045 -0.00032 -0.00078 1.04555 D54 1.00467 0.00032 -0.00062 0.00055 -0.00006 1.00461 D55 3.09995 0.00032 -0.00064 0.00061 -0.00004 3.09991 D56 -1.09233 0.00031 -0.00060 0.00054 -0.00006 -1.09239 D57 -1.13054 -0.00033 -0.00001 -0.00017 -0.00017 -1.13070 D58 0.96474 -0.00033 -0.00003 -0.00012 -0.00015 0.96459 D59 3.05565 -0.00034 0.00002 -0.00018 -0.00016 3.05548 D60 3.08539 0.00003 -0.00027 0.00022 -0.00005 3.08534 D61 -1.10252 0.00003 -0.00029 0.00027 -0.00003 -1.10255 D62 0.98838 0.00001 -0.00025 0.00021 -0.00004 0.98834 D63 2.38364 -0.00008 -0.00045 0.00004 -0.00042 2.38322 D64 -0.78448 -0.00020 0.00004 -0.00009 -0.00006 -0.78454 D65 -1.75229 0.00004 -0.00055 0.00020 -0.00034 -1.75263 D66 1.36277 -0.00008 -0.00005 0.00008 0.00003 1.36280 D67 0.32262 -0.00012 -0.00025 -0.00015 -0.00040 0.32222 D68 -2.84550 -0.00024 0.00025 -0.00028 -0.00003 -2.84554 D69 -0.01344 0.00003 0.00029 -0.00066 -0.00038 -0.01381 D70 3.14132 0.00006 0.00018 -0.00044 -0.00026 3.14106 D71 3.10413 -0.00001 0.00022 -0.00041 -0.00019 3.10394 D72 -0.02430 0.00002 0.00011 -0.00018 -0.00007 -0.02437 D73 2.86437 0.00002 0.00018 -0.00022 -0.00004 2.86433 D74 -0.27728 0.00000 0.00012 -0.00015 -0.00003 -0.27731 D75 -0.29106 -0.00001 0.00030 -0.00046 -0.00016 -0.29122 D76 2.85047 -0.00003 0.00024 -0.00038 -0.00015 2.85032 D77 3.13162 -0.00002 -0.00006 0.00010 0.00003 3.13165 D78 -0.02913 -0.00001 -0.00012 0.00019 0.00007 -0.02907 D79 -0.00991 0.00000 -0.00000 0.00002 0.00002 -0.00989 D80 3.11252 0.00001 -0.00006 0.00012 0.00006 3.11258 D81 -3.13477 0.00002 0.00010 -0.00013 -0.00004 -3.13480 D82 -0.00189 0.00001 0.00018 -0.00025 -0.00007 -0.00197 D83 0.00676 -0.00000 0.00003 -0.00006 -0.00003 0.00674 D84 3.13964 -0.00001 0.00011 -0.00018 -0.00006 3.13957 D85 0.00635 -0.00000 -0.00003 0.00002 -0.00002 0.00633 D86 3.13819 0.00001 -0.00004 0.00009 0.00004 3.13823 D87 -3.11633 -0.00001 0.00002 -0.00008 -0.00006 -3.11638 D88 0.01552 -0.00000 0.00001 -0.00001 0.00000 0.01552 D89 3.13823 0.00001 0.00002 0.00006 0.00009 3.13831 D90 0.00046 0.00000 0.00006 -0.00003 0.00003 0.00049 D91 0.00635 0.00000 0.00003 -0.00000 0.00003 0.00638 D92 -3.13142 -0.00001 0.00007 -0.00009 -0.00003 -3.13145 D93 -3.14132 -0.00001 0.00001 -0.00010 -0.00010 -3.14142 D94 0.00387 -0.00000 -0.00005 0.00001 -0.00004 0.00383 D95 -0.00356 -0.00000 -0.00003 -0.00001 -0.00004 -0.00360 D96 -3.14156 0.00000 -0.00009 0.00010 0.00002 -3.14154 D97 -0.00011 0.00000 -0.00002 0.00005 0.00004 -0.00008 D98 -3.13295 0.00001 -0.00008 0.00017 0.00007 -3.13287 D99 3.13787 -0.00001 0.00003 -0.00006 -0.00002 3.13785 D100 0.00503 0.00000 -0.00004 0.00006 0.00002 0.00505 D101 -3.12569 -0.00001 0.00008 -0.00013 -0.00006 -3.12575 D102 0.01582 -0.00001 -0.00004 0.00001 -0.00002 0.01580 D103 0.00019 0.00001 -0.00021 0.00033 0.00011 0.00030 D104 -3.14148 0.00001 -0.00033 0.00047 0.00015 -3.14134 D105 -0.01361 0.00002 -0.00037 0.00043 0.00006 -0.01356 D106 3.12590 0.00000 0.00006 -0.00001 0.00003 3.12593 D107 -3.13911 0.00000 -0.00010 -0.00003 -0.00012 -3.13922 D108 0.00040 -0.00002 0.00033 -0.00048 -0.00014 0.00026 D109 3.14070 0.00000 0.00007 -0.00008 -0.00001 3.14069 D110 -0.00052 -0.00000 -0.00003 0.00002 -0.00002 -0.00054 D111 -0.00081 -0.00000 0.00016 -0.00022 -0.00005 -0.00086 D112 3.14115 -0.00000 0.00006 -0.00012 -0.00006 3.14110 D113 -3.14096 -0.00001 0.00008 -0.00014 -0.00006 -3.14102 D114 0.00072 -0.00000 -0.00005 0.00004 -0.00000 0.00072 D115 0.00025 -0.00000 0.00018 -0.00024 -0.00005 0.00020 D116 -3.14125 -0.00000 0.00005 -0.00005 0.00001 -3.14124 D117 0.00033 -0.00000 -0.00007 0.00009 0.00003 0.00036 D118 -3.14055 0.00000 -0.00005 0.00011 0.00005 -3.14049 D119 -3.14136 -0.00000 0.00004 -0.00009 -0.00003 -3.14139 D120 0.00095 -0.00000 0.00007 -0.00008 -0.00000 0.00095 D121 3.13887 -0.00001 0.00022 -0.00017 0.00005 3.13892 D122 -0.00067 0.00001 -0.00019 0.00027 0.00007 -0.00060 D123 -0.00342 -0.00001 0.00020 -0.00018 0.00002 -0.00340 D124 3.14022 0.00001 -0.00021 0.00026 0.00004 3.14027 Item Value Threshold Converged? Maximum Force 0.000786 0.000002 NO RMS Force 0.000127 0.000001 NO Maximum Displacement 0.003314 0.000006 NO RMS Displacement 0.000803 0.000004 NO Predicted change in Energy=-1.334804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979214 7.942476 6.680806 2 9 0 -1.992870 10.825300 2.809484 3 9 0 2.381557 9.367807 -0.036714 4 8 0 1.068378 8.407383 4.471816 5 7 0 1.119229 11.178016 5.103108 6 7 0 2.122362 10.896752 5.959386 7 7 0 2.715468 12.580522 4.572367 8 7 0 -0.495999 7.382096 6.482554 9 7 0 3.787813 4.276563 11.977088 10 6 0 3.053064 11.763072 5.601807 11 6 0 1.489845 12.178464 4.285106 12 6 0 -0.109436 10.418380 5.121871 13 6 0 -0.062455 9.184346 4.181492 14 6 0 -1.364583 8.340388 4.371475 15 6 0 -1.384400 7.122330 3.441024 16 6 0 -1.487021 7.883986 5.798689 17 6 0 -2.193517 7.249846 8.036449 18 6 0 -0.869933 7.024346 7.759232 19 6 0 2.997468 4.743230 11.263739 20 6 0 0.123261 6.443779 8.672249 21 6 0 -0.114488 6.372935 10.052481 22 6 0 0.821807 5.813516 10.905421 23 6 0 2.026458 5.317763 10.387153 24 6 0 2.279421 5.390023 9.011052 25 6 0 1.333343 5.948680 8.166785 26 6 0 0.064344 9.646420 2.735481 27 6 0 1.178954 9.288497 1.976721 28 6 0 1.296391 9.728343 0.667577 29 6 0 0.337375 10.524432 0.062007 30 6 0 -0.779378 10.888541 0.806792 31 6 0 -0.894948 10.448772 2.115025 32 1 0 4.008029 11.809541 6.108169 33 1 0 0.843545 12.579669 3.516827 34 1 0 0.880778 7.961548 5.321795 35 1 0 -2.220134 8.980969 4.139974 36 1 0 -2.743480 7.031577 8.940695 37 1 0 -1.032118 6.774065 10.470108 38 1 0 0.630708 5.765791 11.972003 39 1 0 3.211714 5.006176 8.610827 40 1 0 1.524009 5.998037 7.100550 41 1 0 1.948129 8.666798 2.417703 42 1 0 0.463117 10.849286 -0.964647 43 1 0 -1.562494 11.509039 0.385274 44 1 0 -0.935300 11.077123 4.848572 45 1 0 -0.253816 10.088067 6.151979 46 1 0 -0.505287 6.498267 3.617942 47 1 0 -2.280803 6.522653 3.618013 48 1 0 -1.384255 7.437401 2.394652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926529 0.000000 3 F 8.711746 5.418556 0.000000 4 O 4.634521 4.240391 4.793089 0.000000 5 N 5.454823 3.882046 5.593577 2.842099 0.000000 6 N 5.939215 5.182869 6.193390 3.085565 1.348554 7 N 7.641099 5.325130 5.628202 4.487550 2.190134 8 N 2.553368 5.252402 7.397583 2.746190 4.349810 9 N 9.342493 12.662828 13.123634 8.988220 10.099653 10 C 7.221466 5.842767 6.162883 4.059126 2.081035 11 C 6.607228 4.017190 5.231927 3.799151 1.344388 12 C 4.098294 3.009990 5.824066 2.419489 1.444651 13 C 4.036867 2.881257 4.878536 1.402406 2.494088 14 C 2.845765 3.001558 5.875482 2.435951 3.841451 15 C 3.703007 3.805400 5.596362 2.954659 5.047700 16 C 1.734414 4.224045 7.156783 2.926534 4.257582 17 C 1.713133 6.336032 9.518037 4.968547 5.916866 18 C 2.540676 6.340998 8.765887 4.059181 5.316459 19 C 8.182859 11.548571 12.225641 7.954724 9.104265 20 C 3.979609 7.618907 9.460226 4.732084 6.011965 21 C 4.694497 8.707059 10.816254 6.056564 7.007650 22 C 6.068575 9.928977 11.610173 6.941197 7.907791 23 C 6.758911 10.193578 11.188653 6.742023 7.942717 24 C 6.292719 9.287312 9.884092 5.583525 7.079473 25 C 4.978103 7.971561 8.949111 4.446147 6.064480 26 C 5.266143 2.372207 3.623834 2.357574 3.010686 27 C 6.421102 3.621564 2.346586 2.648412 3.653512 28 C 7.591380 4.075576 1.342981 4.033504 4.669783 29 C 7.840585 3.615134 2.350788 4.945976 5.143070 30 C 6.929836 2.342507 3.607721 4.796118 4.706043 31 C 5.609995 1.352583 4.066197 3.684614 3.676594 32 H 8.006477 6.918153 6.809336 4.784754 3.123161 33 H 6.791746 3.409310 5.030824 4.286085 2.134695 34 H 4.092287 4.771859 5.739645 0.977971 3.232700 35 H 2.847894 2.285478 6.226550 3.354613 4.111689 36 H 2.447939 7.248965 10.598011 6.032742 6.844016 37 H 4.417598 8.718985 11.347862 6.561960 7.268271 38 H 6.765077 10.790438 12.658961 7.963816 8.758571 39 H 7.118598 9.726536 9.720749 5.770053 7.400960 40 H 4.923012 7.354193 7.939225 3.594829 5.566490 41 H 6.555716 4.510444 2.589100 2.249586 3.768911 42 H 8.874241 4.502945 2.595429 5.990356 6.111972 43 H 7.373005 2.555292 4.507603 5.765551 5.436835 44 H 4.166615 2.310790 6.147302 3.359194 2.072693 45 H 3.508706 3.839283 6.764901 2.719530 2.042883 46 H 4.193709 4.646474 5.470342 2.617297 5.171540 47 H 3.447373 4.387414 6.571874 3.936775 5.952994 48 H 4.601099 3.467039 4.880507 3.357214 5.253130 6 7 8 9 10 6 N 0.000000 7 N 2.260681 0.000000 8 N 4.413879 6.402029 0.000000 9 N 9.100185 11.177457 7.627928 0.000000 10 C 1.320825 1.357181 5.706532 9.860623 0.000000 11 C 2.201381 1.321485 5.637154 11.264426 2.085642 12 C 2.431295 3.599568 3.349614 9.995223 3.469861 13 C 3.296463 4.404958 2.954819 9.984098 4.286441 14 C 4.606001 5.887776 2.475766 10.045258 5.722244 15 C 5.734614 6.919589 3.179251 10.378562 6.774699 16 C 4.704278 6.420454 1.304488 8.888757 5.974817 17 C 6.020044 8.032068 2.305135 7.755344 7.336437 18 C 5.214289 7.340457 1.377577 6.858222 6.519196 19 C 8.171157 10.309080 6.482874 1.162450 9.018800 20 C 5.584353 7.822288 2.461439 5.389595 6.804869 21 C 6.497834 8.750682 3.729388 4.829787 7.674338 22 C 7.210686 9.459698 4.874300 3.508261 8.276717 23 C 7.123162 9.329209 5.086271 2.591209 8.092927 24 C 6.297729 8.461402 4.250249 3.508904 7.268922 25 C 5.475269 7.668861 2.870158 4.831025 6.583593 26 C 4.023970 4.360225 4.413808 11.318431 4.650643 27 C 4.397514 4.464940 5.171302 11.486207 4.772531 28 C 5.481848 5.039454 6.521618 12.799770 5.618954 29 C 6.172834 5.497834 7.196681 13.889224 6.292740 30 C 5.913493 5.408910 6.677555 13.760560 6.200370 31 C 4.907541 4.859835 5.351539 12.541320 5.428796 32 H 2.100252 2.150305 6.326824 9.551883 1.081906 33 H 3.230121 2.149015 6.132266 12.214185 3.145783 34 H 3.250151 5.026197 1.891730 8.143887 4.387347 35 H 5.083085 6.124044 3.319143 10.938337 6.138702 36 H 6.892329 8.925984 3.349102 7.711522 8.193603 37 H 6.877056 9.085301 4.069116 5.633848 8.079558 38 H 8.043840 10.273334 5.832320 3.490722 9.078248 39 H 6.551009 8.598031 4.890980 3.492268 7.398312 40 H 5.065343 7.151252 2.525465 5.645255 6.149786 41 H 4.188863 4.533059 4.913984 10.678972 4.576714 42 H 7.120224 6.223246 8.270557 14.891031 7.117664 43 H 6.709977 6.081183 7.439482 14.673263 6.969944 44 H 3.258181 3.957854 4.064001 10.925711 4.116423 45 H 2.517397 4.186186 2.736825 9.167346 3.747503 46 H 5.633256 6.948238 2.997873 9.656190 6.657007 47 H 6.633448 7.910202 3.482781 10.571052 7.736120 48 H 6.080363 6.928338 4.183659 11.338618 6.977612 11 12 13 14 15 11 C 0.000000 12 C 2.521065 0.000000 13 C 3.374183 1.552211 0.000000 14 C 4.783936 2.540972 1.563296 0.000000 15 C 5.876925 3.913404 2.558856 1.532905 0.000000 16 C 5.440147 2.962934 2.517072 1.503407 2.479765 17 C 7.206318 4.783072 4.810864 3.912601 4.667854 18 C 6.648537 4.365032 4.256506 3.667907 4.349850 19 C 10.308102 8.920916 8.901959 8.914614 9.276624 20 C 7.348550 5.334491 5.264228 4.930259 5.486272 21 C 8.339105 6.377819 6.509627 6.140638 6.773893 22 C 9.208008 7.451271 7.573350 7.338789 7.892880 23 C 9.197399 7.635544 7.604225 7.538156 7.946012 24 C 8.309087 6.790931 6.573121 6.596142 6.888373 25 C 7.341807 5.597440 5.319807 5.234830 5.576414 26 C 3.293119 2.514155 1.523331 2.534566 2.994608 27 C 3.711765 3.581696 2.532382 3.619853 3.661591 28 C 4.373446 4.721571 3.806572 4.767186 4.655100 29 C 4.679591 5.080660 4.350385 5.122326 5.094759 30 C 4.348786 4.392013 3.847968 4.420692 4.635686 31 C 3.659005 3.107905 2.561660 3.123685 3.614285 32 H 3.130641 4.456638 5.212731 6.626921 7.626394 33 H 1.081167 2.855785 3.576428 4.855693 5.895086 34 H 4.384982 2.656411 1.919691 2.467442 3.061473 35 H 4.899896 2.735931 2.167640 1.093574 2.154419 36 H 8.129329 5.743870 5.871313 4.948950 5.665837 37 H 8.591978 6.537279 6.804145 6.305332 7.046517 38 H 10.047332 8.313767 8.535752 8.269085 8.870088 39 H 8.550930 7.245330 6.913487 7.073300 7.233895 40 H 6.791581 5.111042 4.603296 4.612854 4.807807 41 H 4.003625 3.822844 2.724198 3.859771 3.812915 42 H 5.511877 6.128556 5.434243 6.173270 6.059164 43 H 4.997358 5.073092 4.697402 5.096010 5.349070 44 H 2.722458 1.091186 2.188483 2.810983 4.221762 45 H 3.300807 1.091364 2.176270 2.731003 4.174098 46 H 6.057251 4.217320 2.780055 2.167859 1.092517 47 H 6.830153 4.706710 3.510439 2.170559 1.092921 48 H 5.857640 4.236641 2.826972 2.173385 1.092779 16 17 18 19 20 16 C 0.000000 17 C 2.430811 0.000000 18 C 2.227894 1.370976 0.000000 19 C 7.735746 6.606425 5.695774 0.000000 20 C 3.595073 2.534057 1.468704 4.227145 0.000000 21 C 4.718248 3.025841 2.500804 3.715825 1.402349 22 C 5.974633 4.402978 3.771815 2.451001 2.423273 23 C 6.323293 5.202589 4.267021 1.428759 2.798386 24 C 5.543033 4.941251 3.762511 2.451230 2.423678 25 C 4.160258 3.761484 2.485473 3.716658 1.401754 26 C 3.859552 6.240334 5.743363 10.265265 6.745783 27 C 4.866981 7.228414 6.539247 10.498340 7.350986 28 C 6.121874 8.521894 7.892790 11.833159 8.731515 29 C 6.573423 8.984434 8.541398 12.883214 9.530679 30 C 5.869169 8.216315 7.954661 12.703431 9.079432 31 C 4.527477 6.854391 6.601848 11.463118 7.750735 32 H 6.760276 7.935254 7.029837 8.805333 7.103332 33 H 5.717331 7.619564 7.196918 11.227815 8.046511 34 H 2.416592 4.162590 3.143952 7.081289 3.755396 35 H 2.119471 4.263803 4.330178 9.794377 5.698275 36 H 3.489626 1.080630 2.214968 6.602390 2.938668 37 H 4.822968 2.738231 2.727231 4.581671 2.162472 38 H 6.861584 5.066286 4.645785 2.673728 3.406692 39 H 6.186116 5.880518 4.632285 2.674506 3.407201 40 H 3.783907 4.032732 2.686657 4.591053 2.151980 41 H 4.883044 7.122590 6.258679 9.733851 6.884134 42 H 7.637981 10.051538 9.618382 13.901090 10.601592 43 H 6.515502 8.779488 8.658370 13.598178 9.857615 44 H 3.376868 5.137482 4.990112 9.835611 6.099912 45 H 2.550212 3.920353 3.514150 8.078875 4.446885 46 H 2.763996 4.789384 4.190467 8.591139 5.093531 47 H 2.690477 4.478728 4.403629 9.459578 5.597414 48 H 3.434744 5.702627 5.404985 10.252744 6.532083 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410196 1.401983 0.000000 24 C 2.789532 2.427471 1.401023 0.000000 25 C 2.414965 2.789276 2.410082 1.385622 0.000000 26 C 8.017865 9.056092 9.007510 7.899764 6.691988 27 C 8.682821 9.587738 9.339184 8.117323 7.035276 28 C 10.066070 10.971077 10.698428 9.455207 8.397936 29 C 10.828143 11.832456 11.686361 10.498529 9.360389 30 C 10.310943 11.414989 11.431955 10.339238 9.112372 31 C 8.956828 10.084835 10.163167 9.122650 7.863835 32 H 7.880954 8.313721 8.023684 7.254310 6.763248 33 H 9.064003 10.018614 10.066576 9.161837 8.113694 34 H 5.088579 5.982842 5.827524 4.709518 3.514317 35 H 6.796566 8.065818 8.395228 7.541106 6.167428 36 H 2.929415 4.249128 5.270835 5.284807 4.288599 37 H 1.085063 2.132882 3.388596 3.874365 3.403228 38 H 2.146744 1.084617 2.158841 3.409792 3.873865 39 H 3.874277 3.410076 2.158067 1.084753 2.147968 40 H 3.396927 3.873522 3.393668 2.142509 1.084272 41 H 8.234442 9.025030 8.644900 7.370160 6.388902 42 H 11.905816 12.899075 12.724195 11.515950 10.399822 43 H 11.042245 12.198252 12.298376 11.251965 9.992766 44 H 7.062845 8.214523 8.521626 7.746210 6.515996 45 H 5.388463 6.482589 6.774374 6.055015 4.869604 46 H 6.447614 7.438912 7.322946 6.169963 4.937062 47 H 6.791002 7.952067 8.113292 7.152857 5.838049 48 H 7.835033 8.940744 8.944602 7.835243 6.551271 26 27 28 29 30 26 C 0.000000 27 C 1.395056 0.000000 28 C 2.408502 1.386043 0.000000 29 C 2.827175 2.429387 1.385707 0.000000 30 C 2.444294 2.786385 2.382071 1.390834 0.000000 31 C 1.396057 2.380428 2.723250 2.395669 1.385001 32 H 5.621989 5.606085 6.425294 7.188969 7.202229 33 H 3.133944 3.649143 4.056274 4.051665 3.583027 34 H 3.192863 3.610986 4.995602 5.876141 5.631044 35 H 2.763017 4.040796 4.998205 5.054992 4.101794 36 H 7.295612 8.305185 9.593622 10.026106 9.213807 37 H 8.323286 9.129558 10.499491 11.147615 10.505830 38 H 10.034609 10.612054 11.997291 12.828824 12.364985 39 H 8.121422 8.153634 9.437295 10.573330 10.556231 40 H 5.873257 6.099165 7.439767 8.452067 8.296627 41 H 2.146926 1.082869 2.148158 3.405090 3.869170 42 H 3.911120 3.405897 2.148259 1.084140 2.164101 43 H 3.411660 3.870277 3.379911 2.164129 1.084419 44 H 2.740685 3.989584 4.927512 4.983611 4.049180 45 H 3.459586 4.486081 5.710622 6.134141 5.430286 46 H 3.318747 3.649062 4.731182 5.437348 5.220364 47 H 4.004559 4.723732 5.637183 5.959385 5.405388 48 H 2.663525 3.189241 3.926457 4.234974 3.846757 31 32 33 34 35 31 C 0.000000 32 H 6.468081 0.000000 33 H 3.086766 4.161984 0.000000 34 H 4.429769 5.020471 4.958461 0.000000 35 H 2.830368 7.117908 4.767083 3.471537 0.000000 36 H 7.853920 8.742712 8.547889 5.205432 5.207777 37 H 9.128510 8.353778 9.250474 5.619111 6.808259 38 H 11.018981 9.072914 10.861135 7.007792 8.933384 39 H 9.417111 7.292680 9.429468 4.998522 8.080376 40 H 7.107451 6.397559 7.524891 2.726370 5.628632 41 H 3.368996 5.266835 4.211738 3.173384 4.520988 42 H 3.389563 7.969518 4.818979 6.930572 6.061980 43 H 2.135843 7.992030 4.091686 6.551603 4.573992 44 H 2.805126 5.153593 2.682439 3.637154 2.558666 45 H 4.103432 4.596598 3.788972 2.549234 3.023282 46 H 4.244653 7.401410 6.230010 2.639220 3.062193 47 H 4.426508 8.584955 6.816101 3.868964 2.513850 48 H 3.063653 7.872899 5.715356 3.738084 2.475368 36 37 38 39 40 36 H 0.000000 37 H 2.309583 0.000000 38 H 4.709160 2.457091 0.000000 39 H 6.298841 4.959079 4.305358 0.000000 40 H 4.760861 4.299991 4.958122 2.472463 0.000000 41 H 8.199668 8.792356 10.071548 7.304217 5.406591 42 H 11.089318 12.230976 13.900609 11.549305 9.471406 43 H 9.728187 11.153706 13.116681 11.521286 9.219142 44 H 6.031701 7.080067 9.022522 8.258855 6.075913 45 H 4.828819 5.498600 7.303228 6.624308 4.559473 46 H 5.798761 6.877920 8.462703 6.400886 4.061629 47 H 5.366937 6.969478 8.879126 7.575991 5.184581 48 H 6.697975 8.110302 9.928747 8.103988 5.716227 41 42 43 44 45 41 H 0.000000 42 H 4.290549 0.000000 43 H 4.953138 2.522035 0.000000 44 H 4.475819 5.983394 4.527798 0.000000 45 H 4.562169 7.193040 6.081668 1.772434 0.000000 46 H 3.487456 6.392910 6.056044 4.760807 4.401278 47 H 4.891009 6.873836 5.985868 4.905900 4.820979 48 H 3.552004 5.132118 4.543964 4.412580 4.735127 46 47 48 46 H 0.000000 47 H 1.775683 0.000000 48 H 1.775105 1.771207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302454 0.0728488 0.0657507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7724334612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000670 0.000105 0.000011 Rot= 1.000000 0.000000 -0.000009 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1283. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2745 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1281 220. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75141987 A.U. after 7 cycles NFock= 7 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 -0.000038457 -0.000011716 0.000006910 2 9 -0.000044069 0.000073664 -0.000028042 3 9 0.000049538 -0.000020705 -0.000029663 4 8 0.000044625 0.000027527 0.000107304 5 7 0.000047432 0.000012121 0.000025232 6 7 -0.000004094 0.000022265 0.000019053 7 7 0.000067891 0.000074566 0.000027968 8 7 -0.000178394 -0.000202424 0.000143243 9 7 0.000012018 -0.000065146 0.000031056 10 6 0.000007121 -0.000018195 -0.000041539 11 6 -0.000021930 0.000038802 -0.000037651 12 6 -0.000037817 0.000065560 0.000049584 13 6 0.000033218 0.000033318 -0.000108891 14 6 -0.000079368 -0.000088737 0.000103545 15 6 -0.000052441 -0.000025561 -0.000012569 16 6 -0.000057788 -0.000043506 0.000036630 17 6 -0.000035399 0.000039212 0.000022567 18 6 -0.000025258 -0.000011977 -0.000082141 19 6 0.000002548 0.000098554 -0.000048881 20 6 -0.000013799 -0.000002488 -0.000011117 21 6 -0.000011213 0.000008790 0.000030130 22 6 -0.000015553 -0.000006154 0.000033254 23 6 -0.000008654 -0.000038854 0.000000265 24 6 0.000024982 -0.000019476 -0.000012651 25 6 0.000023013 -0.000010624 -0.000021929 26 6 -0.000034531 0.000085181 -0.000053223 27 6 -0.000002246 0.000001491 0.000002904 28 6 -0.000028395 0.000017301 0.000010968 29 6 -0.000021973 0.000008559 0.000013518 30 6 -0.000011898 0.000015315 0.000007774 31 6 0.000063005 -0.000127389 -0.000034681 32 1 -0.000002402 -0.000004697 -0.000003327 33 1 0.000016222 0.000026932 0.000018888 34 1 0.000344966 0.000059941 -0.000109240 35 1 0.000009740 -0.000070604 0.000025970 36 1 -0.000010163 0.000010329 -0.000003272 37 1 0.000009983 -0.000015194 0.000008216 38 1 -0.000008872 -0.000001438 -0.000001739 39 1 -0.000002823 -0.000003352 -0.000009217 40 1 -0.000006194 -0.000005494 0.000022547 41 1 -0.000004475 0.000004193 -0.000015228 42 1 0.000003458 0.000001820 -0.000004389 43 1 0.000003484 0.000001064 0.000004206 44 1 0.000022689 0.000034869 -0.000018844 45 1 0.000003328 0.000060310 -0.000053428 46 1 -0.000030129 -0.000029337 -0.000030890 47 1 0.000001145 0.000012564 0.000006302 48 1 -0.000002072 -0.000011182 0.000014517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344966 RMS 0.000054271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773371 RMS 0.000120363 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.14D-06 DEPred=-1.33D-06 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 4.55D-03 DXNew= 1.7838D-01 1.3642D-02 Trust test= 8.51D-01 RLast= 4.55D-03 DXMaxT set to 1.06D-01 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00329 0.00565 0.00712 0.00820 Eigenvalues --- 0.00949 0.01168 0.01248 0.01516 0.01567 Eigenvalues --- 0.01744 0.01802 0.01968 0.02069 0.02077 Eigenvalues --- 0.02115 0.02144 0.02149 0.02171 0.02183 Eigenvalues --- 0.02183 0.02199 0.02213 0.02215 0.02218 Eigenvalues --- 0.02235 0.02239 0.02250 0.02256 0.02265 Eigenvalues --- 0.02269 0.02321 0.02432 0.02480 0.02509 Eigenvalues --- 0.02880 0.04174 0.04392 0.05012 0.05094 Eigenvalues --- 0.05411 0.05575 0.05626 0.05904 0.06254 Eigenvalues --- 0.06967 0.07414 0.08447 0.09571 0.12725 Eigenvalues --- 0.15552 0.15694 0.15850 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16008 0.16017 0.16034 0.16228 0.16872 Eigenvalues --- 0.18548 0.18831 0.20804 0.21839 0.22026 Eigenvalues --- 0.22244 0.22719 0.22904 0.23407 0.23594 Eigenvalues --- 0.23799 0.24008 0.24577 0.24912 0.24983 Eigenvalues --- 0.25000 0.25003 0.25153 0.25644 0.25813 Eigenvalues --- 0.26130 0.27294 0.29156 0.29392 0.29923 Eigenvalues --- 0.30454 0.32160 0.33477 0.34349 0.34433 Eigenvalues --- 0.34504 0.34549 0.34585 0.34762 0.35328 Eigenvalues --- 0.35410 0.35420 0.35453 0.35481 0.35494 Eigenvalues --- 0.35647 0.35791 0.35863 0.35912 0.36020 Eigenvalues --- 0.37741 0.39050 0.41049 0.41730 0.42452 Eigenvalues --- 0.42930 0.43143 0.45401 0.45551 0.46401 Eigenvalues --- 0.46719 0.46779 0.46988 0.47114 0.47615 Eigenvalues --- 0.47749 0.48112 0.48369 0.49881 0.52332 Eigenvalues --- 0.52497 0.53699 0.54407 0.56441 0.59533 Eigenvalues --- 0.63387 0.64109 1.26451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.75182629D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97050 0.00629 0.01670 0.12588 -0.05558 RFO-DIIS coefs: 2.93963 -0.94639 -0.70411 -0.51620 -0.83672 Iteration 1 RMS(Cart)= 0.00062461 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27757 0.00007 -0.00011 0.00004 -0.00007 3.27750 R2 3.23735 -0.00006 0.00006 -0.00009 -0.00004 3.23731 R3 2.55601 0.00004 0.00005 -0.00004 0.00001 2.55603 R4 2.53787 0.00006 -0.00006 0.00002 -0.00005 2.53782 R5 2.65016 0.00027 -0.00004 0.00009 0.00005 2.65021 R6 1.84810 -0.00019 0.00003 0.00003 0.00006 1.84816 R7 2.54840 0.00000 -0.00003 -0.00004 -0.00007 2.54833 R8 2.54053 0.00011 0.00003 0.00004 0.00007 2.54060 R9 2.72999 0.00017 -0.00014 0.00017 0.00003 2.73002 R10 2.49600 0.00002 0.00002 -0.00001 0.00000 2.49600 R11 2.56470 -0.00001 -0.00005 0.00008 0.00003 2.56473 R12 2.49724 0.00006 -0.00007 0.00003 -0.00004 2.49720 R13 2.46513 0.00002 -0.00002 0.00010 0.00008 2.46521 R14 2.60324 0.00000 -0.00006 0.00002 -0.00004 2.60320 R15 2.19671 0.00005 -0.00004 0.00007 0.00003 2.19674 R16 2.04451 -0.00000 -0.00001 -0.00000 -0.00001 2.04450 R17 2.04311 -0.00001 0.00003 -0.00004 -0.00002 2.04309 R18 2.93325 0.00023 -0.00012 0.00026 0.00015 2.93340 R19 2.06204 0.00001 0.00005 -0.00010 -0.00004 2.06200 R20 2.06238 -0.00007 0.00007 -0.00010 -0.00003 2.06235 R21 2.95420 0.00070 -0.00019 0.00042 0.00022 2.95443 R22 2.87868 0.00014 0.00000 0.00015 0.00016 2.87884 R23 2.89677 0.00006 0.00002 0.00001 0.00003 2.89680 R24 2.84103 0.00025 -0.00013 0.00011 -0.00002 2.84100 R25 2.06655 -0.00005 0.00007 -0.00012 -0.00005 2.06650 R26 2.06456 -0.00001 -0.00000 0.00001 0.00001 2.06457 R27 2.06532 -0.00001 0.00004 -0.00007 -0.00004 2.06529 R28 2.06505 -0.00002 -0.00002 0.00002 -0.00000 2.06505 R29 2.59077 0.00001 0.00003 0.00001 0.00003 2.59080 R30 2.04209 0.00000 -0.00002 0.00002 0.00000 2.04210 R31 2.77545 0.00004 -0.00002 0.00003 0.00002 2.77547 R32 2.69996 -0.00001 0.00009 -0.00016 -0.00007 2.69990 R33 2.65006 0.00005 -0.00009 0.00016 0.00007 2.65012 R34 2.64893 0.00003 -0.00012 0.00018 0.00006 2.64899 R35 2.61651 0.00002 0.00002 -0.00004 -0.00002 2.61649 R36 2.05047 -0.00001 0.00002 -0.00004 -0.00002 2.05046 R37 2.64936 0.00004 -0.00010 0.00017 0.00008 2.64944 R38 2.04963 0.00000 -0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00001 -0.00007 0.00010 0.00003 2.64758 R40 2.61845 -0.00000 0.00004 -0.00005 -0.00001 2.61843 R41 2.04989 0.00000 -0.00001 0.00002 0.00001 2.04990 R42 2.04898 -0.00002 0.00001 -0.00002 -0.00001 2.04897 R43 2.63627 0.00003 -0.00004 0.00006 0.00002 2.63630 R44 2.63817 0.00001 0.00001 -0.00001 0.00001 2.63817 R45 2.61924 0.00001 -0.00000 0.00003 0.00003 2.61927 R46 2.04633 -0.00001 -0.00001 0.00002 0.00001 2.04633 R47 2.61861 -0.00001 -0.00004 0.00006 0.00003 2.61863 R48 2.62830 -0.00002 0.00003 -0.00005 -0.00002 2.62827 R49 2.04873 0.00001 -0.00002 0.00003 0.00002 2.04874 R50 2.61727 -0.00001 -0.00002 0.00001 -0.00001 2.61726 R51 2.04925 -0.00000 0.00001 -0.00002 -0.00001 2.04925 A1 1.56505 0.00007 -0.00007 0.00005 -0.00002 1.56503 A2 1.85231 0.00053 0.00029 0.00005 0.00034 1.85265 A3 1.91398 -0.00005 -0.00000 0.00004 0.00003 1.91402 A4 2.11149 -0.00001 0.00014 -0.00011 0.00002 2.11151 A5 2.25708 0.00006 -0.00011 0.00009 -0.00003 2.25705 A6 1.78795 0.00003 -0.00003 -0.00002 -0.00005 1.78790 A7 1.78476 -0.00003 -0.00000 -0.00005 -0.00005 1.78471 A8 1.96010 0.00005 0.00000 -0.00011 -0.00010 1.96000 A9 2.00990 0.00003 0.00003 0.00004 0.00007 2.00997 A10 2.12166 -0.00002 -0.00000 -0.00006 -0.00006 2.12160 A11 2.15160 -0.00001 -0.00002 0.00001 -0.00001 2.15160 A12 1.92818 0.00001 0.00002 -0.00000 0.00000 1.92818 A13 2.14567 0.00002 0.00008 -0.00013 -0.00007 2.14559 A14 2.20929 -0.00003 -0.00004 0.00013 0.00007 2.20936 A15 1.96539 0.00014 0.00007 -0.00005 0.00002 1.96541 A16 1.89970 -0.00008 -0.00014 0.00016 0.00003 1.89972 A17 1.85868 -0.00005 0.00002 0.00009 0.00012 1.85879 A18 1.92956 -0.00001 -0.00011 0.00008 -0.00003 1.92953 A19 1.91263 -0.00002 0.00004 -0.00005 -0.00001 1.91261 A20 1.89546 0.00001 0.00011 -0.00023 -0.00012 1.89534 A21 1.91712 -0.00012 -0.00004 0.00007 0.00002 1.91714 A22 1.92558 0.00033 -0.00000 0.00006 0.00004 1.92562 A23 1.87281 -0.00011 0.00015 -0.00002 0.00014 1.87295 A24 1.90748 0.00007 -0.00010 0.00012 0.00001 1.90750 A25 1.91394 0.00004 0.00005 -0.00022 -0.00017 1.91377 A26 1.92671 -0.00022 -0.00003 -0.00002 -0.00004 1.92667 A27 1.94548 -0.00009 0.00014 -0.00012 -0.00001 1.94547 A28 1.92527 0.00077 -0.00021 0.00013 -0.00009 1.92518 A29 1.88566 -0.00026 -0.00007 0.00017 0.00011 1.88577 A30 1.91128 -0.00041 -0.00014 0.00028 0.00010 1.91138 A31 1.90376 0.00014 0.00017 -0.00017 -0.00000 1.90376 A32 1.89133 -0.00015 0.00018 -0.00030 -0.00011 1.89122 A33 1.92325 0.00008 -0.00006 0.00011 0.00004 1.92329 A34 1.92656 -0.00003 0.00008 -0.00010 -0.00001 1.92654 A35 1.93062 0.00000 0.00003 -0.00005 -0.00004 1.93058 A36 1.89688 -0.00002 -0.00003 0.00004 0.00002 1.89690 A37 1.89615 -0.00003 -0.00004 0.00006 0.00001 1.89616 A38 1.88954 0.00000 0.00005 -0.00006 -0.00002 1.88952 A39 1.98226 -0.00010 0.00011 0.00000 0.00008 1.98234 A40 2.14439 -0.00036 0.00026 -0.00009 0.00011 2.14449 A41 2.15628 0.00046 -0.00021 0.00009 -0.00018 2.15609 A42 1.92759 -0.00004 0.00006 -0.00005 -0.00000 1.92759 A43 2.10646 0.00000 -0.00004 -0.00002 -0.00006 2.10641 A44 2.24889 0.00003 -0.00002 0.00007 0.00005 2.24895 A45 1.98968 0.00002 -0.00006 0.00012 0.00005 1.98973 A46 2.08887 -0.00002 0.00001 -0.00004 -0.00003 2.08884 A47 2.20456 -0.00000 0.00006 -0.00008 -0.00002 2.20454 A48 2.11433 0.00006 0.00003 -0.00006 -0.00003 2.11431 A49 2.09350 -0.00004 0.00003 -0.00004 -0.00001 2.09349 A50 2.07535 -0.00001 -0.00006 0.00010 0.00004 2.07539 A51 2.10839 -0.00000 0.00004 -0.00006 -0.00002 2.10837 A52 2.09846 0.00002 -0.00007 0.00010 0.00003 2.09849 A53 2.07618 -0.00001 0.00004 -0.00004 -0.00000 2.07618 A54 2.09000 -0.00001 0.00007 -0.00011 -0.00004 2.08996 A55 2.09950 -0.00001 0.00007 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2.13701 -0.00001 0.00001 -0.00008 -0.00006 2.13695 A75 2.06244 -0.00001 -0.00001 0.00006 0.00005 2.06249 A76 2.10101 0.00000 -0.00001 -0.00003 -0.00005 2.10096 A77 2.11974 0.00001 0.00003 -0.00003 -0.00001 2.11973 A78 2.08253 0.00001 0.00002 -0.00005 -0.00003 2.08250 A79 2.11939 -0.00001 0.00002 -0.00003 -0.00001 2.11938 A80 2.08126 -0.00001 -0.00004 0.00008 0.00005 2.08131 A81 2.08240 0.00008 0.00003 -0.00004 -0.00002 2.08238 A82 2.05366 -0.00011 0.00002 -0.00005 -0.00003 2.05362 A83 2.14713 0.00002 -0.00004 0.00009 0.00005 2.14718 A84 3.14154 -0.00001 -0.00056 0.00013 -0.00043 3.14111 A85 3.14068 0.00008 -0.00020 0.00215 0.00195 3.14263 D1 0.00103 0.00003 -0.00008 0.00004 -0.00004 0.00099 D2 3.11883 -0.00008 0.00014 -0.00015 -0.00004 3.11879 D3 0.00718 -0.00004 -0.00003 -0.00007 -0.00011 0.00707 D4 -3.11283 0.00001 0.00004 0.00016 0.00021 -3.11262 D5 1.27405 0.00002 0.00011 -0.00064 -0.00052 1.27353 D6 -0.82987 -0.00020 0.00029 -0.00087 -0.00058 -0.83045 D7 -2.92961 -0.00005 0.00024 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3.13341 D26 -0.00901 -0.00001 0.00016 0.00001 0.00018 -0.00882 D27 -3.12662 0.00012 0.00000 0.00020 0.00017 -3.12644 D28 0.01488 -0.00003 -0.00020 -0.00007 -0.00027 0.01461 D29 -3.13903 -0.00005 -0.00009 -0.00013 -0.00022 -3.13925 D30 0.92546 -0.00017 0.00025 -0.00018 0.00007 0.92553 D31 3.04029 0.00021 0.00012 0.00001 0.00014 3.04043 D32 -1.12866 0.00000 0.00006 -0.00007 -0.00001 -1.12867 D33 3.05467 -0.00019 0.00005 0.00004 0.00009 3.05476 D34 -1.11368 0.00019 -0.00008 0.00024 0.00016 -1.11352 D35 1.00055 -0.00001 -0.00014 0.00015 0.00001 1.00056 D36 -1.13986 -0.00019 0.00015 -0.00023 -0.00008 -1.13994 D37 0.97498 0.00019 0.00002 -0.00003 -0.00001 0.97497 D38 3.08921 -0.00001 -0.00004 -0.00012 -0.00016 3.08905 D39 -1.05386 0.00003 0.00001 -0.00011 -0.00011 -1.05397 D40 1.07338 -0.00001 -0.00031 0.00025 -0.00005 1.07333 D41 3.13786 0.00009 -0.00023 0.00006 -0.00016 3.13770 D42 3.11963 -0.00007 0.00016 -0.00031 -0.00016 3.11947 D43 -1.03631 -0.00012 -0.00016 0.00005 -0.00010 -1.03641 D44 1.02817 -0.00002 -0.00008 -0.00014 -0.00022 1.02795 D45 1.01317 -0.00003 0.00019 -0.00011 0.00007 1.01324 D46 3.14042 -0.00008 -0.00014 0.00025 0.00012 3.14054 D47 -1.07829 0.00002 -0.00005 0.00007 0.00001 -1.07828 D48 -0.01346 0.00013 -0.00029 0.00028 -0.00001 -0.01347 D49 -3.13862 0.00012 -0.00006 -0.00003 -0.00010 -3.13871 D50 2.06811 -0.00004 -0.00023 0.00023 -0.00000 2.06811 D51 -1.05705 -0.00006 -0.00000 -0.00008 -0.00009 -1.05714 D52 -2.11248 -0.00007 -0.00034 0.00022 -0.00012 -2.11260 D53 1.04555 -0.00009 -0.00011 -0.00009 -0.00021 1.04534 D54 1.00461 0.00032 -0.00046 0.00031 -0.00014 1.00447 D55 3.09991 0.00032 -0.00045 0.00036 -0.00010 3.09981 D56 -1.09239 0.00030 -0.00034 0.00019 -0.00015 -1.09254 D57 -1.13070 -0.00032 -0.00014 0.00004 -0.00009 -1.13079 D58 0.96459 -0.00032 -0.00014 0.00009 -0.00005 0.96455 D59 3.05548 -0.00033 -0.00002 -0.00008 -0.00010 3.05538 D60 3.08534 0.00002 -0.00035 0.00034 -0.00001 3.08532 D61 -1.10255 0.00002 -0.00035 0.00039 0.00003 -1.10252 D62 0.98834 0.00001 -0.00024 0.00022 -0.00003 0.98831 D63 2.38322 -0.00007 -0.00037 0.00022 -0.00014 2.38308 D64 -0.78454 -0.00020 -0.00014 0.00002 -0.00013 -0.78467 D65 -1.75263 0.00005 -0.00050 0.00034 -0.00015 -1.75277 D66 1.36280 -0.00008 -0.00028 0.00014 -0.00014 1.36266 D67 0.32222 -0.00011 -0.00028 0.00012 -0.00016 0.32207 D68 -2.84554 -0.00024 -0.00006 -0.00008 -0.00015 -2.84569 D69 -0.01381 0.00005 0.00014 0.00009 0.00023 -0.01358 D70 3.14106 0.00007 0.00003 0.00016 0.00018 3.14124 D71 3.10394 -0.00000 0.00005 -0.00017 -0.00011 3.10383 D72 -0.02437 0.00002 -0.00006 -0.00011 -0.00017 -0.02454 D73 2.86433 0.00002 0.00003 -0.00028 -0.00025 2.86408 D74 -0.27731 -0.00000 0.00003 -0.00029 -0.00026 -0.27757 D75 -0.29122 -0.00001 0.00015 -0.00034 -0.00019 -0.29141 D76 2.85032 -0.00002 0.00015 -0.00035 -0.00020 2.85012 D77 3.13165 -0.00002 0.00001 -0.00002 -0.00002 3.13162 D78 -0.02907 -0.00001 -0.00008 0.00012 0.00004 -0.02903 D79 -0.00989 -0.00000 0.00001 -0.00002 -0.00001 -0.00991 D80 3.11258 0.00001 -0.00008 0.00013 0.00005 3.11263 D81 -3.13480 0.00002 0.00001 -0.00000 0.00001 -3.13480 D82 -0.00197 0.00001 0.00007 -0.00011 -0.00005 -0.00202 D83 0.00674 0.00000 0.00000 -0.00001 -0.00000 0.00673 D84 3.13957 -0.00001 0.00006 -0.00011 -0.00006 3.13951 D85 0.00633 0.00000 -0.00002 0.00007 0.00005 0.00638 D86 3.13823 0.00000 -0.00004 0.00008 0.00004 3.13827 D87 -3.11638 -0.00001 0.00006 -0.00007 -0.00001 -3.11639 D88 0.01552 -0.00000 0.00004 -0.00006 -0.00002 0.01550 D89 3.13831 0.00000 0.00001 -0.00010 -0.00009 3.13822 D90 0.00049 -0.00000 0.00003 -0.00011 -0.00008 0.00042 D91 0.00638 -0.00000 0.00003 -0.00011 -0.00008 0.00630 D92 -3.13145 -0.00001 0.00005 -0.00011 -0.00006 -3.13151 D93 -3.14142 -0.00000 0.00000 0.00008 0.00008 -3.14134 D94 0.00383 0.00000 -0.00005 0.00011 0.00007 0.00390 D95 -0.00360 0.00000 -0.00002 0.00008 0.00006 -0.00354 D96 -3.14154 0.00001 -0.00007 0.00011 0.00005 -3.14149 D97 -0.00008 -0.00000 -0.00000 -0.00002 -0.00002 -0.00010 D98 -3.13287 0.00001 -0.00004 0.00008 0.00004 -3.13284 D99 3.13785 -0.00000 0.00004 -0.00006 -0.00001 3.13784 D100 0.00505 0.00000 -0.00000 0.00005 0.00004 0.00510 D101 -3.12575 -0.00001 0.00007 -0.00009 -0.00003 -3.12577 D102 0.01580 -0.00001 -0.00007 0.00011 0.00005 0.01585 D103 0.00030 0.00000 -0.00014 0.00021 0.00006 0.00036 D104 -3.14134 0.00001 -0.00028 0.00040 0.00014 -3.14120 D105 -0.01356 0.00003 -0.00022 0.00034 0.00011 -0.01345 D106 3.12593 0.00000 0.00001 -0.00001 -0.00001 3.12591 D107 -3.13922 0.00001 -0.00002 0.00004 0.00002 -3.13920 D108 0.00026 -0.00001 0.00020 -0.00031 -0.00010 0.00016 D109 3.14069 0.00000 0.00005 -0.00003 0.00002 3.14070 D110 -0.00054 0.00000 0.00001 -0.00002 -0.00001 -0.00055 D111 -0.00086 -0.00000 0.00015 -0.00023 -0.00006 -0.00092 D112 3.14110 -0.00000 0.00012 -0.00022 -0.00008 3.14101 D113 -3.14102 -0.00000 0.00004 -0.00007 -0.00003 -3.14106 D114 0.00072 -0.00000 -0.00002 -0.00002 -0.00003 0.00069 D115 0.00020 -0.00000 0.00007 -0.00008 -0.00001 0.00020 D116 -3.14124 -0.00000 0.00001 -0.00003 -0.00001 -3.14125 D117 0.00036 -0.00000 -0.00002 -0.00001 -0.00003 0.00033 D118 -3.14049 -0.00000 -0.00001 -0.00001 -0.00002 -3.14051 D119 -3.14139 -0.00000 0.00003 -0.00007 -0.00003 -3.14142 D120 0.00095 -0.00000 0.00004 -0.00007 -0.00002 0.00093 D121 3.13892 -0.00001 0.00009 -0.00012 -0.00004 3.13888 D122 -0.00060 0.00001 -0.00013 0.00022 0.00009 -0.00051 D123 -0.00340 -0.00001 0.00008 -0.00013 -0.00005 -0.00345 D124 3.14027 0.00001 -0.00014 0.00021 0.00008 3.14034 Item Value Threshold Converged? Maximum Force 0.000773 0.000002 NO RMS Force 0.000120 0.000001 NO Maximum Displacement 0.004097 0.000006 NO RMS Displacement 0.000625 0.000004 NO Predicted change in Energy=-7.171428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979119 7.942945 6.681113 2 9 0 -1.992839 10.824897 2.809172 3 9 0 2.381906 9.367563 -0.036611 4 8 0 1.068536 8.407385 4.472222 5 7 0 1.119174 11.178347 5.102838 6 7 0 2.122522 10.896991 5.958781 7 7 0 2.714640 12.581997 4.572734 8 7 0 -0.495913 7.382306 6.482661 9 7 0 3.786723 4.274395 11.976820 10 6 0 3.052771 11.763938 5.601537 11 6 0 1.489145 12.179614 4.285485 12 6 0 -0.109433 10.418592 5.121709 13 6 0 -0.062308 9.184263 4.181597 14 6 0 -1.364564 8.340284 4.371579 15 6 0 -1.384312 7.122119 3.441243 16 6 0 -1.487053 7.884172 5.798868 17 6 0 -2.193341 7.250415 8.036733 18 6 0 -0.869832 7.024610 7.759334 19 6 0 2.997440 4.742732 11.263369 20 6 0 0.123342 6.443816 8.672243 21 6 0 -0.114202 6.373261 10.052562 22 6 0 0.822043 5.813610 10.905391 23 6 0 2.026453 5.317393 10.386897 24 6 0 2.279218 5.389324 9.010725 25 6 0 1.333169 5.948204 8.166583 26 6 0 0.064518 9.646253 2.735475 27 6 0 1.179206 9.288372 1.976788 28 6 0 1.296696 9.728069 0.667582 29 6 0 0.337587 10.523987 0.061904 30 6 0 -0.779251 10.888055 0.806560 31 6 0 -0.894841 10.448374 2.114817 32 1 0 4.007825 11.810413 6.107718 33 1 0 0.842463 12.580984 3.517624 34 1 0 0.881356 7.961968 5.322551 35 1 0 -2.220141 8.980766 4.140029 36 1 0 -2.743310 7.032166 8.940983 37 1 0 -1.031619 6.774735 10.470305 38 1 0 0.631101 5.766076 11.972011 39 1 0 3.211287 5.005080 8.610344 40 1 0 1.523647 5.997284 7.100306 41 1 0 1.948373 8.666743 2.417892 42 1 0 0.463361 10.848741 -0.964787 43 1 0 -1.562388 11.508429 0.384910 44 1 0 -0.935341 11.077153 4.848196 45 1 0 -0.253991 10.088526 6.151858 46 1 0 -0.505159 6.498108 3.618170 47 1 0 -2.280676 6.522435 3.618291 48 1 0 -1.384229 7.437121 2.394852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926492 0.000000 3 F 8.711942 5.418552 0.000000 4 O 4.634481 4.240533 4.793376 0.000000 5 N 5.454795 3.882069 5.593511 2.842265 0.000000 6 N 5.939267 5.182802 6.192830 3.085268 1.348520 7 N 7.641005 5.325215 5.629330 4.488557 2.190150 8 N 2.553431 5.252309 7.397567 2.745934 4.349982 9 N 9.342345 12.663262 13.123886 8.988278 10.101089 10 C 7.221438 5.842712 6.162903 4.059431 2.080964 11 C 6.607101 4.017334 5.233084 3.800196 1.344426 12 C 4.098252 3.010005 5.824062 2.419587 1.444666 13 C 4.036859 2.881351 4.878633 1.402431 2.494184 14 C 2.845806 3.001525 5.875669 2.436106 3.841653 15 C 3.703231 3.805311 5.596596 2.954877 5.047904 16 C 1.734379 4.223976 7.156962 2.926564 4.257753 17 C 1.713112 6.335971 9.518093 4.968317 5.916853 18 C 2.540668 6.340933 8.765842 4.058873 5.316639 19 C 8.182767 11.548552 12.225280 7.954246 9.104787 20 C 3.979605 7.618905 9.460102 4.731720 6.012331 21 C 4.694500 8.707069 10.816090 6.056131 7.007841 22 C 6.068560 9.929014 11.609959 6.940756 7.908116 23 C 6.758854 10.193588 11.188375 6.741590 7.943249 24 C 6.292709 9.287368 9.883887 5.583230 7.080259 25 C 4.978096 7.971595 8.948980 4.445886 6.065205 26 C 5.266218 2.372204 3.623867 2.357782 3.010651 27 C 6.421254 3.621553 2.346601 2.648693 3.653463 28 C 7.591562 4.075596 1.342957 4.033801 4.669723 29 C 7.840679 3.615096 2.350801 4.946230 5.142964 30 C 6.929896 2.342486 3.607734 4.796365 4.705984 31 C 5.610031 1.352590 4.066185 3.684813 3.676600 32 H 8.006465 6.918065 6.809105 4.784858 3.123075 33 H 6.791432 3.409499 5.032747 4.287341 2.134681 34 H 4.092593 4.772258 5.740031 0.978005 3.232635 35 H 2.847846 2.285534 6.226778 3.354775 4.111859 36 H 2.447884 7.248939 10.598071 6.032514 6.844045 37 H 4.417630 8.718987 11.347695 6.561494 7.268247 38 H 6.765061 10.790475 12.658713 7.963335 8.758792 39 H 7.118575 9.726603 9.720543 5.769846 7.401943 40 H 4.923030 7.354275 7.939205 3.594794 5.567485 41 H 6.555845 4.510419 2.589147 2.249811 3.768907 42 H 8.874351 4.502917 2.595422 5.990620 6.111858 43 H 7.373057 2.555298 4.507599 5.765791 5.436780 44 H 4.166518 2.310748 6.147208 3.359247 2.072707 45 H 3.508554 3.839191 6.764975 2.719649 2.042972 46 H 4.194002 4.646372 5.470497 2.617491 5.171782 47 H 3.447688 4.387335 6.572118 3.936936 5.953182 48 H 4.601257 3.466856 4.880819 3.357520 5.253283 6 7 8 9 10 6 N 0.000000 7 N 2.260746 0.000000 8 N 4.414030 6.402520 0.000000 9 N 9.101931 11.179719 7.627966 0.000000 10 C 1.320826 1.357199 5.706858 9.862869 0.000000 11 C 2.201410 1.321463 5.637571 11.266233 2.085595 12 C 2.431291 3.599595 3.349715 9.996187 3.469830 13 C 3.296255 4.405567 2.954650 9.984356 4.286568 14 C 4.606053 5.888336 2.475670 10.045243 5.722504 15 C 5.734592 6.920401 3.179179 10.378113 6.775032 16 C 4.704432 6.420840 1.304531 8.888774 5.975075 17 C 6.020140 8.032020 2.305168 7.755137 7.336468 18 C 5.214548 7.340805 1.377554 6.858162 6.519519 19 C 8.171844 10.310123 6.482748 1.162464 9.019796 20 C 5.584834 7.822920 2.461404 5.389525 6.805475 21 C 6.498162 8.750958 3.729352 4.829620 7.674681 22 C 7.211169 9.460208 4.874254 3.508059 8.277283 23 C 7.123858 9.330196 5.086182 2.591188 8.093883 24 C 6.298676 8.462854 4.250228 3.509040 7.270258 25 C 5.476126 7.670164 2.870154 4.831095 6.584774 26 C 4.023608 4.360878 4.413723 11.318752 4.650651 27 C 4.397017 4.465921 5.171267 11.486503 4.772575 28 C 5.481345 5.040404 6.521595 12.800065 5.618938 29 C 6.172380 5.498488 7.196597 13.889535 6.292633 30 C 5.913183 5.409323 6.677475 13.760935 6.200271 31 C 4.907320 4.860253 5.351447 12.541698 5.428772 32 H 2.100212 2.150313 6.327114 9.554413 1.081900 33 H 3.230113 2.149025 6.132613 12.215813 3.145746 34 H 3.249560 5.026711 1.891754 8.143627 4.387237 35 H 5.083158 6.124391 3.319030 10.938357 6.138863 36 H 6.892512 8.925886 3.349139 7.711222 8.193663 37 H 6.877169 9.085158 4.069082 5.633623 8.079560 38 H 8.044226 10.273618 5.832265 3.490428 9.078644 39 H 6.552161 8.599920 4.890968 3.492591 7.400014 40 H 5.066445 7.153009 2.525548 5.645375 6.151327 41 H 4.188344 4.534283 4.913925 10.679203 4.576888 42 H 7.119757 6.223871 8.270482 14.891339 7.117530 43 H 6.709728 6.081397 7.439410 14.673671 6.969804 44 H 3.258279 3.957625 4.064045 10.926696 4.116337 45 H 2.517679 4.186144 2.737076 9.168516 3.747603 46 H 5.633235 6.949245 2.997867 9.655682 6.657445 47 H 6.633460 7.910906 3.482726 10.570338 7.736425 48 H 6.080262 6.929188 4.183575 11.338241 6.977904 11 12 13 14 15 11 C 0.000000 12 C 2.521095 0.000000 13 C 3.374896 1.552288 0.000000 14 C 4.784509 2.541144 1.563414 0.000000 15 C 5.877734 3.913569 2.558957 1.532920 0.000000 16 C 5.440487 2.963050 2.517081 1.503394 2.479854 17 C 7.206218 4.783031 4.810732 3.912549 4.667925 18 C 6.648794 4.365133 4.256336 3.667784 4.349726 19 C 10.308881 8.921212 8.901727 8.914383 9.276146 20 C 7.349044 5.334728 5.264069 4.930128 5.486026 21 C 8.339283 6.377933 6.509428 6.140533 6.773736 22 C 9.208376 7.451475 7.573162 7.338666 7.892636 23 C 9.198153 7.635866 7.604035 7.537965 7.945594 24 C 8.310244 6.791439 6.573035 6.595983 6.887900 25 C 7.342869 5.597922 5.319732 5.234679 5.575986 26 C 3.293935 2.514137 1.523414 2.534694 2.994741 27 C 3.712872 3.581692 2.532465 3.620036 3.661818 28 C 4.374509 4.721575 3.806694 4.767374 4.655318 29 C 4.680365 5.080607 4.350477 5.122420 5.094858 30 C 4.349328 4.391988 3.848089 4.420757 4.635723 31 C 3.659560 3.107918 2.561770 3.123726 3.614272 32 H 3.130590 4.456590 5.212733 6.627106 7.626620 33 H 1.081159 2.855719 3.577315 4.856310 5.896064 34 H 4.385596 2.656503 1.919970 2.468123 3.062339 35 H 4.900264 2.736079 2.167805 1.093546 2.154410 36 H 8.129179 5.743870 5.871204 4.948895 5.665872 37 H 8.591797 6.537247 6.803913 6.305256 7.046473 38 H 10.047507 8.313900 8.535535 8.268965 8.869878 39 H 8.552434 7.245956 6.913451 7.073127 7.233325 40 H 6.793057 5.111728 4.603363 4.612739 4.807309 41 H 4.004879 3.822848 2.724210 3.859925 3.813122 42 H 5.512605 6.128504 5.434344 6.173368 6.059267 43 H 4.997682 5.073075 4.697533 5.096058 5.349074 44 H 2.722167 1.091162 2.188509 2.811023 4.221776 45 H 3.300685 1.091351 2.176318 2.731138 4.174282 46 H 6.058223 4.217515 2.780108 2.167906 1.092522 47 H 6.830840 4.706868 3.510527 2.170548 1.092902 48 H 5.858499 4.236747 2.827091 2.173371 1.092777 16 17 18 19 20 16 C 0.000000 17 C 2.430747 0.000000 18 C 2.227832 1.370990 0.000000 19 C 7.735637 6.606349 5.695701 0.000000 20 C 3.595036 2.534068 1.468714 4.227062 0.000000 21 C 4.718207 3.025852 2.500825 3.715776 1.402386 22 C 5.974590 4.402970 3.771821 2.450975 2.423281 23 C 6.323218 5.202548 4.266983 1.428724 2.798338 24 C 5.543021 4.941266 3.762533 2.451189 2.423700 25 C 4.160252 3.761501 2.485501 3.716590 1.401786 26 C 3.859622 6.240298 5.743274 10.265063 6.745687 27 C 4.867135 7.228435 6.539191 10.498066 7.350882 28 C 6.122035 8.521944 7.892749 11.832870 8.731419 29 C 6.573484 8.984419 8.541308 12.882955 9.530563 30 C 5.869194 8.216294 7.954588 12.703276 9.079367 31 C 4.527481 6.854352 6.601770 11.462992 7.750679 32 H 6.760506 7.935310 7.030169 8.806459 7.103968 33 H 5.717583 7.619280 7.197038 11.228476 8.046867 34 H 2.417083 4.162554 3.143758 7.080579 3.754971 35 H 2.119359 4.263700 4.330041 9.794184 5.698157 36 H 3.489553 1.080632 2.215010 6.602362 2.938720 37 H 4.822924 2.738274 2.727265 4.581625 2.162515 38 H 6.861530 5.066275 4.645789 2.673754 3.406702 39 H 6.186111 5.880524 4.632305 2.674527 3.407227 40 H 3.783966 4.032770 2.686719 4.590976 2.152029 41 H 4.883192 7.122581 6.258585 9.733492 6.883970 42 H 7.638051 10.051537 9.618299 13.900816 10.601478 43 H 6.515508 8.779475 8.658314 13.598071 9.857580 44 H 3.376876 5.137437 4.990202 9.835959 6.100161 45 H 2.550337 3.920295 3.514374 8.079409 4.447318 46 H 2.764188 4.789534 4.190398 8.590612 5.093292 47 H 2.690555 4.478864 4.403511 9.459021 5.597135 48 H 3.434786 5.702662 5.404854 10.252285 6.531851 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410195 1.402024 0.000000 24 C 2.789626 2.427578 1.401040 0.000000 25 C 2.415051 2.789343 2.410054 1.385616 0.000000 26 C 8.017742 9.055966 9.007357 7.899691 6.691934 27 C 8.682678 9.587569 9.338974 8.117196 7.035196 28 C 10.065943 10.970917 10.698210 9.455057 8.397840 29 C 10.828014 11.832310 11.686162 10.498385 9.360277 30 C 10.310878 11.414925 11.431846 10.339178 9.112320 31 C 8.956771 10.084786 10.163082 9.122620 7.863805 32 H 7.881340 8.314356 8.024744 7.255750 6.764480 33 H 9.064019 10.018825 10.067199 9.162882 8.114640 34 H 5.088038 5.982229 5.826888 4.709049 3.513957 35 H 6.796477 8.065722 8.395071 7.540979 6.167299 36 H 2.929501 4.249178 5.270840 5.284845 4.288631 37 H 1.085055 2.132866 3.388599 3.874451 3.403309 38 H 2.146727 1.084618 2.158914 3.409904 3.873932 39 H 3.874376 3.410198 2.158127 1.084759 2.147960 40 H 3.397016 3.873584 3.393633 2.142476 1.084268 41 H 8.234225 9.024778 8.644610 7.369965 6.388769 42 H 11.905691 12.898927 12.723985 11.515790 10.399699 43 H 11.042222 12.198237 12.298310 11.251936 9.992736 44 H 7.063023 8.214797 8.521987 7.746705 6.516436 45 H 5.388713 6.482965 6.774931 6.055805 4.870366 46 H 6.447467 7.438655 7.322487 6.169425 4.936589 47 H 6.790855 7.951800 8.112800 7.152267 5.837515 48 H 7.834877 8.940509 8.944204 7.834801 6.550879 26 27 28 29 30 26 C 0.000000 27 C 1.395067 0.000000 28 C 2.408555 1.386059 0.000000 29 C 2.827183 2.429372 1.385721 0.000000 30 C 2.444325 2.786390 2.382108 1.390822 0.000000 31 C 1.396060 2.380404 2.723263 2.395631 1.384996 32 H 5.621858 5.605922 6.425065 7.188700 7.202021 33 H 3.135219 3.650871 4.058102 4.053163 3.584108 34 H 3.193275 3.611397 4.996034 5.876567 5.631498 35 H 2.763207 4.041013 4.998449 5.055156 4.101942 36 H 7.295593 8.305215 9.593680 10.026105 9.213807 37 H 8.323145 9.129400 10.499362 11.147485 10.505763 38 H 10.034460 10.611855 11.997105 12.828660 12.364912 39 H 8.121375 8.153527 9.437148 10.573189 10.556175 40 H 5.873312 6.099208 7.439772 8.452034 8.296639 41 H 2.146906 1.082872 2.148181 3.405094 3.869179 42 H 3.911137 3.405885 2.148251 1.084149 2.164094 43 H 3.411697 3.870280 3.379933 2.164109 1.084416 44 H 2.740581 3.989490 4.927429 4.983466 4.049067 45 H 3.459585 4.486146 5.710678 6.134095 5.430225 46 H 3.318810 3.649218 4.731310 5.437366 5.220336 47 H 4.004690 4.723952 5.637408 5.959498 5.405436 48 H 2.663674 3.189531 3.926737 4.235096 3.846766 31 32 33 34 35 31 C 0.000000 32 H 6.467963 0.000000 33 H 3.087736 4.161957 0.000000 34 H 4.430198 5.020142 4.959293 0.000000 35 H 2.830508 7.118024 4.767441 3.472116 0.000000 36 H 7.853907 8.742817 8.547512 5.205361 5.207678 37 H 9.128446 8.353814 9.250107 5.618573 6.808198 38 H 11.018924 9.073379 10.861137 7.007131 8.933295 39 H 9.417092 7.294530 9.430878 4.998134 8.080236 40 H 7.107488 6.399128 7.526269 2.726341 5.628530 41 H 3.368965 5.266766 4.213517 3.173685 4.521158 42 H 3.389538 7.969214 4.820414 6.931003 6.062150 43 H 2.135863 7.991808 4.092380 6.552066 4.574126 44 H 2.805061 5.153538 2.681887 3.637276 2.558720 45 H 4.103398 4.596729 3.788634 2.549316 3.023298 46 H 4.244588 7.401720 6.231177 2.640118 3.062204 47 H 4.426508 8.585174 6.816902 3.869781 2.513815 48 H 3.063587 7.873075 5.716476 3.738952 2.475324 36 37 38 39 40 36 H 0.000000 37 H 2.309759 0.000000 38 H 4.709221 2.457061 0.000000 39 H 6.298859 4.959171 4.305494 0.000000 40 H 4.760881 4.300082 4.958185 2.472411 0.000000 41 H 8.199661 8.792121 10.071259 7.304053 5.406608 42 H 11.089331 12.230856 13.900445 11.549139 9.471355 43 H 9.728200 11.153688 13.116665 11.521254 9.219158 44 H 6.031714 7.080126 9.022750 8.259440 6.076487 45 H 4.828795 5.498628 7.303502 6.625235 4.560462 46 H 5.798869 6.877895 8.462483 6.400227 4.061053 47 H 5.367020 6.969498 8.878917 7.575264 5.183926 48 H 6.697979 8.110243 9.928541 8.103453 5.715783 41 42 43 44 45 41 H 0.000000 42 H 4.290559 0.000000 43 H 4.953144 2.522010 0.000000 44 H 4.475741 5.983253 4.527705 0.000000 45 H 4.562277 7.192994 6.081588 1.772330 0.000000 46 H 3.487615 6.392928 6.055990 4.760848 4.401564 47 H 4.891203 6.873956 5.985885 4.905920 4.821143 48 H 3.552286 5.132242 4.543913 4.412509 4.735238 46 47 48 46 H 0.000000 47 H 1.775684 0.000000 48 H 1.775111 1.771178 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302294 0.0728431 0.0657517 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7227868802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000317 0.000140 -0.000220 Rot= 1.000000 -0.000006 0.000001 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3283 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2859 2398. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75142049 A.U. after 7 cycles NFock= 7 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 -0.000034546 -0.000007625 -0.000000665 2 9 -0.000044887 0.000071452 -0.000028575 3 9 0.000060466 -0.000023600 -0.000036818 4 8 0.000045996 0.000045463 0.000074465 5 7 -0.000008261 0.000042431 0.000017175 6 7 0.000018330 0.000033380 -0.000000237 7 7 0.000075410 0.000052685 0.000047299 8 7 -0.000240398 -0.000210767 0.000144207 9 7 0.000033574 0.000010241 0.000008083 10 6 0.000035809 -0.000009744 -0.000024880 11 6 -0.000048141 -0.000006126 -0.000032982 12 6 -0.000029918 0.000019292 0.000028076 13 6 0.000002412 0.000050977 -0.000093963 14 6 -0.000036512 -0.000071426 0.000114358 15 6 -0.000041243 -0.000010551 -0.000004541 16 6 0.000011451 -0.000057889 0.000014577 17 6 -0.000031932 0.000014696 0.000026543 18 6 -0.000017096 -0.000001502 -0.000046583 19 6 -0.000042025 -0.000046799 -0.000002558 20 6 -0.000007764 -0.000000849 0.000002529 21 6 0.000000171 -0.000005000 -0.000004932 22 6 0.000014132 -0.000007828 0.000012290 23 6 0.000009407 0.000022046 -0.000008772 24 6 0.000008275 -0.000005353 0.000007839 25 6 -0.000005253 -0.000008685 -0.000012989 26 6 -0.000012830 0.000047035 -0.000038820 27 6 -0.000000563 -0.000004434 0.000005951 28 6 -0.000060588 0.000024296 0.000037493 29 6 -0.000000927 0.000004078 -0.000006334 30 6 -0.000003930 0.000006252 0.000009876 31 6 0.000053187 -0.000114607 -0.000007078 32 1 0.000002553 0.000000415 -0.000002377 33 1 0.000014345 0.000033135 0.000013453 34 1 0.000297161 0.000086171 -0.000155590 35 1 0.000006522 -0.000051402 0.000007270 36 1 -0.000003040 0.000012121 -0.000000207 37 1 0.000004445 -0.000011106 0.000006204 38 1 -0.000000345 -0.000001399 -0.000002002 39 1 -0.000004247 -0.000000599 -0.000001026 40 1 -0.000011804 -0.000001081 0.000018162 41 1 -0.000000562 0.000007002 -0.000015517 42 1 0.000001750 0.000001506 0.000000303 43 1 0.000000471 0.000001031 0.000006911 44 1 0.000018101 0.000048986 -0.000029726 45 1 0.000013780 0.000055240 -0.000040408 46 1 -0.000032194 -0.000024733 -0.000027552 47 1 -0.000008323 0.000004057 0.000009366 48 1 -0.000000418 -0.000010882 0.000012700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297161 RMS 0.000051342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786885 RMS 0.000118261 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= -6.22D-07 DEPred=-7.17D-07 R= 8.67D-01 Trust test= 8.67D-01 RLast= 3.89D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00329 0.00483 0.00673 0.00804 Eigenvalues --- 0.00857 0.01164 0.01279 0.01514 0.01572 Eigenvalues --- 0.01801 0.01802 0.02011 0.02074 0.02079 Eigenvalues --- 0.02125 0.02143 0.02150 0.02178 0.02183 Eigenvalues --- 0.02183 0.02199 0.02211 0.02213 0.02219 Eigenvalues --- 0.02237 0.02245 0.02252 0.02260 0.02267 Eigenvalues --- 0.02269 0.02359 0.02476 0.02504 0.02830 Eigenvalues --- 0.03009 0.04170 0.04530 0.05020 0.05400 Eigenvalues --- 0.05566 0.05621 0.05763 0.05914 0.06250 Eigenvalues --- 0.06963 0.07427 0.08583 0.09588 0.12726 Eigenvalues --- 0.15427 0.15707 0.15886 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16014 0.16035 0.16262 0.17219 Eigenvalues --- 0.18678 0.19214 0.20868 0.21838 0.22032 Eigenvalues --- 0.22354 0.22887 0.23160 0.23346 0.23600 Eigenvalues --- 0.23891 0.24126 0.24598 0.24944 0.24986 Eigenvalues --- 0.24998 0.25006 0.25161 0.25608 0.25864 Eigenvalues --- 0.27130 0.27692 0.29158 0.29624 0.30460 Eigenvalues --- 0.30720 0.32174 0.33478 0.34376 0.34455 Eigenvalues --- 0.34516 0.34583 0.34597 0.34768 0.35328 Eigenvalues --- 0.35418 0.35442 0.35455 0.35481 0.35493 Eigenvalues --- 0.35648 0.35811 0.35869 0.35924 0.36033 Eigenvalues --- 0.38618 0.38993 0.40966 0.41724 0.42442 Eigenvalues --- 0.42965 0.43112 0.45519 0.45974 0.46481 Eigenvalues --- 0.46755 0.46883 0.47025 0.47485 0.47726 Eigenvalues --- 0.47765 0.48112 0.49135 0.50857 0.52333 Eigenvalues --- 0.53027 0.54010 0.54529 0.56779 0.59587 Eigenvalues --- 0.63366 0.64009 1.26272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.71851888D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.26901 1.87590 0.84353 -0.75154 -0.70284 RFO-DIIS coefs: -0.42178 0.22623 0.01466 -0.14154 -0.21164 Iteration 1 RMS(Cart)= 0.02300244 RMS(Int)= 0.00004738 Iteration 2 RMS(Cart)= 0.00012759 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27750 0.00008 -0.00112 0.00075 -0.00036 3.27714 R2 3.23731 -0.00004 0.00033 -0.00043 -0.00010 3.23722 R3 2.55603 0.00004 0.00035 -0.00026 0.00009 2.55612 R4 2.53782 0.00007 -0.00060 0.00087 0.00027 2.53809 R5 2.65021 0.00019 -0.00118 0.00180 0.00062 2.65083 R6 1.84816 -0.00023 0.00087 -0.00102 -0.00015 1.84801 R7 2.54833 0.00003 -0.00025 0.00036 0.00011 2.54844 R8 2.54060 0.00007 0.00025 -0.00034 -0.00009 2.54050 R9 2.73002 0.00015 -0.00087 0.00101 0.00014 2.73016 R10 2.49600 0.00002 0.00015 -0.00002 0.00013 2.49613 R11 2.56473 -0.00002 -0.00023 0.00003 -0.00020 2.56453 R12 2.49720 0.00009 -0.00046 0.00081 0.00035 2.49755 R13 2.46521 0.00000 0.00047 -0.00045 0.00002 2.46522 R14 2.60320 0.00003 -0.00007 -0.00017 -0.00024 2.60296 R15 2.19674 0.00002 -0.00021 0.00013 -0.00007 2.19667 R16 2.04450 0.00000 0.00000 0.00006 0.00006 2.04455 R17 2.04309 -0.00001 0.00008 0.00000 0.00008 2.04318 R18 2.93340 0.00019 -0.00025 0.00025 -0.00001 2.93339 R19 2.06200 0.00002 0.00019 0.00000 0.00019 2.06219 R20 2.06235 -0.00006 0.00015 0.00004 0.00019 2.06255 R21 2.95443 0.00064 -0.00008 0.00093 0.00086 2.95528 R22 2.87884 0.00007 -0.00017 0.00071 0.00054 2.87937 R23 2.89680 0.00004 -0.00006 0.00032 0.00026 2.89705 R24 2.84100 0.00028 0.00066 -0.00082 -0.00016 2.84084 R25 2.06650 -0.00004 0.00017 -0.00008 0.00009 2.06659 R26 2.06457 -0.00002 0.00000 -0.00000 0.00000 2.06457 R27 2.06529 0.00001 0.00002 0.00011 0.00013 2.06542 R28 2.06505 -0.00002 0.00011 -0.00029 -0.00018 2.06487 R29 2.59080 -0.00001 -0.00017 0.00033 0.00016 2.59095 R30 2.04210 -0.00000 -0.00002 -0.00001 -0.00004 2.04206 R31 2.77547 0.00004 -0.00010 0.00008 -0.00002 2.77545 R32 2.69990 0.00001 0.00025 0.00004 0.00029 2.70018 R33 2.65012 0.00002 -0.00017 -0.00003 -0.00020 2.64992 R34 2.64899 -0.00000 -0.00021 -0.00021 -0.00042 2.64857 R35 2.61649 0.00003 -0.00020 0.00037 0.00017 2.61666 R36 2.05046 -0.00001 0.00009 -0.00007 0.00002 2.05048 R37 2.64944 -0.00000 -0.00008 -0.00022 -0.00030 2.64914 R38 2.04963 -0.00000 0.00007 -0.00010 -0.00003 2.04960 R39 2.64758 -0.00001 -0.00017 -0.00002 -0.00020 2.64739 R40 2.61843 0.00001 -0.00007 0.00024 0.00017 2.61860 R41 2.04990 -0.00000 0.00007 -0.00014 -0.00007 2.04983 R42 2.04897 -0.00002 0.00004 -0.00006 -0.00002 2.04895 R43 2.63630 0.00002 -0.00030 0.00028 -0.00002 2.63628 R44 2.63817 0.00000 0.00016 -0.00006 0.00010 2.63828 R45 2.61927 -0.00000 0.00019 -0.00024 -0.00005 2.61922 R46 2.04633 -0.00001 0.00002 -0.00013 -0.00011 2.04623 R47 2.61863 -0.00002 -0.00007 -0.00017 -0.00024 2.61839 R48 2.62827 -0.00001 0.00018 -0.00008 0.00009 2.62837 R49 2.04874 0.00000 -0.00005 -0.00000 -0.00005 2.04869 R50 2.61726 -0.00000 -0.00022 0.00015 -0.00006 2.61720 R51 2.04925 -0.00000 0.00006 -0.00005 0.00001 2.04926 A1 1.56503 0.00009 0.00062 -0.00067 -0.00005 1.56497 A2 1.85265 0.00043 -0.00262 0.00651 0.00388 1.85653 A3 1.91402 -0.00006 -0.00019 -0.00019 -0.00038 1.91364 A4 2.11151 0.00001 0.00139 -0.00021 0.00117 2.11268 A5 2.25705 0.00005 -0.00104 0.00033 -0.00072 2.25633 A6 1.78790 0.00005 0.00026 0.00036 0.00062 1.78852 A7 1.78471 -0.00000 0.00036 0.00001 0.00037 1.78508 A8 1.96000 0.00008 0.00069 -0.00077 -0.00008 1.95992 A9 2.00997 -0.00000 -0.00038 -0.00022 -0.00060 2.00937 A10 2.12160 0.00000 0.00011 0.00023 0.00034 2.12194 A11 2.15160 -0.00000 0.00026 -0.00001 0.00026 2.15185 A12 1.92818 0.00001 -0.00006 0.00005 -0.00001 1.92817 A13 2.14559 0.00002 0.00007 0.00018 0.00025 2.14584 A14 2.20936 -0.00003 0.00002 -0.00025 -0.00023 2.20912 A15 1.96541 0.00013 0.00016 0.00051 0.00067 1.96608 A16 1.89972 -0.00008 -0.00032 -0.00125 -0.00157 1.89815 A17 1.85879 -0.00005 0.00062 -0.00004 0.00058 1.85937 A18 1.92953 -0.00001 -0.00080 0.00046 -0.00034 1.92919 A19 1.91261 -0.00002 0.00016 0.00019 0.00035 1.91296 A20 1.89534 0.00002 0.00024 0.00009 0.00033 1.89568 A21 1.91714 -0.00010 0.00064 -0.00089 -0.00025 1.91689 A22 1.92562 0.00033 0.00073 0.00153 0.00226 1.92789 A23 1.87295 -0.00013 -0.00049 0.00022 -0.00027 1.87268 A24 1.90750 0.00005 0.00048 -0.00079 -0.00031 1.90719 A25 1.91377 0.00006 -0.00037 -0.00034 -0.00071 1.91306 A26 1.92667 -0.00021 -0.00101 0.00027 -0.00074 1.92593 A27 1.94547 -0.00010 -0.00082 0.00246 0.00164 1.94710 A28 1.92518 0.00079 0.00118 0.00230 0.00348 1.92866 A29 1.88577 -0.00027 -0.00073 -0.00151 -0.00224 1.88353 A30 1.91138 -0.00042 -0.00015 -0.00133 -0.00150 1.90988 A31 1.90376 0.00014 0.00002 -0.00055 -0.00052 1.90324 A32 1.89122 -0.00015 0.00054 -0.00152 -0.00098 1.89024 A33 1.92329 0.00007 -0.00107 0.00151 0.00044 1.92373 A34 1.92654 -0.00003 0.00070 -0.00089 -0.00019 1.92636 A35 1.93058 0.00000 0.00010 0.00012 0.00022 1.93080 A36 1.89690 -0.00002 0.00021 -0.00056 -0.00035 1.89655 A37 1.89616 -0.00003 -0.00031 0.00019 -0.00012 1.89603 A38 1.88952 0.00000 0.00037 -0.00039 -0.00002 1.88950 A39 1.98234 -0.00013 -0.00070 0.00088 0.00017 1.98251 A40 2.14449 -0.00039 0.00203 -0.00229 -0.00027 2.14422 A41 2.15609 0.00052 -0.00134 0.00133 -0.00002 2.15608 A42 1.92759 -0.00005 -0.00030 0.00032 0.00001 1.92760 A43 2.10641 0.00001 0.00006 -0.00037 -0.00031 2.10609 A44 2.24895 0.00003 0.00024 0.00001 0.00025 2.24919 A45 1.98973 0.00001 -0.00032 0.00030 -0.00003 1.98970 A46 2.08884 -0.00001 0.00025 -0.00043 -0.00017 2.08867 A47 2.20454 -0.00000 0.00008 0.00011 0.00019 2.20474 A48 2.11431 0.00006 -0.00034 0.00068 0.00033 2.11464 A49 2.09349 -0.00004 0.00037 -0.00048 -0.00011 2.09338 A50 2.07539 -0.00002 -0.00003 -0.00020 -0.00022 2.07517 A51 2.10837 0.00000 0.00004 0.00009 0.00013 2.10849 A52 2.09849 0.00001 -0.00017 0.00004 -0.00013 2.09836 A53 2.07618 -0.00001 0.00012 -0.00011 0.00001 2.07618 A54 2.08996 0.00000 0.00019 -0.00002 0.00017 2.09013 A55 2.09948 -0.00000 0.00022 -0.00009 0.00013 2.09961 A56 2.09370 -0.00000 -0.00041 0.00012 -0.00029 2.09341 A57 2.09360 0.00001 0.00018 0.00004 0.00022 2.09382 A58 2.09510 -0.00000 0.00022 -0.00005 0.00017 2.09528 A59 2.09447 -0.00001 -0.00040 0.00001 -0.00039 2.09408 A60 2.08971 0.00000 0.00036 -0.00009 0.00026 2.08997 A61 2.09368 -0.00000 -0.00041 0.00013 -0.00028 2.09339 A62 2.09980 -0.00000 0.00005 -0.00003 0.00002 2.09981 A63 2.10844 0.00002 -0.00016 0.00022 0.00006 2.10849 A64 2.08329 -0.00002 0.00026 -0.00047 -0.00021 2.08308 A65 2.09142 -0.00000 -0.00010 0.00025 0.00015 2.09158 A66 2.10014 -0.00007 -0.00036 0.00022 -0.00014 2.10000 A67 2.14011 0.00010 0.00004 0.00023 0.00027 2.14038 A68 2.04283 -0.00003 0.00032 -0.00046 -0.00014 2.04269 A69 2.09443 0.00002 -0.00013 0.00018 0.00005 2.09448 A70 2.08665 0.00000 -0.00058 0.00066 0.00008 2.08673 A71 2.10210 -0.00003 0.00070 -0.00084 -0.00013 2.10197 A72 2.06988 -0.00001 0.00026 -0.00035 -0.00009 2.06980 A73 2.07635 0.00001 -0.00012 0.00003 -0.00010 2.07625 A74 2.13695 -0.00000 -0.00013 0.00032 0.00019 2.13714 A75 2.06249 -0.00002 0.00018 -0.00042 -0.00024 2.06225 A76 2.10096 0.00001 -0.00026 0.00046 0.00020 2.10116 A77 2.11973 0.00001 0.00008 -0.00004 0.00004 2.11977 A78 2.08250 0.00002 -0.00005 0.00023 0.00018 2.08268 A79 2.11938 -0.00000 0.00014 -0.00021 -0.00007 2.11932 A80 2.08131 -0.00002 -0.00009 -0.00003 -0.00012 2.08119 A81 2.08238 0.00009 -0.00006 0.00039 0.00033 2.08272 A82 2.05362 -0.00010 0.00025 -0.00054 -0.00029 2.05333 A83 2.14718 0.00000 -0.00019 0.00015 -0.00004 2.14713 A84 3.14111 0.00002 -0.00570 0.00704 0.00134 3.14245 A85 3.14263 -0.00005 -0.00227 0.00103 -0.00124 3.14139 D1 0.00099 0.00003 0.00146 -0.00020 0.00126 0.00225 D2 3.11879 -0.00008 0.00049 -0.00408 -0.00360 3.11519 D3 0.00707 -0.00004 -0.00051 -0.00151 -0.00203 0.00505 D4 -3.11262 0.00000 -0.00024 0.00029 0.00005 -3.11257 D5 1.27353 0.00003 0.00156 0.00196 0.00353 1.27706 D6 -0.83045 -0.00018 0.00009 0.00254 0.00263 -0.82782 D7 -2.93025 -0.00004 0.00119 0.00120 0.00238 -2.92786 D8 0.00277 -0.00001 -0.00056 -0.00022 -0.00078 0.00200 D9 3.11016 -0.00000 0.00330 -0.00213 0.00118 3.11134 D10 -0.00352 -0.00000 0.00039 0.00024 0.00062 -0.00289 D11 -3.13486 0.00002 -0.00201 0.00218 0.00017 -3.13469 D12 -3.10719 -0.00001 -0.00397 0.00238 -0.00159 -3.10878 D13 0.04465 0.00001 -0.00636 0.00431 -0.00204 0.04261 D14 -1.56830 0.00002 0.00190 0.00156 0.00346 -1.56484 D15 2.56888 -0.00000 0.00304 0.00152 0.00456 2.57345 D16 0.52849 0.00004 0.00259 0.00206 0.00466 0.53315 D17 1.53165 0.00003 0.00665 -0.00079 0.00586 1.53750 D18 -0.61435 0.00001 0.00779 -0.00083 0.00696 -0.60739 D19 -2.65475 0.00005 0.00734 -0.00028 0.00706 -2.64769 D20 -0.00124 0.00002 0.00057 0.00014 0.00071 -0.00053 D21 3.13302 0.00000 -0.00002 0.00034 0.00032 3.13334 D22 -0.00077 -0.00002 -0.00035 -0.00000 -0.00036 -0.00112 D23 -3.13489 -0.00000 0.00025 -0.00021 0.00004 -3.13485 D24 0.00253 0.00001 -0.00003 -0.00014 -0.00017 0.00236 D25 3.13341 -0.00001 0.00247 -0.00217 0.00031 3.13371 D26 -0.00882 -0.00001 -0.00198 0.00186 -0.00012 -0.00894 D27 -3.12644 0.00011 -0.00104 0.00583 0.00478 -3.12166 D28 0.01461 -0.00002 0.00159 -0.00310 -0.00151 0.01310 D29 -3.13925 -0.00004 0.00215 -0.00435 -0.00220 -3.14145 D30 0.92553 -0.00017 0.00072 0.00424 0.00496 0.93049 D31 3.04043 0.00020 0.00233 0.00507 0.00740 3.04783 D32 -1.12867 0.00001 0.00116 0.00469 0.00586 -1.12282 D33 3.05476 -0.00019 -0.00016 0.00332 0.00316 3.05792 D34 -1.11352 0.00018 0.00145 0.00415 0.00560 -1.10792 D35 1.00056 -0.00001 0.00028 0.00377 0.00405 1.00461 D36 -1.13994 -0.00019 -0.00026 0.00384 0.00358 -1.13636 D37 0.97497 0.00019 0.00135 0.00467 0.00602 0.98099 D38 3.08905 0.00000 0.00018 0.00429 0.00447 3.09352 D39 -1.05397 0.00005 -0.00236 0.00140 -0.00096 -1.05493 D40 1.07333 -0.00000 -0.00232 0.00298 0.00067 1.07401 D41 3.13770 0.00010 -0.00143 0.00156 0.00013 3.13783 D42 3.11947 -0.00007 -0.00392 0.00205 -0.00188 3.11759 D43 -1.03641 -0.00012 -0.00387 0.00362 -0.00024 -1.03666 D44 1.02795 -0.00001 -0.00298 0.00220 -0.00078 1.02717 D45 1.01324 -0.00004 -0.00313 0.00280 -0.00034 1.01290 D46 3.14054 -0.00009 -0.00309 0.00437 0.00129 -3.14135 D47 -1.07828 0.00002 -0.00220 0.00295 0.00075 -1.07753 D48 -0.01347 0.00013 -0.00143 0.00697 0.00554 -0.00792 D49 -3.13871 0.00011 -0.00132 0.00777 0.00646 -3.13226 D50 2.06811 -0.00004 -0.00116 0.00585 0.00469 2.07280 D51 -1.05714 -0.00005 -0.00104 0.00665 0.00561 -1.05153 D52 -2.11260 -0.00007 -0.00144 0.00483 0.00339 -2.10921 D53 1.04534 -0.00008 -0.00132 0.00563 0.00430 1.04964 D54 1.00447 0.00032 -0.00093 0.00231 0.00137 1.00584 D55 3.09981 0.00032 -0.00090 0.00201 0.00111 3.10092 D56 -1.09254 0.00031 0.00008 0.00102 0.00110 -1.09144 D57 -1.13079 -0.00032 -0.00176 -0.00133 -0.00309 -1.13389 D58 0.96455 -0.00032 -0.00173 -0.00163 -0.00336 0.96119 D59 3.05538 -0.00033 -0.00075 -0.00262 -0.00336 3.05202 D60 3.08532 0.00002 -0.00233 0.00161 -0.00073 3.08460 D61 -1.10252 0.00002 -0.00230 0.00131 -0.00099 -1.10352 D62 0.98831 0.00000 -0.00132 0.00032 -0.00100 0.98732 D63 2.38308 -0.00007 -0.00231 -0.00773 -0.01004 2.37304 D64 -0.78467 -0.00020 -0.00336 -0.01201 -0.01537 -0.80004 D65 -1.75277 0.00005 -0.00267 -0.00401 -0.00668 -1.75945 D66 1.36266 -0.00008 -0.00372 -0.00829 -0.01201 1.35065 D67 0.32207 -0.00011 -0.00242 -0.00632 -0.00874 0.31333 D68 -2.84569 -0.00024 -0.00347 -0.01060 -0.01407 -2.85976 D69 -0.01358 0.00004 -0.00046 0.00288 0.00242 -0.01116 D70 3.14124 0.00007 -0.00106 0.00423 0.00317 -3.13878 D71 3.10383 -0.00000 -0.00076 0.00089 0.00012 3.10395 D72 -0.02454 0.00002 -0.00137 0.00223 0.00087 -0.02367 D73 2.86408 0.00002 -0.00061 0.00213 0.00151 2.86560 D74 -0.27757 0.00000 -0.00021 0.00083 0.00062 -0.27696 D75 -0.29141 -0.00001 0.00002 0.00071 0.00073 -0.29068 D76 2.85012 -0.00003 0.00042 -0.00058 -0.00017 2.84995 D77 3.13162 -0.00002 0.00060 -0.00139 -0.00079 3.13084 D78 -0.02903 -0.00001 0.00005 -0.00059 -0.00055 -0.02957 D79 -0.00991 0.00000 0.00020 -0.00010 0.00010 -0.00981 D80 3.11263 0.00001 -0.00035 0.00069 0.00034 3.11297 D81 -3.13480 0.00002 -0.00062 0.00144 0.00082 -3.13398 D82 -0.00202 0.00001 -0.00061 0.00133 0.00072 -0.00130 D83 0.00673 -0.00000 -0.00024 0.00017 -0.00006 0.00667 D84 3.13951 -0.00001 -0.00022 0.00007 -0.00016 3.13936 D85 0.00638 -0.00000 -0.00010 -0.00001 -0.00011 0.00627 D86 3.13827 0.00000 -0.00018 0.00027 0.00009 3.13836 D87 -3.11639 -0.00001 0.00044 -0.00079 -0.00035 -3.11674 D88 0.01550 -0.00000 0.00037 -0.00052 -0.00015 0.01535 D89 3.13822 0.00001 0.00009 0.00015 0.00024 3.13846 D90 0.00042 0.00000 0.00003 0.00006 0.00008 0.00050 D91 0.00630 0.00000 0.00016 -0.00012 0.00004 0.00633 D92 -3.13151 -0.00000 0.00010 -0.00022 -0.00012 -3.13163 D93 -3.14134 -0.00001 -0.00012 -0.00008 -0.00020 -3.14155 D94 0.00390 -0.00000 -0.00020 0.00009 -0.00011 0.00379 D95 -0.00354 -0.00000 -0.00006 0.00001 -0.00005 -0.00359 D96 -3.14149 0.00000 -0.00014 0.00019 0.00005 -3.14144 D97 -0.00010 0.00000 0.00016 -0.00013 0.00004 -0.00006 D98 -3.13284 0.00001 0.00015 -0.00002 0.00013 -3.13270 D99 3.13784 -0.00000 0.00024 -0.00030 -0.00006 3.13778 D100 0.00510 0.00000 0.00023 -0.00019 0.00004 0.00513 D101 -3.12577 -0.00001 0.00005 -0.00020 -0.00015 -3.12592 D102 0.01585 -0.00001 -0.00062 0.00072 0.00010 0.01595 D103 0.00036 0.00000 -0.00006 -0.00095 -0.00101 -0.00065 D104 -3.14120 0.00001 -0.00073 -0.00003 -0.00076 3.14122 D105 -0.01345 0.00002 -0.00044 0.00109 0.00065 -0.01280 D106 3.12591 0.00000 -0.00001 0.00021 0.00020 3.12611 D107 -3.13920 0.00001 -0.00032 0.00186 0.00154 -3.13766 D108 0.00016 -0.00001 0.00011 0.00098 0.00109 0.00125 D109 3.14070 0.00000 -0.00003 0.00043 0.00039 3.14109 D110 -0.00055 0.00000 0.00019 0.00005 0.00024 -0.00031 D111 -0.00092 -0.00000 0.00064 -0.00050 0.00015 -0.00078 D112 3.14101 -0.00000 0.00087 -0.00088 -0.00001 3.14100 D113 -3.14106 -0.00000 -0.00013 0.00049 0.00036 -3.14070 D114 0.00069 -0.00000 0.00020 -0.00036 -0.00016 0.00052 D115 0.00020 -0.00000 -0.00036 0.00087 0.00051 0.00071 D116 -3.14125 -0.00000 -0.00003 0.00002 -0.00001 -3.14126 D117 0.00033 -0.00000 0.00039 -0.00084 -0.00045 -0.00013 D118 -3.14051 -0.00000 0.00047 -0.00110 -0.00064 -3.14115 D119 -3.14142 -0.00000 0.00006 0.00002 0.00008 -3.14134 D120 0.00093 -0.00000 0.00013 -0.00024 -0.00011 0.00082 D121 3.13888 -0.00001 0.00014 -0.00094 -0.00080 3.13808 D122 -0.00051 0.00001 -0.00028 -0.00008 -0.00036 -0.00087 D123 -0.00345 -0.00001 0.00007 -0.00069 -0.00062 -0.00407 D124 3.14034 0.00001 -0.00035 0.00017 -0.00018 3.14016 Item Value Threshold Converged? Maximum Force 0.000787 0.000002 NO RMS Force 0.000118 0.000001 NO Maximum Displacement 0.114872 0.000006 NO RMS Displacement 0.023038 0.000004 NO Predicted change in Energy=-1.345125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967857 7.961684 6.690102 2 9 0 -1.988075 10.825382 2.808236 3 9 0 2.381626 9.357558 -0.040050 4 8 0 1.083913 8.424401 4.478510 5 7 0 1.114042 11.203668 5.087545 6 7 0 2.127037 10.936251 5.936654 7 7 0 2.689395 12.624573 4.543029 8 7 0 -0.489125 7.381559 6.491992 9 7 0 3.765593 4.220449 11.977268 10 6 0 3.044994 11.812722 5.570718 11 6 0 1.466285 12.207607 4.265731 12 6 0 -0.106734 10.431598 5.117363 13 6 0 -0.052889 9.191918 4.184690 14 6 0 -1.351362 8.342433 4.379693 15 6 0 -1.368354 7.119160 3.455804 16 6 0 -1.476159 7.891775 5.808423 17 6 0 -2.187498 7.263876 8.046082 18 6 0 -0.866122 7.025976 7.768211 19 6 0 2.979494 4.697772 11.266323 20 6 0 0.121683 6.434103 8.679812 21 6 0 -0.116194 6.362211 10.059895 22 6 0 0.814713 5.791206 10.911187 23 6 0 2.014035 5.284489 10.391487 24 6 0 2.267014 5.357629 9.015524 25 6 0 1.326352 5.927966 8.172881 26 6 0 0.069863 9.647029 2.735737 27 6 0 1.183491 9.287191 1.976437 28 6 0 1.297384 9.720309 0.664751 29 6 0 0.335952 10.511594 0.056978 30 6 0 -0.779476 10.878312 0.802541 31 6 0 -0.891599 10.445338 2.113298 32 1 0 4.003276 11.871201 6.069566 33 1 0 0.809555 12.600081 3.501747 34 1 0 0.903118 7.978815 5.330038 35 1 0 -2.208617 8.979358 4.144354 36 1 0 -2.739544 7.049979 8.950081 37 1 0 -1.029714 6.771332 10.478788 38 1 0 0.623535 5.742630 11.977704 39 1 0 3.195163 4.965216 8.614064 40 1 0 1.516994 5.977876 7.106682 41 1 0 1.954609 8.669023 2.418856 42 1 0 0.458927 10.831252 -0.971620 43 1 0 -1.564192 11.495849 0.379646 44 1 0 -0.939533 11.081205 4.842929 45 1 0 -0.243821 10.107010 6.150379 46 1 0 -0.487531 6.498203 3.635161 47 1 0 -2.262941 6.517927 3.636967 48 1 0 -1.370068 7.428314 2.407769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922359 0.000000 3 F 8.709787 5.418629 0.000000 4 O 4.639191 4.241655 4.792935 0.000000 5 N 5.453489 3.868007 5.595276 2.845374 0.000000 6 N 5.947577 5.170439 6.186928 3.086046 1.348576 7 N 7.639172 5.303331 5.636729 4.497019 2.190252 8 N 2.553411 5.260877 7.403604 2.759724 4.376201 9 N 9.342929 12.680733 13.142343 9.005331 10.161907 10 C 7.227578 5.825627 6.160244 4.064416 2.081581 11 C 6.600534 3.995928 5.244080 3.808429 1.344376 12 C 4.093899 3.004427 5.826183 2.419632 1.444740 13 C 4.035790 2.882321 4.878804 1.402759 2.494797 14 C 2.845350 3.006645 5.873654 2.438657 3.842647 15 C 3.705259 3.813068 5.594084 2.960270 5.050552 16 C 1.734188 4.227201 7.157909 2.933655 4.265845 17 C 1.713061 6.337122 9.520815 4.977601 5.930857 18 C 2.540700 6.347883 8.772291 4.071899 5.344168 19 C 8.183270 11.565621 12.243575 7.972164 9.164272 20 C 3.979661 7.629535 9.470476 4.747432 6.052926 21 C 4.695295 8.718394 10.826823 6.069987 7.048223 22 C 6.069297 9.942654 11.623411 6.955970 7.956076 23 C 6.759207 10.209020 11.204552 6.759251 7.998654 24 C 6.292262 9.302286 9.900302 5.602616 7.136843 25 C 4.977436 7.984330 8.962585 4.465349 6.115341 26 C 5.263567 2.372527 3.623953 2.358045 3.007397 27 C 6.419447 3.621706 2.346636 2.648526 3.654682 28 C 7.588801 4.075532 1.343098 4.033572 4.668519 29 C 7.836806 3.615105 2.350744 4.946288 5.137216 30 C 6.925251 2.342291 3.607661 4.796524 4.696011 31 C 5.605937 1.352640 4.066224 3.685250 3.666580 32 H 8.016612 6.901181 6.802613 4.789005 3.123721 33 H 6.778582 3.384856 5.052691 4.297167 2.134815 34 H 4.102988 4.777177 5.738010 0.977923 3.240828 35 H 2.844809 2.289466 6.222749 3.355651 4.108190 36 H 2.447619 7.248492 10.600649 6.041756 6.857292 37 H 4.418990 8.728754 11.356573 6.572929 7.301150 38 H 6.766168 10.804351 12.672213 7.977578 8.805556 39 H 7.117813 9.742440 9.739004 5.790176 7.462284 40 H 4.921679 7.366170 7.952711 3.616674 5.616777 41 H 6.555498 4.510684 2.588946 2.249473 3.775299 42 H 8.870133 4.502796 2.595452 5.990614 6.105845 43 H 7.367663 2.554850 4.507539 5.766016 5.424262 44 H 4.154222 2.303229 6.151792 3.359427 2.071715 45 H 3.509145 3.837760 6.765801 2.718308 2.043542 46 H 4.198388 4.654022 5.469474 2.625054 5.178402 47 H 3.450069 4.395056 6.569321 3.942623 5.955196 48 H 4.601717 3.475972 4.877397 3.361871 5.254074 6 7 8 9 10 6 N 0.000000 7 N 2.260281 0.000000 8 N 4.448430 6.433556 0.000000 9 N 9.180190 11.271886 7.627811 0.000000 10 C 1.320893 1.357091 5.742295 9.960209 0.000000 11 C 2.201119 1.321647 5.663092 11.337959 2.085964 12 C 2.432209 3.599630 3.367279 10.031530 3.470795 13 C 3.296081 4.408135 2.965020 10.001029 4.287957 14 C 4.609910 5.889916 2.475589 10.044756 5.726202 15 C 5.739561 6.925096 3.171803 10.362205 6.780858 16 C 4.718929 6.430586 1.304539 8.888715 5.989253 17 C 6.045761 8.049381 2.305106 7.756028 7.361956 18 C 5.253937 7.374808 1.377426 6.858566 6.560392 19 C 8.249283 10.398125 6.482921 1.162425 9.114095 20 C 5.640540 7.875788 2.461161 5.389950 6.865986 21 C 6.554009 8.804790 3.729354 4.830294 7.736530 22 C 7.275964 9.526950 4.874269 3.508774 8.351851 23 C 7.197272 9.409432 5.086214 2.591300 8.180497 24 C 6.373386 8.543424 4.249801 3.508682 7.358000 25 C 5.542988 7.738104 2.869543 4.831033 6.659980 26 C 4.017453 4.358213 4.422022 11.336318 4.645293 27 C 4.392379 4.471382 5.178737 11.504597 4.770992 28 C 5.473554 5.041178 6.528254 12.818485 5.612561 29 C 6.161080 5.488900 7.203282 13.908065 6.279584 30 C 5.900024 5.392007 6.684417 13.778944 6.183462 31 C 4.896040 4.845222 5.359263 12.559323 5.414819 32 H 2.100493 2.150388 6.365296 9.669097 1.081930 33 H 3.229994 2.149108 6.153138 12.279693 3.146071 34 H 3.257666 5.039170 1.909239 8.155045 4.398227 35 H 5.083272 6.118583 3.319792 10.940427 6.137010 36 H 6.918631 8.942684 3.349109 7.712776 8.219775 37 H 6.924059 9.128276 4.069294 5.634484 8.130683 38 H 8.107311 10.339405 5.832420 3.491355 9.151991 39 H 6.630435 8.688779 4.890387 3.491592 7.494855 40 H 5.130945 7.219794 2.524417 5.645118 6.224098 41 H 4.188671 4.549549 4.921366 10.697323 4.583233 42 H 7.107592 6.213078 8.276756 14.910079 7.103042 43 H 6.694674 6.058116 7.446068 14.691593 6.949261 44 H 3.259002 3.954875 4.075495 10.959333 4.115974 45 H 2.520770 4.186341 2.757709 9.202154 3.749902 46 H 5.641728 6.960566 2.990285 9.636803 6.668525 47 H 6.639432 7.914399 3.470368 10.544299 7.742637 48 H 6.081808 6.931066 4.178412 11.324342 6.979975 11 12 13 14 15 11 C 0.000000 12 C 2.520689 0.000000 13 C 3.377698 1.552285 0.000000 14 C 4.784526 2.541234 1.563867 0.000000 15 C 5.880770 3.914680 2.560869 1.533055 0.000000 16 C 5.446492 2.967084 2.520432 1.503309 2.478583 17 C 7.216762 4.789721 4.815002 3.912137 4.665039 18 C 6.675087 4.382001 4.265475 3.667502 4.342554 19 C 10.377654 8.956074 8.918644 8.914345 9.261269 20 C 7.390901 5.359401 5.276565 4.929767 5.475379 21 C 8.381243 6.402236 6.521448 6.140978 6.764237 22 C 9.260498 7.480020 7.587051 7.339009 7.881116 23 C 9.260372 7.668558 7.620007 7.537811 7.931600 24 C 8.374001 6.824624 6.589437 6.594894 6.872363 25 C 7.397249 5.627844 5.334918 5.233362 5.561582 26 C 3.293545 2.513739 1.523700 2.534648 2.996179 27 C 3.721515 3.583262 2.532606 3.618520 3.660710 28 C 4.379753 4.722630 3.806889 4.766046 4.654258 29 C 4.676293 5.080341 4.350948 5.122319 5.095615 30 C 4.336376 4.389741 3.848478 4.421962 4.638729 31 C 3.646667 3.104934 2.562258 3.125722 3.618437 32 H 3.131024 4.457726 5.213808 6.631743 7.633351 33 H 1.081204 2.855191 3.581312 4.854680 5.897957 34 H 4.396884 2.661048 1.922859 2.473469 3.067791 35 H 4.892978 2.733800 2.166557 1.093592 2.154177 36 H 8.138382 5.749502 5.874944 4.948327 5.663217 37 H 8.624684 6.557005 6.813889 6.306408 7.039742 38 H 10.098548 8.341701 8.549046 8.269762 8.859189 39 H 8.622601 7.280850 6.930671 7.071519 7.216149 40 H 6.847125 5.140965 4.618727 4.610322 4.791312 41 H 4.021317 3.825932 2.724269 3.857589 3.810436 42 H 5.508082 6.128247 5.434787 6.173161 6.059758 43 H 4.979162 5.069791 4.697925 5.098010 5.353178 44 H 2.718437 1.091264 2.188338 2.808036 4.219693 45 H 3.299828 1.091454 2.176645 2.734174 4.177626 46 H 6.067315 4.220608 2.783342 2.168344 1.092522 47 H 6.831906 4.707189 3.512059 2.170586 1.092972 48 H 5.859911 4.237645 2.828905 2.173580 1.092683 16 17 18 19 20 16 C 0.000000 17 C 2.430509 0.000000 18 C 2.227672 1.371073 0.000000 19 C 7.735837 6.607015 5.696146 0.000000 20 C 3.594827 2.534256 1.468703 4.227525 0.000000 21 C 4.718483 3.026342 2.500958 3.716061 1.402278 22 C 5.974838 4.403505 3.772024 2.451121 2.423354 23 C 6.323280 5.203055 4.267278 1.428875 2.798650 24 C 5.542448 4.941282 3.762408 2.451354 2.423622 25 C 4.159480 3.761366 2.485221 3.716940 1.401563 26 C 3.861671 6.242985 5.750808 10.282607 6.757042 27 C 4.868782 7.231732 6.546652 10.516196 7.362254 28 C 6.123189 8.524230 7.899325 11.851105 8.742003 29 C 6.574672 8.985613 8.547376 12.901095 9.540708 30 C 5.870572 8.216784 7.960437 12.720835 9.089250 31 C 4.529498 6.855580 6.608384 11.480320 7.761176 32 H 6.777036 7.966161 7.076202 8.916978 7.172320 33 H 5.719561 7.622885 7.216734 11.289099 8.081139 34 H 2.428453 4.176115 3.159557 7.093382 3.770645 35 H 2.118598 4.262253 4.330165 9.796474 5.699034 36 H 3.489237 1.080612 2.215198 6.603427 2.939212 37 H 4.823589 2.738818 2.727422 4.581878 2.162349 38 H 6.862037 5.066927 4.646061 2.673637 3.406770 39 H 6.185274 5.880432 4.632088 2.674419 3.407086 40 H 3.782519 4.032310 2.686146 4.591316 2.151691 41 H 4.885023 7.127213 6.266717 9.751867 6.895945 42 H 7.638984 10.052297 9.623956 13.919055 10.611258 43 H 6.516803 8.779085 8.663600 13.615384 9.866925 44 H 3.375294 5.137081 5.000755 9.867471 6.119102 45 H 2.557901 3.931282 3.535168 8.113107 4.474581 46 H 2.764507 4.788775 4.183776 8.573007 5.081707 47 H 2.687324 4.472407 4.390489 9.434149 5.578865 48 H 3.433730 5.699632 5.399091 10.239557 6.523212 21 22 23 24 25 21 C 0.000000 22 C 1.384678 0.000000 23 C 2.410252 1.401865 0.000000 24 C 2.789189 2.427078 1.400937 0.000000 25 C 2.414608 2.789050 2.410225 1.385705 0.000000 26 C 8.029193 9.069739 9.023419 7.915943 6.706171 27 C 8.694077 9.601441 9.355453 8.134139 7.049873 28 C 10.076892 10.984547 10.714452 9.471461 8.411582 29 C 10.838827 11.845891 11.702165 10.514176 9.373282 30 C 10.321517 11.428246 11.447377 10.354328 9.124820 31 C 8.967809 10.098283 10.178679 9.137962 7.876834 32 H 7.952467 8.400867 8.125322 7.356622 6.849226 33 H 9.098205 10.062833 10.121125 9.218407 8.161108 34 H 5.101368 5.995222 5.840531 4.723732 3.530845 35 H 6.798626 8.068139 8.396995 7.541650 6.167335 36 H 2.930303 4.250082 5.271729 5.285258 4.288877 37 H 1.085066 2.132962 3.388618 3.874030 3.402869 38 H 2.146874 1.084604 2.158580 3.409363 3.873626 39 H 3.873901 3.409630 2.157830 1.084721 2.148019 40 H 3.396540 3.873281 3.393786 2.142642 1.084258 41 H 8.245914 9.038855 8.661493 7.387757 6.404444 42 H 11.916267 12.912388 12.739904 11.531382 10.412326 43 H 11.052519 12.211286 12.313475 11.266511 10.004553 44 H 7.082622 8.239249 8.550555 7.775076 6.540542 45 H 5.415176 6.512446 6.807469 6.088511 4.901058 46 H 6.436893 7.425378 7.306085 6.151157 4.919984 47 H 6.773978 7.931857 8.089341 7.127107 5.814258 48 H 7.827120 8.930930 8.932407 7.821670 6.538979 26 27 28 29 30 26 C 0.000000 27 C 1.395058 0.000000 28 C 2.408560 1.386031 0.000000 29 C 2.827370 2.429364 1.385595 0.000000 30 C 2.444315 2.786204 2.381870 1.390872 0.000000 31 C 1.396115 2.380343 2.723160 2.395771 1.384962 32 H 5.615433 5.601964 6.415622 7.172796 7.183459 33 H 3.139177 3.666284 4.071806 4.056169 3.574244 34 H 3.194941 3.610691 4.995312 5.877227 5.633509 35 H 2.760699 4.037452 4.994866 5.052645 4.100754 36 H 7.297638 8.308251 9.595528 10.026402 9.213056 37 H 8.332679 9.138807 10.508433 11.156555 10.514735 38 H 10.048126 10.625573 12.010782 12.842485 12.378526 39 H 8.138895 8.172171 9.455372 10.590615 10.572717 40 H 5.887447 6.114099 7.453356 8.464501 8.308444 41 H 2.146900 1.082816 2.148030 3.404936 3.868934 42 H 3.911298 3.405901 2.148235 1.084121 2.164141 43 H 3.411661 3.870100 3.379710 2.164120 1.084422 44 H 2.741533 3.992805 4.930822 4.985644 4.048644 45 H 3.459734 4.486771 5.711126 6.134277 5.429659 46 H 3.321860 3.649949 4.731937 5.439561 5.224396 47 H 4.005680 4.722719 5.636066 5.959861 5.408105 48 H 2.665269 3.187809 3.925131 4.235957 3.850719 31 32 33 34 35 31 C 0.000000 32 H 6.453289 0.000000 33 H 3.076464 4.162308 0.000000 34 H 4.433076 5.030760 4.970663 0.000000 35 H 2.829987 7.117359 4.757304 3.477042 0.000000 36 H 7.853978 8.775373 8.548923 5.218854 5.205708 37 H 9.137769 8.413137 9.275576 5.630585 6.811038 38 H 11.032570 9.159045 10.904177 7.019270 8.936378 39 H 9.433628 7.404062 9.493054 5.011994 8.080376 40 H 7.119932 6.479852 7.572953 2.745372 5.627118 41 H 3.368912 5.270547 4.235212 3.171278 4.517312 42 H 3.389626 7.951239 4.823143 6.931420 6.059579 43 H 2.135767 7.969490 4.074496 6.554656 4.573953 44 H 2.803126 5.153648 2.676763 3.641079 2.552713 45 H 4.102695 4.599644 3.786852 2.552967 3.025914 46 H 4.249613 7.413688 6.239643 2.645510 3.062277 47 H 4.430204 8.593053 6.815506 3.876159 2.513769 48 H 3.068889 7.875330 5.717929 3.743004 2.474799 36 37 38 39 40 36 H 0.000000 37 H 2.310435 0.000000 38 H 4.710198 2.457276 0.000000 39 H 6.299198 4.958713 4.304848 0.000000 40 H 4.760845 4.299581 4.957869 2.472637 0.000000 41 H 8.204468 8.801700 10.084994 7.323781 5.423052 42 H 11.089112 12.239724 13.914243 11.566447 9.483340 43 H 9.726231 11.162410 13.130142 11.537169 9.230100 44 H 6.029886 7.095495 9.047020 8.289903 6.099432 45 H 4.838637 5.520824 7.331973 6.658409 4.589634 46 H 5.798655 6.870502 8.450052 6.379793 4.042316 47 H 5.360915 6.956693 8.860063 7.548066 5.159311 48 H 6.694808 8.104864 9.919659 8.088652 5.702515 41 42 43 44 45 41 H 0.000000 42 H 4.290411 0.000000 43 H 4.952907 2.522026 0.000000 44 H 4.480047 5.985578 4.525818 0.000000 45 H 4.563460 7.193139 6.080593 1.772709 0.000000 46 H 3.486532 6.394805 6.060861 4.760979 4.405588 47 H 4.888634 6.874040 5.989833 4.901966 4.824480 48 H 3.548656 5.132785 4.549264 4.411234 4.738246 46 47 48 46 H 0.000000 47 H 1.775521 0.000000 48 H 1.774956 1.771146 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303598 0.0723977 0.0655968 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.6563071082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.023731 0.005992 -0.005844 Rot= 1.000000 -0.000169 -0.000201 0.000600 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3138 1660. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1110 585. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75142545 A.U. after 9 cycles NFock= 9 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 -0.000107831 0.000161083 0.000133902 2 9 -0.000076122 -0.000035328 -0.000042176 3 9 -0.000021050 0.000006302 0.000031285 4 8 -0.000202938 -0.000275031 0.000421929 5 7 0.000249204 0.000127577 0.000126396 6 7 0.000013473 -0.000258190 0.000134829 7 7 -0.000049343 0.000130824 -0.000157888 8 7 0.000088384 0.000022183 -0.000183807 9 7 0.000038323 -0.000056990 0.000096235 10 6 -0.000339647 -0.000059278 -0.000079851 11 6 0.000232965 0.000111722 -0.000066830 12 6 -0.000048834 0.000025061 0.000119264 13 6 -0.000022257 -0.000008049 0.000177483 14 6 -0.000157560 0.000062255 -0.000007055 15 6 0.000091961 0.000081392 -0.000016063 16 6 0.000455105 -0.000187390 -0.000048329 17 6 -0.000085452 -0.000159674 0.000023954 18 6 -0.000065465 0.000203330 -0.000047724 19 6 -0.000068291 0.000098274 -0.000206244 20 6 -0.000111455 0.000045347 0.000061125 21 6 -0.000019200 -0.000007681 0.000142543 22 6 -0.000129191 0.000045284 0.000073062 23 6 0.000034062 -0.000037865 0.000050040 24 6 0.000054002 -0.000014973 -0.000111197 25 6 0.000200523 -0.000090169 -0.000050192 26 6 0.000075462 -0.000001155 0.000076018 27 6 -0.000053782 -0.000035697 -0.000019137 28 6 0.000108967 -0.000070715 -0.000044647 29 6 -0.000104071 0.000077306 0.000052265 30 6 0.000017309 0.000018029 -0.000061292 31 6 0.000016320 -0.000177034 -0.000009061 32 1 -0.000034271 -0.000010602 -0.000005249 33 1 0.000040270 0.000036753 0.000050736 34 1 -0.000090919 0.000309629 -0.000553787 35 1 -0.000020148 -0.000054158 -0.000052189 36 1 0.000001703 -0.000005390 0.000031236 37 1 0.000015829 -0.000014320 0.000014479 38 1 -0.000041628 0.000016843 0.000008731 39 1 0.000015814 -0.000006424 -0.000039149 40 1 0.000005127 0.000021042 0.000000317 41 1 0.000023961 -0.000009936 -0.000004624 42 1 0.000004532 -0.000000002 -0.000013956 43 1 0.000002359 -0.000001637 0.000011845 44 1 0.000036540 -0.000061620 0.000071168 45 1 -0.000005583 -0.000014506 -0.000060163 46 1 -0.000003573 -0.000012961 0.000016027 47 1 0.000029710 0.000049113 0.000009310 48 1 0.000006706 0.000017428 -0.000053571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553787 RMS 0.000117558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606422 RMS 0.000091685 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.96D-06 DEPred=-1.35D-05 R= 3.69D-01 Trust test= 3.69D-01 RLast= 4.01D-02 DXMaxT set to 1.06D-01 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00260 0.00315 0.00370 0.00700 0.00812 Eigenvalues --- 0.00919 0.01164 0.01303 0.01557 0.01625 Eigenvalues --- 0.01798 0.01805 0.02032 0.02073 0.02080 Eigenvalues --- 0.02136 0.02147 0.02151 0.02183 0.02183 Eigenvalues --- 0.02191 0.02205 0.02212 0.02217 0.02222 Eigenvalues --- 0.02237 0.02245 0.02252 0.02261 0.02268 Eigenvalues --- 0.02277 0.02403 0.02488 0.02511 0.02893 Eigenvalues --- 0.03148 0.04467 0.04514 0.05004 0.05408 Eigenvalues --- 0.05551 0.05621 0.05883 0.05926 0.06224 Eigenvalues --- 0.06938 0.08068 0.08595 0.09586 0.12726 Eigenvalues --- 0.15608 0.15677 0.15906 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16005 0.16021 0.16143 0.16964 0.18298 Eigenvalues --- 0.18954 0.19194 0.20595 0.21858 0.22033 Eigenvalues --- 0.22332 0.22859 0.23222 0.23359 0.23638 Eigenvalues --- 0.23935 0.24548 0.24589 0.24952 0.24987 Eigenvalues --- 0.25005 0.25085 0.25158 0.25608 0.25899 Eigenvalues --- 0.27407 0.27718 0.29254 0.30206 0.30686 Eigenvalues --- 0.31085 0.32669 0.33610 0.34346 0.34458 Eigenvalues --- 0.34529 0.34585 0.34664 0.34774 0.35323 Eigenvalues --- 0.35418 0.35451 0.35452 0.35481 0.35495 Eigenvalues --- 0.35662 0.35826 0.35870 0.35961 0.36150 Eigenvalues --- 0.38684 0.39693 0.40964 0.41716 0.42441 Eigenvalues --- 0.42986 0.43123 0.45503 0.45978 0.46494 Eigenvalues --- 0.46817 0.46862 0.47018 0.47476 0.47721 Eigenvalues --- 0.47930 0.48109 0.49441 0.50832 0.52330 Eigenvalues --- 0.53245 0.54408 0.55472 0.57629 0.59622 Eigenvalues --- 0.63314 0.64488 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=-1.13162168D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64727 1.05317 -0.87511 -1.04052 0.46603 RFO-DIIS coefs: 1.00892 -0.03359 -0.14278 -0.06814 -0.01524 Iteration 1 RMS(Cart)= 0.00736047 RMS(Int)= 0.00001017 Iteration 2 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27714 0.00020 0.00003 0.00047 0.00050 3.27764 R2 3.23722 -0.00002 0.00011 -0.00012 -0.00002 3.23720 R3 2.55612 0.00003 0.00003 -0.00002 0.00001 2.55613 R4 2.53809 -0.00003 -0.00002 -0.00003 -0.00006 2.53803 R5 2.65083 -0.00028 0.00037 -0.00066 -0.00029 2.65054 R6 1.84801 -0.00061 -0.00002 -0.00056 -0.00058 1.84742 R7 2.54844 -0.00012 -0.00025 0.00023 -0.00002 2.54842 R8 2.54050 0.00019 0.00017 -0.00002 0.00016 2.54066 R9 2.73016 0.00013 -0.00014 0.00030 0.00016 2.73032 R10 2.49613 -0.00006 -0.00006 -0.00001 -0.00007 2.49606 R11 2.56453 0.00008 -0.00001 0.00010 0.00008 2.56461 R12 2.49755 -0.00022 -0.00038 0.00024 -0.00014 2.49741 R13 2.46522 -0.00012 -0.00021 0.00005 -0.00016 2.46506 R14 2.60296 0.00007 -0.00018 0.00032 0.00014 2.60310 R15 2.19667 0.00011 -0.00004 0.00009 0.00005 2.19671 R16 2.04455 -0.00003 -0.00012 0.00008 -0.00003 2.04452 R17 2.04318 -0.00005 0.00002 -0.00009 -0.00007 2.04311 R18 2.93339 0.00010 -0.00022 0.00042 0.00019 2.93359 R19 2.06219 -0.00008 0.00008 -0.00016 -0.00008 2.06211 R20 2.06255 -0.00005 0.00013 -0.00024 -0.00012 2.06243 R21 2.95528 -0.00031 -0.00057 0.00028 -0.00029 2.95499 R22 2.87937 -0.00005 -0.00017 0.00008 -0.00009 2.87929 R23 2.89705 -0.00008 0.00008 -0.00021 -0.00013 2.89693 R24 2.84084 -0.00008 -0.00073 0.00081 0.00008 2.84092 R25 2.06659 -0.00001 0.00018 -0.00025 -0.00007 2.06651 R26 2.06457 0.00001 -0.00003 0.00004 0.00001 2.06458 R27 2.06542 -0.00005 0.00013 -0.00022 -0.00009 2.06533 R28 2.06487 0.00006 -0.00011 0.00021 0.00010 2.06497 R29 2.59095 0.00003 0.00010 -0.00012 -0.00002 2.59094 R30 2.04206 0.00003 -0.00008 0.00013 0.00005 2.04211 R31 2.77545 0.00002 0.00005 -0.00003 0.00002 2.77546 R32 2.70018 -0.00010 0.00019 -0.00035 -0.00016 2.70003 R33 2.64992 0.00011 -0.00024 0.00040 0.00016 2.65008 R34 2.64857 0.00019 -0.00034 0.00063 0.00029 2.64886 R35 2.61666 -0.00008 0.00019 -0.00030 -0.00012 2.61655 R36 2.05048 -0.00001 0.00002 -0.00004 -0.00002 2.05046 R37 2.64914 0.00017 -0.00033 0.00057 0.00023 2.64938 R38 2.04960 0.00002 -0.00005 0.00008 0.00003 2.04964 R39 2.64739 0.00010 -0.00018 0.00032 0.00014 2.64753 R40 2.61860 -0.00009 0.00018 -0.00032 -0.00014 2.61846 R41 2.04983 0.00003 -0.00009 0.00015 0.00006 2.04989 R42 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R43 2.63628 0.00003 -0.00005 0.00010 0.00005 2.63632 R44 2.63828 -0.00002 -0.00003 0.00000 -0.00003 2.63824 R45 2.61922 0.00001 -0.00012 0.00015 0.00003 2.61925 R46 2.04623 0.00002 -0.00002 0.00005 0.00003 2.04626 R47 2.61839 0.00008 -0.00006 0.00017 0.00011 2.61850 R48 2.62837 -0.00005 0.00003 -0.00011 -0.00007 2.62829 R49 2.04869 0.00001 -0.00003 0.00005 0.00002 2.04872 R50 2.61720 0.00002 0.00003 -0.00000 0.00003 2.61723 R51 2.04926 -0.00001 0.00000 -0.00001 -0.00001 2.04925 A1 1.56497 -0.00002 -0.00058 0.00062 0.00004 1.56501 A2 1.85653 -0.00036 0.00186 -0.00304 -0.00117 1.85536 A3 1.91364 0.00012 0.00054 -0.00037 0.00017 1.91380 A4 2.11268 -0.00027 -0.00069 -0.00002 -0.00071 2.11197 A5 2.25633 0.00015 0.00013 0.00038 0.00050 2.25683 A6 1.78852 -0.00023 -0.00113 0.00079 -0.00035 1.78818 A7 1.78508 -0.00015 -0.00085 0.00062 -0.00023 1.78485 A8 1.95992 -0.00011 -0.00014 0.00002 -0.00013 1.95979 A9 2.00937 0.00026 0.00127 -0.00088 0.00039 2.00976 A10 2.12194 -0.00014 -0.00061 0.00039 -0.00022 2.12171 A11 2.15185 -0.00012 -0.00065 0.00048 -0.00017 2.15169 A12 1.92817 0.00001 0.00018 -0.00016 0.00001 1.92819 A13 2.14584 0.00003 0.00023 -0.00016 0.00006 2.14590 A14 2.20912 -0.00004 -0.00040 0.00031 -0.00008 2.20904 A15 1.96608 0.00004 0.00036 -0.00035 0.00001 1.96609 A16 1.89815 0.00003 -0.00003 0.00082 0.00079 1.89894 A17 1.85937 -0.00003 -0.00063 0.00014 -0.00049 1.85889 A18 1.92919 0.00005 0.00016 0.00027 0.00043 1.92962 A19 1.91296 -0.00008 -0.00021 -0.00035 -0.00057 1.91239 A20 1.89568 -0.00001 0.00032 -0.00054 -0.00022 1.89546 A21 1.91689 -0.00005 -0.00059 0.00056 -0.00003 1.91686 A22 1.92789 -0.00010 -0.00021 -0.00073 -0.00093 1.92695 A23 1.87268 -0.00000 0.00073 -0.00115 -0.00042 1.87227 A24 1.90719 0.00003 -0.00032 0.00061 0.00029 1.90748 A25 1.91306 0.00021 0.00052 0.00042 0.00094 1.91400 A26 1.92593 -0.00009 -0.00012 0.00027 0.00014 1.92607 A27 1.94710 -0.00006 0.00049 -0.00113 -0.00064 1.94646 A28 1.92866 -0.00031 -0.00155 0.00074 -0.00080 1.92785 A29 1.88353 0.00015 0.00035 0.00035 0.00070 1.88423 A30 1.90988 0.00023 -0.00026 0.00068 0.00042 1.91030 A31 1.90324 -0.00008 0.00055 -0.00058 -0.00003 1.90321 A32 1.89024 0.00007 0.00046 -0.00006 0.00040 1.89064 A33 1.92373 0.00000 0.00018 -0.00023 -0.00005 1.92368 A34 1.92636 -0.00004 0.00011 -0.00027 -0.00016 1.92620 A35 1.93080 0.00001 -0.00016 0.00025 0.00009 1.93089 A36 1.89655 0.00001 -0.00007 0.00010 0.00003 1.89658 A37 1.89603 0.00000 -0.00007 0.00013 0.00006 1.89610 A38 1.88950 0.00002 -0.00000 0.00003 0.00002 1.88952 A39 1.98251 0.00006 0.00055 -0.00059 -0.00004 1.98247 A40 2.14422 0.00000 -0.00007 -0.00021 -0.00029 2.14393 A41 2.15608 -0.00006 -0.00044 0.00084 0.00039 2.15647 A42 1.92760 -0.00007 0.00046 -0.00063 -0.00017 1.92743 A43 2.10609 0.00005 -0.00017 0.00041 0.00024 2.10634 A44 2.24919 0.00002 -0.00029 0.00027 -0.00002 2.24917 A45 1.98970 0.00013 -0.00028 0.00056 0.00027 1.98997 A46 2.08867 -0.00007 0.00008 -0.00023 -0.00015 2.08852 A47 2.20474 -0.00006 0.00021 -0.00035 -0.00014 2.20460 A48 2.11464 0.00003 0.00018 -0.00015 0.00004 2.11468 A49 2.09338 -0.00009 0.00005 -0.00024 -0.00019 2.09319 A50 2.07517 0.00005 -0.00024 0.00038 0.00015 2.07531 A51 2.10849 -0.00004 0.00014 -0.00024 -0.00010 2.10840 A52 2.09836 0.00004 -0.00022 0.00038 0.00016 2.09851 A53 2.07618 -0.00000 0.00008 -0.00013 -0.00005 2.07613 A54 2.09013 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0.00001 2.06980 A73 2.07625 0.00004 -0.00005 0.00012 0.00007 2.07632 A74 2.13714 -0.00003 0.00008 -0.00016 -0.00007 2.13706 A75 2.06225 0.00001 -0.00004 0.00009 0.00004 2.06229 A76 2.10116 -0.00001 0.00001 -0.00006 -0.00006 2.10111 A77 2.11977 0.00000 0.00004 -0.00002 0.00001 2.11979 A78 2.08268 0.00000 0.00002 -0.00004 -0.00002 2.08266 A79 2.11932 0.00001 0.00003 0.00002 0.00005 2.11937 A80 2.08119 -0.00001 -0.00005 0.00002 -0.00003 2.08116 A81 2.08272 0.00004 0.00003 0.00003 0.00006 2.08278 A82 2.05333 -0.00006 0.00006 -0.00018 -0.00011 2.05322 A83 2.14713 0.00002 -0.00009 0.00014 0.00005 2.14718 A84 3.14245 -0.00010 -0.00024 -0.00081 -0.00105 3.14140 A85 3.14139 0.00004 0.00067 0.00056 0.00123 3.14263 D1 0.00225 -0.00006 -0.00140 -0.00099 -0.00239 -0.00014 D2 3.11519 0.00001 -0.00010 0.00043 0.00033 3.11552 D3 0.00505 0.00008 0.00073 0.00203 0.00275 0.00780 D4 -3.11257 0.00001 0.00044 0.00019 0.00064 -3.11193 D5 1.27706 -0.00006 -0.00180 0.00155 -0.00025 1.27681 D6 -0.82782 0.00000 -0.00090 0.00090 0.00000 -0.82782 D7 -2.92786 0.00017 -0.00108 0.00170 0.00062 -2.92724 D8 0.00200 0.00002 0.00048 0.00011 0.00059 0.00259 D9 3.11134 0.00002 -0.00029 -0.00018 -0.00047 3.11086 D10 -0.00289 -0.00002 0.00043 -0.00097 -0.00054 -0.00343 D11 -3.13469 0.00001 -0.00005 0.00037 0.00031 -3.13437 D12 -3.10878 -0.00001 0.00130 -0.00063 0.00067 -3.10811 D13 0.04261 0.00003 0.00082 0.00070 0.00152 0.04413 D14 -1.56484 0.00010 -0.00049 0.00095 0.00046 -1.56438 D15 2.57345 -0.00000 -0.00092 0.00026 -0.00067 2.57278 D16 0.53315 0.00000 -0.00095 0.00040 -0.00055 0.53259 D17 1.53750 0.00009 -0.00142 0.00057 -0.00085 1.53665 D18 -0.60739 -0.00001 -0.00186 -0.00012 -0.00198 -0.60937 D19 -2.64769 -0.00000 -0.00189 0.00002 -0.00186 -2.64956 D20 -0.00053 -0.00002 -0.00127 0.00079 -0.00048 -0.00101 D21 3.13334 -0.00001 0.00040 -0.00067 -0.00027 3.13308 D22 -0.00112 0.00001 0.00152 -0.00135 0.00017 -0.00095 D23 -3.13485 -0.00000 -0.00018 0.00014 -0.00004 -3.13489 D24 0.00236 0.00001 -0.00111 0.00134 0.00022 0.00258 D25 3.13371 -0.00003 -0.00060 -0.00006 -0.00066 3.13305 D26 -0.00894 0.00003 0.00167 -0.00035 0.00132 -0.00762 D27 -3.12166 -0.00005 0.00035 -0.00176 -0.00141 -3.12307 D28 0.01310 0.00004 -0.00111 0.00199 0.00089 0.01398 D29 -3.14145 0.00001 -0.00084 0.00071 -0.00013 -3.14158 D30 0.93049 -0.00000 -0.00361 -0.00148 -0.00509 0.92539 D31 3.04783 -0.00014 -0.00444 -0.00164 -0.00608 3.04175 D32 -1.12282 -0.00010 -0.00446 -0.00067 -0.00513 -1.12795 D33 3.05792 0.00010 -0.00327 -0.00047 -0.00375 3.05417 D34 -1.10792 -0.00004 -0.00410 -0.00064 -0.00473 -1.11266 D35 1.00461 0.00000 -0.00412 0.00034 -0.00378 1.00083 D36 -1.13636 0.00006 -0.00291 -0.00120 -0.00411 -1.14047 D37 0.98099 -0.00008 -0.00373 -0.00136 -0.00509 0.97589 D38 3.09352 -0.00003 -0.00376 -0.00039 -0.00414 3.08938 D39 -1.05493 -0.00004 -0.00115 0.00048 -0.00067 -1.05560 D40 1.07401 0.00000 -0.00223 0.00109 -0.00114 1.07287 D41 3.13783 0.00000 -0.00234 0.00164 -0.00069 3.13713 D42 3.11759 0.00007 -0.00009 -0.00014 -0.00023 3.11736 D43 -1.03666 0.00011 -0.00117 0.00046 -0.00070 -1.03736 D44 1.02717 0.00011 -0.00128 0.00102 -0.00026 1.02691 D45 1.01290 -0.00016 -0.00045 -0.00122 -0.00168 1.01122 D46 -3.14135 -0.00012 -0.00153 -0.00062 -0.00215 3.13969 D47 -1.07753 -0.00012 -0.00164 -0.00006 -0.00170 -1.07923 D48 -0.00792 -0.00013 -0.00404 -0.00003 -0.00407 -0.01200 D49 -3.13226 -0.00020 -0.00381 -0.00184 -0.00565 -3.13791 D50 2.07280 -0.00007 -0.00403 0.00020 -0.00383 2.06898 D51 -1.05153 -0.00014 -0.00380 -0.00161 -0.00540 -1.05694 D52 -2.10921 0.00005 -0.00416 0.00139 -0.00277 -2.11198 D53 1.04964 -0.00002 -0.00394 -0.00041 -0.00435 1.04530 D54 1.00584 -0.00011 -0.00116 0.00162 0.00046 1.00630 D55 3.10092 -0.00012 -0.00105 0.00142 0.00037 3.10128 D56 -1.09144 -0.00012 -0.00109 0.00144 0.00035 -1.09109 D57 -1.13389 0.00016 0.00066 0.00097 0.00162 -1.13227 D58 0.96119 0.00015 0.00076 0.00077 0.00153 0.96272 D59 3.05202 0.00015 0.00073 0.00079 0.00151 3.05353 D60 3.08460 -0.00001 -0.00007 0.00098 0.00091 3.08551 D61 -1.10352 -0.00002 0.00003 0.00079 0.00082 -1.10269 D62 0.98732 -0.00002 -0.00000 0.00081 0.00081 0.98812 D63 2.37304 0.00002 0.00152 -0.00193 -0.00041 2.37264 D64 -0.80004 0.00010 0.00296 -0.00040 0.00257 -0.79748 D65 -1.75945 -0.00011 0.00093 -0.00240 -0.00147 -1.76092 D66 1.35065 -0.00003 0.00237 -0.00086 0.00150 1.35215 D67 0.31333 -0.00003 0.00171 -0.00274 -0.00104 0.31229 D68 -2.85976 0.00005 0.00315 -0.00121 0.00194 -2.85782 D69 -0.01116 -0.00009 0.00003 -0.00269 -0.00265 -0.01381 D70 -3.13878 -0.00005 -0.00025 -0.00131 -0.00156 -3.14034 D71 3.10395 -0.00001 0.00035 -0.00066 -0.00031 3.10364 D72 -0.02367 0.00003 0.00006 0.00072 0.00078 -0.02289 D73 2.86560 0.00004 -0.00017 0.00173 0.00156 2.86715 D74 -0.27696 0.00004 -0.00015 0.00168 0.00154 -0.27542 D75 -0.29068 0.00001 0.00012 0.00029 0.00041 -0.29027 D76 2.84995 0.00001 0.00015 0.00024 0.00039 2.85034 D77 3.13084 -0.00001 -0.00002 -0.00016 -0.00017 3.13066 D78 -0.02957 -0.00000 -0.00020 0.00018 -0.00002 -0.02959 D79 -0.00981 -0.00001 -0.00004 -0.00011 -0.00015 -0.00996 D80 3.11297 0.00000 -0.00022 0.00022 0.00000 3.11297 D81 -3.13398 0.00001 0.00008 0.00007 0.00015 -3.13384 D82 -0.00130 0.00001 0.00026 0.00001 0.00027 -0.00103 D83 0.00667 0.00000 0.00011 0.00002 0.00013 0.00680 D84 3.13936 0.00001 0.00029 -0.00004 0.00025 3.13961 D85 0.00627 0.00000 -0.00004 0.00012 0.00008 0.00635 D86 3.13836 0.00000 -0.00015 0.00026 0.00011 3.13847 D87 -3.11674 -0.00000 0.00014 -0.00022 -0.00007 -3.11682 D88 0.01535 -0.00000 0.00003 -0.00007 -0.00005 0.01530 D89 3.13846 0.00000 -0.00012 0.00018 0.00007 3.13853 D90 0.00050 0.00000 0.00006 -0.00004 0.00002 0.00052 D91 0.00633 0.00000 -0.00001 0.00004 0.00004 0.00637 D92 -3.13163 -0.00000 0.00017 -0.00018 -0.00001 -3.13163 D93 -3.14155 -0.00000 0.00018 -0.00027 -0.00009 3.14155 D94 0.00379 -0.00000 -0.00002 -0.00006 -0.00008 0.00371 D95 -0.00359 -0.00000 0.00000 -0.00005 -0.00004 -0.00363 D96 -3.14144 -0.00000 -0.00020 0.00017 -0.00003 -3.14147 D97 -0.00006 -0.00000 -0.00009 0.00006 -0.00003 -0.00009 D98 -3.13270 -0.00001 -0.00026 0.00011 -0.00015 -3.13286 D99 3.13778 -0.00000 0.00011 -0.00016 -0.00005 3.13773 D100 0.00513 -0.00001 -0.00007 -0.00010 -0.00017 0.00497 D101 -3.12592 -0.00001 0.00024 -0.00069 -0.00046 -3.12638 D102 0.01595 -0.00003 -0.00013 -0.00059 -0.00072 0.01523 D103 -0.00065 0.00005 0.00002 0.00102 0.00104 0.00039 D104 3.14122 0.00003 -0.00034 0.00112 0.00078 -3.14119 D105 -0.01280 -0.00002 -0.00104 0.00165 0.00061 -0.01218 D106 3.12611 0.00001 0.00003 0.00031 0.00034 3.12645 D107 -3.13766 -0.00008 -0.00082 -0.00010 -0.00092 -3.13858 D108 0.00125 -0.00005 0.00025 -0.00144 -0.00119 0.00006 D109 3.14109 -0.00002 0.00001 -0.00038 -0.00036 3.14073 D110 -0.00031 -0.00002 -0.00031 0.00009 -0.00022 -0.00053 D111 -0.00078 -0.00000 0.00038 -0.00048 -0.00010 -0.00088 D112 3.14100 0.00000 0.00006 -0.00001 0.00004 3.14105 D113 -3.14070 -0.00002 0.00000 -0.00037 -0.00037 -3.14106 D114 0.00052 0.00001 -0.00015 0.00024 0.00009 0.00062 D115 0.00071 -0.00002 0.00032 -0.00084 -0.00051 0.00019 D116 -3.14126 0.00000 0.00017 -0.00022 -0.00005 -3.14131 D117 -0.00013 0.00002 -0.00006 0.00044 0.00038 0.00026 D118 -3.14115 0.00003 0.00005 0.00042 0.00047 -3.14068 D119 -3.14134 -0.00000 0.00010 -0.00018 -0.00008 -3.14143 D120 0.00082 0.00001 0.00021 -0.00020 0.00001 0.00083 D121 3.13808 0.00005 0.00082 -0.00060 0.00022 3.13830 D122 -0.00087 0.00002 -0.00023 0.00072 0.00049 -0.00039 D123 -0.00407 0.00004 0.00071 -0.00058 0.00013 -0.00394 D124 3.14016 0.00001 -0.00034 0.00074 0.00040 3.14056 Item Value Threshold Converged? Maximum Force 0.000606 0.000002 NO RMS Force 0.000092 0.000001 NO Maximum Displacement 0.037432 0.000006 NO RMS Displacement 0.007362 0.000004 NO Predicted change in Energy=-5.344722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969207 7.962171 6.690233 2 9 0 -1.994850 10.818208 2.801929 3 9 0 2.384407 9.361304 -0.037271 4 8 0 1.079213 8.423892 4.477568 5 7 0 1.114906 11.199055 5.093405 6 7 0 2.122567 10.925691 5.946940 7 7 0 2.699804 12.612455 4.557051 8 7 0 -0.490204 7.383336 6.489969 9 7 0 3.770567 4.228510 11.973851 10 6 0 3.046280 11.798092 5.585924 11 6 0 1.476085 12.201642 4.273687 12 6 0 -0.109304 10.432068 5.117073 13 6 0 -0.056441 9.192784 4.183647 14 6 0 -1.355059 8.343713 4.378250 15 6 0 -1.371898 7.121568 3.452977 16 6 0 -1.478265 7.891862 5.806785 17 6 0 -2.187866 7.263192 8.045032 18 6 0 -0.866128 7.027970 7.766645 19 6 0 2.984612 4.705592 11.262546 20 6 0 0.123002 6.437724 8.677877 21 6 0 -0.114623 6.364517 10.058019 22 6 0 0.817540 5.794860 10.908740 23 6 0 2.017896 5.290974 10.388340 24 6 0 2.270734 5.365534 9.012349 25 6 0 1.328790 5.934473 8.170311 26 6 0 0.067494 9.647205 2.734627 27 6 0 1.183223 9.289537 1.977345 28 6 0 1.297961 9.721562 0.665354 29 6 0 0.335139 10.509466 0.055258 30 6 0 -0.782767 10.873248 0.798470 31 6 0 -0.895738 10.441225 2.109482 32 1 0 4.002427 11.851524 6.089374 33 1 0 0.824791 12.598198 3.507212 34 1 0 0.896604 7.978857 5.328642 35 1 0 -2.212578 8.980574 4.143890 36 1 0 -2.739030 7.048507 8.949414 37 1 0 -1.028930 6.771377 10.477371 38 1 0 0.626479 5.745178 11.975244 39 1 0 3.199654 4.975346 8.610416 40 1 0 1.519220 5.985681 7.104134 41 1 0 1.955471 8.674084 2.421618 42 1 0 0.458841 10.828414 -0.973487 43 1 0 -1.568837 11.487687 0.373592 44 1 0 -0.938773 11.084973 4.840565 45 1 0 -0.251455 10.106673 6.149084 46 1 0 -0.491261 6.500252 3.632037 47 1 0 -2.266654 6.520398 3.633227 48 1 0 -1.373198 7.431860 2.405222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.921913 0.000000 3 F 8.710802 5.418627 0.000000 4 O 4.636677 4.241507 4.792290 0.000000 5 N 5.450436 3.881557 5.595783 2.842896 0.000000 6 N 5.938105 5.182255 6.190852 3.083284 1.348566 7 N 7.636314 5.323490 5.637132 4.491847 2.190269 8 N 2.553548 5.259652 7.401392 2.756009 4.368807 9 N 9.342451 12.680233 13.135222 9.002159 10.147984 10 C 7.219409 5.841557 6.164116 4.059930 2.081256 11 C 6.601017 4.015887 5.241844 3.804007 1.344458 12 C 4.093198 3.010694 5.825151 2.419569 1.444824 13 C 4.035045 2.882460 4.878759 1.402603 2.494962 14 C 2.845402 3.002873 5.875026 2.437616 3.842545 15 C 3.706459 3.804876 5.595362 2.958679 5.049861 16 C 1.734454 4.226052 7.157687 2.930967 4.262742 17 C 1.713052 6.337628 9.520052 4.974720 5.925489 18 C 2.540537 6.347308 8.769922 4.068289 5.335602 19 C 8.182866 11.564651 12.236084 7.968201 9.149817 20 C 3.979500 7.628939 9.466524 4.743606 6.041737 21 C 4.695011 8.719028 10.823158 6.066935 7.037890 22 C 6.068977 9.943035 11.618509 6.952716 7.944298 23 C 6.758881 10.208137 11.198003 6.755259 7.984807 24 C 6.292195 9.300331 9.893165 5.597992 7.122080 25 C 4.977446 7.982292 8.956668 4.460477 6.101551 26 C 5.263812 2.372559 3.623981 2.357523 3.011501 27 C 6.419960 3.621729 2.346629 2.647881 3.655236 28 C 7.589687 4.075560 1.343068 4.032961 4.671630 29 C 7.837749 3.615020 2.350816 4.945714 5.144559 30 C 6.925876 2.342226 3.607690 4.796048 4.706779 31 C 5.606091 1.352643 4.066218 3.684819 3.677062 32 H 8.005733 6.916817 6.808448 4.784533 3.123371 33 H 6.783715 3.408250 5.047103 4.293152 2.134894 34 H 4.098622 4.775636 5.737399 0.977615 3.236150 35 H 2.844907 2.285861 6.225700 3.355164 4.110400 36 H 2.447787 7.249553 10.599960 6.038880 6.851910 37 H 4.418719 8.730536 11.354131 6.570595 7.292973 38 H 6.765748 10.805402 12.667564 7.974686 8.794490 39 H 7.117799 9.739632 9.730557 5.785255 7.446482 40 H 4.921768 7.362810 7.946260 3.610724 5.602300 41 H 6.555940 4.510757 2.588898 2.248856 3.771004 42 H 8.871272 4.502718 2.595519 5.990040 6.113507 43 H 7.368191 2.554703 4.507599 5.765555 5.437133 44 H 4.158826 2.311385 6.148808 3.359373 2.072327 45 H 3.503985 3.840463 6.765673 2.719632 2.043207 46 H 4.198807 4.646999 5.469818 2.623300 5.176303 47 H 3.452185 4.385898 6.570819 3.940942 5.954569 48 H 4.603238 3.465715 4.879356 3.360516 5.254402 6 7 8 9 10 6 N 0.000000 7 N 2.260568 0.000000 8 N 4.435057 6.423084 0.000000 9 N 9.159247 11.244821 7.627586 0.000000 10 C 1.320856 1.357134 5.728358 9.931202 0.000000 11 C 2.201309 1.321571 5.656347 11.319364 2.085744 12 C 2.431788 3.599833 3.365219 10.027609 3.470382 13 C 3.295489 4.408001 2.963338 9.998864 4.287294 14 C 4.606656 5.890335 2.475813 10.044903 5.723897 15 C 5.736069 6.924419 3.173204 10.364363 6.777878 16 C 4.710600 6.426670 1.304455 8.888368 5.981548 17 C 6.032887 8.041763 2.305366 7.755503 7.349069 18 C 5.237925 7.362325 1.377500 6.858317 6.543435 19 C 8.227297 10.371271 6.482450 1.162449 9.084679 20 C 5.621221 7.858016 2.461127 5.389694 6.843923 21 C 6.535312 8.787399 3.729616 4.829870 7.714576 22 C 7.255893 9.506128 4.874319 3.508317 8.326971 23 C 7.175446 9.384722 5.085847 2.591241 8.152506 24 C 6.350908 8.517725 4.249318 3.508963 7.329370 25 C 5.521388 7.715619 2.869059 4.831097 6.634069 26 C 4.022040 4.363827 4.420263 11.333061 4.650739 27 C 4.395117 4.471765 5.176653 11.499499 4.773434 28 C 5.479512 5.046556 6.526176 12.812865 5.619662 29 C 6.170904 5.502757 7.201346 13.903432 6.292782 30 C 5.911891 5.411106 6.682682 13.775867 6.199729 31 C 4.906216 4.861353 5.357593 12.556990 5.428282 32 H 2.100316 2.150316 6.348930 9.632817 1.081912 33 H 3.230135 2.148962 6.149864 12.264308 3.145826 34 H 3.251017 5.031612 1.904353 8.153745 4.390200 35 H 5.082121 6.123133 3.319914 10.940221 6.137871 36 H 6.905254 8.934835 3.349358 7.711968 8.206183 37 H 6.907609 9.114375 4.069902 5.633897 8.111810 38 H 8.088044 10.319291 5.832563 3.490784 9.127794 39 H 6.607634 8.660546 4.889762 3.492334 7.464646 40 H 5.109484 7.196912 2.523574 5.645383 6.198468 41 H 4.186353 4.541461 4.919231 10.691252 4.578441 42 H 7.118269 6.228288 8.274806 14.905026 7.117653 43 H 6.708540 6.081753 7.444407 14.689141 6.968791 44 H 3.259024 3.956364 4.077237 10.957771 4.116399 45 H 2.519451 4.186100 2.754953 9.200944 3.748746 46 H 5.636966 6.956837 2.991256 9.638976 6.663257 47 H 6.635144 7.914058 3.472954 10.548308 7.739144 48 H 6.080378 6.932408 4.179377 11.326007 6.979444 11 12 13 14 15 11 C 0.000000 12 C 2.521140 0.000000 13 C 3.377865 1.552387 0.000000 14 C 4.786431 2.541455 1.563714 0.000000 15 C 5.881473 3.914431 2.560125 1.532988 0.000000 16 C 5.445436 2.966885 2.519634 1.503349 2.478927 17 C 7.213589 4.789065 4.814208 3.912337 4.666137 18 C 6.667353 4.379600 4.263788 3.667621 4.344225 19 C 10.359081 8.951630 8.915924 8.914157 9.263125 20 C 7.379056 5.356126 5.274530 4.929934 5.477403 21 C 8.370237 6.399840 6.520025 6.141308 6.766124 22 C 9.246862 7.477041 7.585289 7.339218 7.883032 23 C 9.243368 7.664339 7.617428 7.537719 7.933538 24 C 8.355761 6.819643 6.586345 6.594754 6.874520 25 C 7.381245 5.623055 5.331881 5.233279 5.563825 26 C 3.298178 2.514621 1.523653 2.534611 2.994449 27 C 3.720122 3.582443 2.532567 3.619642 3.661451 28 C 4.382076 4.722607 3.806888 4.766822 4.653919 29 C 4.686188 5.081878 4.350928 5.122062 5.092772 30 C 4.352490 4.393008 3.848497 4.420508 4.633421 31 C 3.661747 3.108724 2.562261 3.123754 3.612731 32 H 3.130767 4.457191 5.212975 6.628374 7.629314 33 H 1.081168 2.855924 3.582036 4.859125 5.901005 34 H 4.390973 2.659861 1.921700 2.471104 3.065806 35 H 4.898812 2.734536 2.166920 1.093552 2.154068 36 H 8.135380 5.748981 5.874244 4.948583 5.664381 37 H 8.616761 6.555850 6.813216 6.306970 7.041475 38 H 10.085719 8.339235 8.547593 8.270017 8.860981 39 H 8.602166 7.275196 6.927137 7.071247 7.218347 40 H 6.830187 5.135257 4.614918 4.610015 4.793720 41 H 4.012933 3.823517 2.724259 3.859684 3.813842 42 H 5.518458 6.129828 5.434779 6.172930 6.056888 43 H 4.999202 5.073970 4.697918 5.095837 5.346437 44 H 2.720264 1.091219 2.188706 2.810968 4.221561 45 H 3.300060 1.091392 2.176274 2.731634 4.175553 46 H 6.065312 4.220238 2.782637 2.168255 1.092528 47 H 6.833360 4.707135 3.511360 2.170378 1.092924 48 H 5.861774 4.237076 2.827984 2.173625 1.092737 16 17 18 19 20 16 C 0.000000 17 C 2.430743 0.000000 18 C 2.227571 1.371065 0.000000 19 C 7.735303 6.606681 5.695873 0.000000 20 C 3.594683 2.534167 1.468712 4.227245 0.000000 21 C 4.718611 3.026230 2.501065 3.715935 1.402361 22 C 5.974787 4.403326 3.772010 2.451099 2.423304 23 C 6.322848 5.202804 4.267088 1.428793 2.798453 24 C 5.541928 4.941246 3.762363 2.451231 2.423678 25 C 4.158989 3.761391 2.485227 3.716693 1.401717 26 C 3.861186 6.242642 5.749196 10.278839 6.754708 27 C 4.868431 7.230985 6.544503 10.510590 7.358943 28 C 6.122871 8.523745 7.897282 11.845051 8.738687 29 C 6.574218 8.985563 8.545720 12.896044 9.538010 30 C 5.869889 8.217023 7.959181 12.717311 9.087318 31 C 4.528646 6.855672 6.607168 11.477507 7.759488 32 H 6.767330 7.949661 7.055688 8.880427 7.145594 33 H 5.722036 7.624316 7.213141 11.274008 8.073396 34 H 2.424086 4.171919 3.155197 7.091209 3.767084 35 H 2.118898 4.262502 4.330120 9.795995 5.698953 36 H 3.489541 1.080637 2.215203 6.603022 2.939050 37 H 4.824082 2.738848 2.727707 4.581756 2.162511 38 H 6.862076 5.066702 4.646046 2.673849 3.406719 39 H 6.184606 5.880414 4.632041 2.674472 3.407182 40 H 3.781740 4.032346 2.686108 4.591120 2.151844 41 H 4.884851 7.126054 6.264218 9.745259 6.892026 42 H 7.638573 10.052341 9.622308 13.913625 10.608476 43 H 6.515960 8.779553 8.662568 13.612495 9.865373 44 H 3.379437 5.141484 5.002649 9.865662 6.119580 45 H 2.554921 3.928065 3.531676 8.111183 4.471711 46 H 2.764106 4.789058 4.184972 8.574798 5.083476 47 H 2.688275 4.474593 4.393660 9.437999 5.582633 48 H 3.434133 5.700842 5.400473 10.240861 6.524809 21 22 23 24 25 21 C 0.000000 22 C 1.384616 0.000000 23 C 2.410237 1.401989 0.000000 24 C 2.789501 2.427425 1.401013 0.000000 25 C 2.414916 2.789240 2.410105 1.385632 0.000000 26 C 8.027533 9.067484 9.019986 7.911812 6.702382 27 C 8.691228 9.597724 9.350402 8.128454 7.044891 28 C 10.074091 10.980745 10.709102 9.465389 8.406390 29 C 10.836886 11.843069 11.697730 10.508855 9.368671 30 C 10.320577 11.426660 11.444260 10.350197 9.121086 31 C 8.967102 10.097077 10.176140 9.134481 7.873563 32 H 7.925117 8.369765 8.090752 7.321926 6.818367 33 H 9.091443 10.053261 10.107865 9.203733 8.148849 34 H 5.098595 5.992794 5.838026 4.720951 3.527233 35 H 6.798683 8.068059 8.396619 7.541253 6.167017 36 H 2.929907 4.249679 5.271411 5.285271 4.288966 37 H 1.085058 2.132866 3.388609 3.874334 3.403202 38 H 2.146757 1.084621 2.158844 3.409758 3.873833 39 H 3.874246 3.410038 2.158051 1.084753 2.147964 40 H 3.396821 3.873472 3.393715 2.142577 1.084260 41 H 8.242209 9.034161 8.655518 7.381303 6.398881 42 H 11.914250 12.909401 12.735187 11.525750 10.407522 43 H 11.052136 12.210340 12.310933 11.262822 10.001163 44 H 7.084050 8.239701 8.549276 7.772818 6.538862 45 H 5.413153 6.510668 6.805306 6.085895 4.897938 46 H 6.438441 7.427041 7.307931 6.153369 4.922258 47 H 6.777425 7.935474 8.093232 7.131378 5.818562 48 H 7.828699 8.932464 8.933817 7.823175 6.540578 26 27 28 29 30 26 C 0.000000 27 C 1.395082 0.000000 28 C 2.408624 1.386049 0.000000 29 C 2.827391 2.429380 1.385653 0.000000 30 C 2.444346 2.786216 2.381917 1.390833 0.000000 31 C 1.396098 2.380320 2.723185 2.395737 1.384976 32 H 5.621125 5.605396 6.424241 7.187536 7.200609 33 H 3.143047 3.662814 4.071251 4.064302 3.591236 34 H 3.193702 3.609879 4.994434 5.876037 5.632073 35 H 2.762092 4.039906 4.997316 5.054234 4.101025 36 H 7.297492 8.307589 9.595216 10.026702 9.213767 37 H 8.332024 9.137024 10.506841 11.155915 10.515088 38 H 10.046258 10.622167 12.007337 12.840147 12.377534 39 H 8.133978 8.165530 9.448123 10.584076 10.567470 40 H 5.882760 6.108382 7.447393 8.458920 8.303545 41 H 2.146950 1.082833 2.148021 3.404961 3.868963 42 H 3.911331 3.405918 2.148265 1.084134 2.164124 43 H 3.411661 3.870106 3.379771 2.164112 1.084418 44 H 2.741300 3.990550 4.928920 4.985300 4.050641 45 H 3.459965 4.486582 5.711418 6.135230 5.431298 46 H 3.319770 3.649934 4.730684 5.435999 5.218925 47 H 4.004080 4.723529 5.635797 5.956832 5.402321 48 H 2.663054 3.188939 3.924916 4.232305 3.843620 31 32 33 34 35 31 C 0.000000 32 H 6.466877 0.000000 33 H 3.092960 4.162025 0.000000 34 H 4.431562 5.022190 4.965992 0.000000 35 H 2.829555 7.117131 4.766359 3.474780 0.000000 36 H 7.854484 8.757627 8.550874 5.214727 5.206064 37 H 9.138221 8.389098 9.272068 5.628064 6.811355 38 H 11.031920 9.128415 10.895447 7.017093 8.936338 39 H 9.429221 7.367626 9.475787 5.009506 8.079850 40 H 7.115507 6.450129 7.559462 2.740944 5.626611 41 H 3.368918 5.266743 4.225591 3.171014 4.520264 42 H 3.389616 7.967921 4.831431 6.930256 6.061232 43 H 2.135757 7.990089 4.096616 6.553076 4.573309 44 H 2.806256 5.153890 2.679148 3.640713 2.556645 45 H 4.104316 4.598214 3.787543 2.553188 3.022402 46 H 4.244178 7.407284 6.239593 2.644034 3.062176 47 H 4.424261 8.588069 6.820012 3.873982 2.513198 48 H 3.061324 7.874246 5.721590 3.741336 2.475084 36 37 38 39 40 36 H 0.000000 37 H 2.309956 0.000000 38 H 4.709667 2.457048 0.000000 39 H 6.299276 4.959050 4.305338 0.000000 40 H 4.761024 4.299897 4.958078 2.472553 0.000000 41 H 8.203229 8.798983 10.080500 7.316412 5.416991 42 H 11.089546 12.239083 13.911758 11.559484 9.477575 43 H 9.727301 11.163396 13.129895 11.532318 9.225419 44 H 6.034619 7.098509 9.048043 8.286489 6.096578 45 H 4.835521 5.519306 7.330590 6.655736 4.585847 46 H 5.798926 6.871768 8.451543 6.382198 4.045032 47 H 5.363197 6.959689 8.863432 7.552491 5.163910 48 H 6.696186 8.106439 9.921135 8.090110 5.704147 41 42 43 44 45 41 H 0.000000 42 H 4.290428 0.000000 43 H 4.952930 2.522051 0.000000 44 H 4.476643 5.985177 4.529128 0.000000 45 H 4.562547 7.194195 6.082680 1.772484 0.000000 46 H 3.489579 6.391129 6.054184 4.762403 4.404465 47 H 4.892105 6.870890 5.982150 4.904720 4.822026 48 H 3.552946 5.129192 4.540432 4.411900 4.735973 46 47 48 46 H 0.000000 47 H 1.775507 0.000000 48 H 1.775044 1.771164 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302211 0.0725125 0.0656433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0356700350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.003065 -0.000875 0.000931 Rot= 1.000000 0.000019 0.000011 -0.000086 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3453 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143067 A.U. after 8 cycles NFock= 8 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 -0.000099269 -0.000057721 -0.000017987 2 9 -0.000001566 -0.000001459 0.000014828 3 9 -0.000002620 -0.000001544 0.000009926 4 8 -0.000071905 -0.000092179 0.000183696 5 7 0.000078889 0.000033451 -0.000013951 6 7 -0.000010914 -0.000075704 0.000063513 7 7 -0.000024402 0.000058484 -0.000059818 8 7 -0.000041028 -0.000070340 -0.000058749 9 7 0.000052103 -0.000004169 0.000038771 10 6 -0.000119453 -0.000049728 -0.000033787 11 6 0.000075975 0.000055152 -0.000012774 12 6 0.000002767 -0.000010586 0.000045775 13 6 0.000035963 -0.000001802 0.000013471 14 6 -0.000108085 0.000035669 0.000019983 15 6 0.000045692 0.000019188 -0.000005610 16 6 0.000194271 0.000067496 0.000006285 17 6 0.000015881 0.000071089 0.000037941 18 6 -0.000027255 -0.000012645 -0.000034497 19 6 -0.000090904 -0.000005888 -0.000071439 20 6 -0.000045625 0.000003882 0.000027621 21 6 -0.000008658 -0.000008293 0.000030127 22 6 -0.000023090 0.000006913 0.000037681 23 6 0.000032246 0.000005458 0.000012580 24 6 0.000028336 -0.000006445 -0.000025574 25 6 0.000073026 -0.000028261 -0.000018896 26 6 -0.000017030 0.000025826 0.000030359 27 6 -0.000008550 0.000011294 -0.000014941 28 6 0.000049589 -0.000018865 -0.000004232 29 6 -0.000061047 0.000017253 0.000018254 30 6 0.000010365 0.000007534 -0.000034179 31 6 0.000051661 -0.000034606 0.000027773 32 1 -0.000011396 -0.000006410 -0.000003307 33 1 0.000001104 0.000001603 0.000012283 34 1 0.000038600 0.000084575 -0.000192378 35 1 -0.000017872 -0.000052623 -0.000007938 36 1 0.000012757 0.000016891 0.000012390 37 1 0.000008519 -0.000006947 0.000001301 38 1 -0.000009288 0.000005218 -0.000002613 39 1 0.000000786 -0.000000573 -0.000008305 40 1 -0.000008780 0.000009907 0.000006245 41 1 0.000008626 -0.000006175 -0.000008289 42 1 0.000004439 0.000001547 -0.000007036 43 1 0.000002101 0.000000033 0.000007534 44 1 0.000010075 -0.000012576 -0.000004100 45 1 -0.000019966 0.000015376 -0.000012952 46 1 -0.000009382 -0.000008157 -0.000002036 47 1 0.000004364 0.000015406 0.000003246 48 1 -0.000000048 0.000004448 -0.000006195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194271 RMS 0.000045207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213120 RMS 0.000026598 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= -5.22D-06 DEPred=-5.34D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.7838D-01 6.1867D-02 Trust test= 9.77D-01 RLast= 2.06D-02 DXMaxT set to 1.06D-01 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00260 0.00328 0.00367 0.00674 0.00813 Eigenvalues --- 0.00943 0.01157 0.01294 0.01559 0.01608 Eigenvalues --- 0.01801 0.01867 0.02062 0.02070 0.02080 Eigenvalues --- 0.02139 0.02148 0.02162 0.02183 0.02183 Eigenvalues --- 0.02185 0.02206 0.02213 0.02219 0.02235 Eigenvalues --- 0.02238 0.02247 0.02254 0.02264 0.02269 Eigenvalues --- 0.02365 0.02480 0.02495 0.02615 0.02961 Eigenvalues --- 0.03262 0.04491 0.04675 0.05029 0.05422 Eigenvalues --- 0.05572 0.05624 0.05888 0.05967 0.06278 Eigenvalues --- 0.06925 0.08262 0.08581 0.09588 0.12735 Eigenvalues --- 0.15651 0.15768 0.15925 0.15984 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16022 0.16150 0.17032 0.18309 Eigenvalues --- 0.18889 0.19268 0.21328 0.21863 0.22036 Eigenvalues --- 0.22383 0.22891 0.23195 0.23364 0.23678 Eigenvalues --- 0.23917 0.24285 0.24603 0.24941 0.24980 Eigenvalues --- 0.25006 0.25022 0.25147 0.25793 0.26023 Eigenvalues --- 0.27694 0.27721 0.29237 0.30188 0.30608 Eigenvalues --- 0.30789 0.32576 0.33566 0.34378 0.34457 Eigenvalues --- 0.34524 0.34587 0.34652 0.34793 0.35329 Eigenvalues --- 0.35419 0.35437 0.35453 0.35483 0.35494 Eigenvalues --- 0.35662 0.35822 0.35885 0.35948 0.36154 Eigenvalues --- 0.38869 0.40031 0.40972 0.41732 0.42446 Eigenvalues --- 0.42967 0.43045 0.45509 0.46021 0.46679 Eigenvalues --- 0.46769 0.46890 0.47027 0.47485 0.47747 Eigenvalues --- 0.47850 0.48119 0.49023 0.50937 0.52342 Eigenvalues --- 0.52714 0.54230 0.54627 0.56949 0.59622 Eigenvalues --- 0.63242 0.64352 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.98039058D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28066 -0.04331 -0.05763 0.20572 -0.23517 RFO-DIIS coefs: 0.07301 -0.04228 -0.11961 -0.04836 -0.01303 Iteration 1 RMS(Cart)= 0.00299266 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27764 0.00007 -0.00016 0.00034 0.00019 3.27783 R2 3.23720 0.00001 0.00005 -0.00002 0.00003 3.23723 R3 2.55613 0.00001 0.00016 -0.00007 0.00009 2.55622 R4 2.53803 -0.00001 -0.00018 0.00005 -0.00013 2.53790 R5 2.65054 -0.00002 -0.00019 0.00004 -0.00015 2.65038 R6 1.84742 -0.00021 -0.00010 -0.00037 -0.00047 1.84695 R7 2.54842 -0.00005 -0.00000 -0.00017 -0.00017 2.54825 R8 2.54066 0.00006 0.00010 0.00014 0.00025 2.54090 R9 2.73032 -0.00000 -0.00022 0.00018 -0.00004 2.73028 R10 2.49606 -0.00003 0.00005 -0.00008 -0.00003 2.49602 R11 2.56461 0.00005 -0.00010 0.00019 0.00009 2.56470 R12 2.49741 -0.00008 -0.00007 -0.00017 -0.00024 2.49717 R13 2.46506 -0.00003 0.00001 -0.00001 -0.00000 2.46506 R14 2.60310 0.00002 -0.00011 0.00011 -0.00000 2.60310 R15 2.19671 0.00006 -0.00007 0.00012 0.00005 2.19676 R16 2.04452 -0.00001 0.00002 -0.00006 -0.00005 2.04447 R17 2.04311 -0.00001 0.00004 -0.00008 -0.00004 2.04307 R18 2.93359 -0.00001 -0.00005 0.00016 0.00012 2.93370 R19 2.06211 -0.00001 0.00007 -0.00014 -0.00007 2.06204 R20 2.06243 -0.00001 0.00011 -0.00016 -0.00005 2.06238 R21 2.95499 0.00001 -0.00008 0.00024 0.00015 2.95514 R22 2.87929 -0.00003 0.00025 -0.00014 0.00011 2.87939 R23 2.89693 -0.00002 0.00004 -0.00008 -0.00004 2.89689 R24 2.84092 -0.00002 -0.00011 0.00004 -0.00007 2.84085 R25 2.06651 -0.00002 0.00008 -0.00016 -0.00008 2.06643 R26 2.06458 -0.00000 0.00001 0.00000 0.00001 2.06459 R27 2.06533 -0.00001 0.00002 -0.00011 -0.00009 2.06524 R28 2.06497 0.00001 -0.00001 0.00006 0.00005 2.06502 R29 2.59094 0.00000 0.00005 -0.00001 0.00004 2.59098 R30 2.04211 0.00000 -0.00001 0.00002 0.00002 2.04213 R31 2.77546 0.00004 -0.00004 0.00014 0.00010 2.77556 R32 2.70003 -0.00004 0.00011 -0.00028 -0.00016 2.69986 R33 2.65008 0.00003 -0.00007 0.00023 0.00016 2.65023 R34 2.64886 0.00007 -0.00012 0.00038 0.00025 2.64911 R35 2.61655 -0.00001 -0.00003 -0.00006 -0.00009 2.61645 R36 2.05046 -0.00001 0.00003 -0.00006 -0.00003 2.05043 R37 2.64938 0.00004 -0.00005 0.00027 0.00022 2.64959 R38 2.04964 -0.00000 0.00002 0.00000 0.00002 2.04966 R39 2.64753 0.00003 -0.00007 0.00017 0.00011 2.64764 R40 2.61846 -0.00001 -0.00000 -0.00008 -0.00009 2.61838 R41 2.04989 0.00000 0.00001 0.00004 0.00005 2.04994 R42 2.04895 -0.00001 0.00001 -0.00003 -0.00002 2.04893 R43 2.63632 0.00002 -0.00004 0.00009 0.00005 2.63637 R44 2.63824 -0.00006 0.00005 -0.00017 -0.00012 2.63812 R45 2.61925 -0.00000 0.00006 0.00002 0.00008 2.61933 R46 2.04626 0.00001 -0.00003 0.00005 0.00002 2.04627 R47 2.61850 0.00004 -0.00005 0.00017 0.00012 2.61862 R48 2.62829 -0.00002 0.00004 -0.00010 -0.00007 2.62823 R49 2.04872 0.00001 -0.00002 0.00005 0.00003 2.04875 R50 2.61723 0.00001 -0.00007 0.00006 -0.00002 2.61721 R51 2.04925 -0.00000 0.00002 -0.00003 -0.00001 2.04924 A1 1.56501 -0.00002 0.00000 -0.00002 -0.00002 1.56499 A2 1.85536 0.00001 0.00067 -0.00036 0.00031 1.85567 A3 1.91380 0.00006 -0.00021 0.00046 0.00025 1.91406 A4 2.11197 -0.00008 0.00048 -0.00070 -0.00022 2.11175 A5 2.25683 0.00002 -0.00023 0.00023 0.00000 2.25684 A6 1.78818 -0.00009 0.00032 -0.00074 -0.00042 1.78776 A7 1.78485 -0.00006 0.00028 -0.00054 -0.00025 1.78459 A8 1.95979 -0.00001 -0.00005 -0.00010 -0.00015 1.95963 A9 2.00976 0.00010 -0.00035 0.00079 0.00044 2.01020 A10 2.12171 -0.00005 0.00017 -0.00047 -0.00030 2.12141 A11 2.15169 -0.00004 0.00018 -0.00032 -0.00014 2.15154 A12 1.92819 -0.00000 -0.00004 0.00002 -0.00002 1.92817 A13 2.14590 -0.00000 0.00006 -0.00008 -0.00002 2.14588 A14 2.20904 0.00000 -0.00001 0.00005 0.00004 2.20908 A15 1.96609 -0.00003 0.00013 -0.00020 -0.00006 1.96603 A16 1.89894 0.00001 -0.00023 0.00028 0.00005 1.89900 A17 1.85889 0.00002 0.00026 0.00013 0.00039 1.85927 A18 1.92962 0.00001 -0.00027 0.00017 -0.00010 1.92952 A19 1.91239 0.00001 0.00004 -0.00010 -0.00006 1.91233 A20 1.89546 -0.00001 0.00009 -0.00029 -0.00020 1.89526 A21 1.91686 0.00002 0.00003 0.00023 0.00026 1.91712 A22 1.92695 -0.00002 0.00013 -0.00029 -0.00016 1.92680 A23 1.87227 0.00000 0.00014 -0.00006 0.00007 1.87234 A24 1.90748 0.00001 -0.00012 0.00017 0.00005 1.90753 A25 1.91400 -0.00003 0.00001 -0.00017 -0.00015 1.91385 A26 1.92607 0.00002 -0.00019 0.00011 -0.00008 1.92599 A27 1.94646 -0.00002 0.00016 -0.00053 -0.00037 1.94609 A28 1.92785 -0.00005 0.00020 -0.00070 -0.00050 1.92736 A29 1.88423 0.00004 -0.00033 0.00089 0.00056 1.88479 A30 1.91030 0.00005 -0.00034 0.00056 0.00023 1.91053 A31 1.90321 -0.00002 0.00015 -0.00022 -0.00007 1.90314 A32 1.89064 0.00000 0.00016 0.00000 0.00017 1.89081 A33 1.92368 0.00002 -0.00017 0.00021 0.00004 1.92372 A34 1.92620 -0.00002 0.00010 -0.00025 -0.00015 1.92605 A35 1.93089 -0.00000 0.00012 -0.00005 0.00007 1.93096 A36 1.89658 -0.00000 -0.00004 0.00003 -0.00001 1.89658 A37 1.89610 -0.00000 -0.00012 0.00012 0.00001 1.89610 A38 1.88952 0.00001 0.00010 -0.00007 0.00003 1.88955 A39 1.98247 0.00001 0.00007 0.00000 0.00007 1.98254 A40 2.14393 -0.00005 0.00040 -0.00029 0.00011 2.14404 A41 2.15647 0.00004 -0.00046 0.00028 -0.00018 2.15629 A42 1.92743 0.00000 -0.00008 -0.00000 -0.00008 1.92735 A43 2.10634 0.00001 -0.00002 0.00006 0.00004 2.10638 A44 2.24917 -0.00001 0.00009 -0.00008 0.00001 2.24918 A45 1.98997 0.00001 0.00006 0.00013 0.00019 1.99017 A46 2.08852 0.00000 -0.00012 0.00001 -0.00010 2.08841 A47 2.20460 -0.00001 0.00005 -0.00013 -0.00008 2.20451 A48 2.11468 0.00002 0.00007 -0.00001 0.00005 2.11473 A49 2.09319 -0.00002 -0.00003 -0.00010 -0.00014 2.09305 A50 2.07531 0.00000 -0.00003 0.00012 0.00009 2.07540 A51 2.10840 -0.00000 0.00002 -0.00008 -0.00005 2.10834 A52 2.09851 0.00001 -0.00006 0.00016 0.00010 2.09862 A53 2.07613 -0.00000 0.00004 -0.00008 -0.00005 2.07608 A54 2.09003 -0.00001 0.00008 -0.00017 -0.00009 2.08994 A55 2.09948 -0.00001 0.00009 -0.00016 -0.00007 2.09941 A56 2.09364 0.00002 -0.00017 0.00033 0.00016 2.09380 A57 2.09374 -0.00001 0.00006 -0.00015 -0.00009 2.09365 A58 2.09511 -0.00002 0.00012 -0.00022 -0.00010 2.09501 A59 2.09433 0.00003 -0.00018 0.00037 0.00019 2.09452 A60 2.08979 -0.00002 0.00015 -0.00028 -0.00013 2.08967 A61 2.09360 0.00002 -0.00017 0.00032 0.00014 2.09374 A62 2.09979 0.00000 0.00002 -0.00004 -0.00002 2.09977 A63 2.10847 0.00000 -0.00004 0.00003 -0.00001 2.10846 A64 2.08310 -0.00001 -0.00005 0.00002 -0.00003 2.08308 A65 2.09158 0.00001 0.00009 -0.00006 0.00004 2.09161 A66 2.09997 0.00005 -0.00004 0.00025 0.00021 2.10019 A67 2.14046 -0.00005 0.00004 -0.00019 -0.00015 2.14031 A68 2.04265 -0.00000 -0.00000 -0.00005 -0.00006 2.04259 A69 2.09452 0.00000 0.00002 0.00003 0.00005 2.09458 A70 2.08676 0.00001 -0.00014 0.00010 -0.00004 2.08672 A71 2.10190 -0.00001 0.00012 -0.00013 -0.00001 2.10189 A72 2.06980 -0.00000 0.00008 -0.00004 0.00004 2.06984 A73 2.07632 0.00002 -0.00005 0.00013 0.00009 2.07641 A74 2.13706 -0.00002 -0.00003 -0.00009 -0.00013 2.13693 A75 2.06229 0.00000 0.00001 0.00007 0.00008 2.06237 A76 2.10111 -0.00001 -0.00008 -0.00004 -0.00012 2.10099 A77 2.11979 0.00000 0.00007 -0.00003 0.00003 2.11982 A78 2.08266 -0.00001 0.00002 -0.00009 -0.00007 2.08259 A79 2.11937 0.00001 0.00005 0.00003 0.00008 2.11945 A80 2.08116 -0.00000 -0.00007 0.00006 -0.00001 2.08115 A81 2.08278 -0.00002 0.00008 -0.00018 -0.00010 2.08268 A82 2.05322 0.00001 -0.00006 0.00004 -0.00002 2.05320 A83 2.14718 0.00002 -0.00001 0.00014 0.00012 2.14731 A84 3.14140 0.00000 0.00077 -0.00056 0.00021 3.14160 A85 3.14263 -0.00005 -0.00004 -0.00138 -0.00142 3.14120 D1 -0.00014 0.00006 -0.00042 0.00268 0.00226 0.00212 D2 3.11552 0.00005 -0.00014 0.00243 0.00229 3.11782 D3 0.00780 -0.00005 0.00021 -0.00245 -0.00224 0.00556 D4 -3.11193 -0.00003 0.00036 -0.00136 -0.00100 -3.11294 D5 1.27681 0.00002 0.00046 0.00043 0.00089 1.27770 D6 -0.82782 0.00001 0.00051 0.00026 0.00076 -0.82705 D7 -2.92724 -0.00000 0.00057 0.00033 0.00090 -2.92634 D8 0.00259 -0.00000 -0.00018 0.00000 -0.00018 0.00241 D9 3.11086 -0.00000 0.00101 -0.00027 0.00074 3.11160 D10 -0.00343 -0.00000 0.00038 -0.00001 0.00037 -0.00306 D11 -3.13437 0.00000 -0.00052 0.00055 0.00002 -3.13435 D12 -3.10811 0.00000 -0.00097 0.00032 -0.00064 -3.10876 D13 0.04413 0.00001 -0.00187 0.00088 -0.00099 0.04314 D14 -1.56438 0.00001 0.00133 0.00081 0.00214 -1.56224 D15 2.57278 0.00002 0.00175 0.00053 0.00228 2.57506 D16 0.53259 0.00001 0.00163 0.00065 0.00229 0.53488 D17 1.53665 0.00001 0.00279 0.00047 0.00327 1.53992 D18 -0.60937 0.00002 0.00321 0.00019 0.00340 -0.60597 D19 -2.64956 0.00001 0.00309 0.00032 0.00341 -2.64615 D20 -0.00101 0.00001 -0.00007 0.00000 -0.00007 -0.00107 D21 3.13308 0.00000 0.00011 0.00010 0.00021 3.13328 D22 -0.00095 -0.00001 0.00029 -0.00001 0.00028 -0.00067 D23 -3.13489 -0.00000 0.00010 -0.00010 0.00000 -3.13489 D24 0.00258 0.00000 -0.00039 0.00001 -0.00038 0.00220 D25 3.13305 -0.00000 0.00056 -0.00058 -0.00002 3.13303 D26 -0.00762 -0.00004 0.00051 -0.00212 -0.00161 -0.00923 D27 -3.12307 -0.00003 0.00021 -0.00186 -0.00165 -3.12472 D28 0.01398 0.00000 -0.00035 0.00017 -0.00018 0.01381 D29 -3.14158 0.00001 -0.00055 0.00085 0.00030 -3.14128 D30 0.92539 0.00001 0.00105 -0.00038 0.00067 0.92607 D31 3.04175 0.00000 0.00115 -0.00048 0.00067 3.04243 D32 -1.12795 0.00001 0.00085 -0.00034 0.00052 -1.12743 D33 3.05417 0.00000 0.00065 -0.00002 0.00062 3.05479 D34 -1.11266 -0.00001 0.00075 -0.00013 0.00062 -1.11203 D35 1.00083 0.00000 0.00045 0.00001 0.00046 1.00129 D36 -1.14047 0.00000 0.00061 -0.00034 0.00027 -1.14020 D37 0.97589 -0.00001 0.00072 -0.00045 0.00027 0.97616 D38 3.08938 0.00000 0.00042 -0.00031 0.00011 3.08949 D39 -1.05560 -0.00000 0.00040 0.00048 0.00088 -1.05472 D40 1.07287 0.00001 0.00022 0.00035 0.00057 1.07344 D41 3.13713 0.00001 0.00033 0.00049 0.00083 3.13796 D42 3.11736 -0.00002 0.00035 0.00027 0.00062 3.11799 D43 -1.03736 -0.00001 0.00017 0.00014 0.00031 -1.03705 D44 1.02691 -0.00001 0.00029 0.00028 0.00057 1.02748 D45 1.01122 -0.00001 0.00053 0.00029 0.00083 1.01205 D46 3.13969 0.00001 0.00035 0.00017 0.00052 3.14021 D47 -1.07923 0.00001 0.00046 0.00031 0.00077 -1.07846 D48 -0.01200 -0.00001 -0.00081 0.00052 -0.00029 -0.01229 D49 -3.13791 -0.00001 -0.00092 -0.00003 -0.00095 -3.13886 D50 2.06898 0.00001 -0.00068 0.00066 -0.00001 2.06896 D51 -1.05694 0.00001 -0.00080 0.00012 -0.00068 -1.05761 D52 -2.11198 0.00001 -0.00094 0.00084 -0.00010 -2.11208 D53 1.04530 0.00001 -0.00106 0.00030 -0.00076 1.04453 D54 1.00630 -0.00002 -0.00048 0.00074 0.00026 1.00656 D55 3.10128 -0.00002 -0.00057 0.00075 0.00018 3.10147 D56 -1.09109 -0.00002 -0.00030 0.00048 0.00017 -1.09091 D57 -1.13227 0.00002 -0.00061 0.00159 0.00098 -1.13129 D58 0.96272 0.00002 -0.00070 0.00160 0.00090 0.96362 D59 3.05353 0.00002 -0.00043 0.00132 0.00089 3.05443 D60 3.08551 0.00001 -0.00069 0.00138 0.00068 3.08619 D61 -1.10269 0.00000 -0.00078 0.00139 0.00061 -1.10209 D62 0.98812 -0.00000 -0.00052 0.00112 0.00060 0.98872 D63 2.37264 0.00001 -0.00311 -0.00026 -0.00337 2.36927 D64 -0.79748 -0.00001 -0.00279 -0.00053 -0.00332 -0.80080 D65 -1.76092 -0.00002 -0.00301 -0.00100 -0.00401 -1.76493 D66 1.35215 -0.00003 -0.00269 -0.00128 -0.00397 1.34818 D67 0.31229 -0.00002 -0.00293 -0.00094 -0.00386 0.30843 D68 -2.85782 -0.00003 -0.00261 -0.00121 -0.00382 -2.86164 D69 -0.01381 0.00004 0.00002 0.00184 0.00186 -0.01195 D70 -3.14034 0.00003 0.00024 0.00111 0.00135 -3.13899 D71 3.10364 0.00001 -0.00014 0.00063 0.00049 3.10413 D72 -0.02289 0.00000 0.00008 -0.00010 -0.00002 -0.02291 D73 2.86715 0.00001 0.00062 0.00079 0.00141 2.86857 D74 -0.27542 0.00001 0.00045 0.00100 0.00145 -0.27397 D75 -0.29027 0.00002 0.00039 0.00156 0.00195 -0.28832 D76 2.85034 0.00002 0.00023 0.00176 0.00199 2.85233 D77 3.13066 -0.00000 -0.00019 0.00006 -0.00013 3.13053 D78 -0.02959 0.00000 -0.00022 0.00026 0.00004 -0.02955 D79 -0.00996 -0.00000 -0.00003 -0.00014 -0.00017 -0.01013 D80 3.11297 -0.00000 -0.00006 0.00006 0.00000 3.11297 D81 -3.13384 0.00000 0.00018 -0.00009 0.00010 -3.13374 D82 -0.00103 0.00000 0.00024 -0.00004 0.00020 -0.00083 D83 0.00680 0.00000 0.00002 0.00011 0.00013 0.00693 D84 3.13961 0.00000 0.00007 0.00016 0.00024 3.13984 D85 0.00635 0.00000 -0.00001 0.00006 0.00006 0.00641 D86 3.13847 0.00000 0.00003 0.00012 0.00014 3.13862 D87 -3.11682 -0.00000 0.00002 -0.00014 -0.00012 -3.11693 D88 0.01530 -0.00000 0.00005 -0.00008 -0.00003 0.01528 D89 3.13853 0.00000 0.00011 0.00007 0.00018 3.13871 D90 0.00052 0.00000 0.00005 0.00005 0.00010 0.00062 D91 0.00637 0.00000 0.00007 0.00002 0.00010 0.00647 D92 -3.13163 0.00000 0.00002 -0.00000 0.00001 -3.13162 D93 3.14155 -0.00000 -0.00012 -0.00011 -0.00022 3.14133 D94 0.00371 -0.00000 -0.00013 -0.00003 -0.00016 0.00356 D95 -0.00363 -0.00000 -0.00006 -0.00008 -0.00014 -0.00377 D96 -3.14147 -0.00000 -0.00007 0.00000 -0.00007 -3.14154 D97 -0.00009 0.00000 0.00002 -0.00000 0.00002 -0.00007 D98 -3.13286 -0.00000 -0.00003 -0.00006 -0.00008 -3.13294 D99 3.13773 -0.00000 0.00004 -0.00008 -0.00004 3.13769 D100 0.00497 -0.00000 -0.00001 -0.00014 -0.00015 0.00482 D101 -3.12638 -0.00000 -0.00015 -0.00026 -0.00041 -3.12678 D102 0.01523 -0.00000 -0.00039 0.00004 -0.00035 0.01488 D103 0.00039 -0.00000 -0.00004 0.00026 0.00022 0.00061 D104 -3.14119 0.00000 -0.00028 0.00055 0.00028 -3.14091 D105 -0.01218 0.00000 -0.00001 0.00051 0.00050 -0.01169 D106 3.12645 0.00000 0.00016 0.00021 0.00037 3.12682 D107 -3.13858 0.00000 -0.00012 -0.00003 -0.00015 -3.13873 D108 0.00006 0.00000 0.00005 -0.00032 -0.00027 -0.00022 D109 3.14073 0.00000 0.00002 -0.00003 -0.00001 3.14072 D110 -0.00053 -0.00000 0.00005 -0.00012 -0.00007 -0.00060 D111 -0.00088 -0.00000 0.00026 -0.00033 -0.00007 -0.00095 D112 3.14105 -0.00000 0.00029 -0.00042 -0.00013 3.14092 D113 -3.14106 0.00000 -0.00003 -0.00006 -0.00010 -3.14116 D114 0.00062 -0.00000 0.00001 -0.00006 -0.00004 0.00057 D115 0.00019 0.00000 -0.00006 0.00002 -0.00004 0.00016 D116 -3.14131 0.00000 -0.00002 0.00003 0.00002 -3.14130 D117 0.00026 -0.00000 0.00006 -0.00007 -0.00001 0.00024 D118 -3.14068 -0.00000 0.00011 -0.00007 0.00004 -3.14063 D119 -3.14143 -0.00000 0.00002 -0.00008 -0.00006 -3.14149 D120 0.00083 -0.00000 0.00006 -0.00007 -0.00001 0.00082 D121 3.13830 0.00000 0.00011 -0.00006 0.00005 3.13835 D122 -0.00039 -0.00000 -0.00006 0.00023 0.00017 -0.00021 D123 -0.00394 0.00000 0.00007 -0.00007 -0.00000 -0.00394 D124 3.14056 -0.00000 -0.00010 0.00022 0.00012 3.14068 Item Value Threshold Converged? Maximum Force 0.000213 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.019281 0.000006 NO RMS Displacement 0.002993 0.000004 NO Predicted change in Energy=-9.720030D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967769 7.966419 6.691388 2 9 0 -1.995274 10.815746 2.801336 3 9 0 2.385848 9.362314 -0.036736 4 8 0 1.079767 8.424207 4.478274 5 7 0 1.113599 11.200204 5.093035 6 7 0 2.122267 10.926163 5.945018 7 7 0 2.696031 12.616768 4.557800 8 7 0 -0.490223 7.381385 6.489285 9 7 0 3.769057 4.223674 11.972115 10 6 0 3.044309 11.800585 5.584683 11 6 0 1.472550 12.205207 4.275086 12 6 0 -0.109934 10.432189 5.116982 13 6 0 -0.055959 9.192655 4.183849 14 6 0 -1.354295 8.342888 4.377936 15 6 0 -1.369056 7.120220 3.453354 16 6 0 -1.477631 7.892016 5.806729 17 6 0 -2.186098 7.269665 8.047164 18 6 0 -0.865596 7.029450 7.767072 19 6 0 2.982881 4.701038 11.261198 20 6 0 0.123035 6.437799 8.678020 21 6 0 -0.113582 6.366185 10.058501 22 6 0 0.818025 5.795068 10.908772 23 6 0 2.016858 5.288128 10.387514 24 6 0 2.268833 5.361199 9.011227 25 6 0 1.327409 5.931590 8.169669 26 6 0 0.068290 9.647025 2.734780 27 6 0 1.184456 9.290115 1.977741 28 6 0 1.299033 9.721795 0.665580 29 6 0 0.335434 10.508592 0.055141 30 6 0 -0.782932 10.871490 0.798028 31 6 0 -0.895624 10.439707 2.109133 32 1 0 4.000930 11.853987 6.087183 33 1 0 0.819899 12.602523 3.510190 34 1 0 0.896955 7.978535 5.328685 35 1 0 -2.212344 8.978575 4.142528 36 1 0 -2.736481 7.058710 8.952909 37 1 0 -1.026627 6.775264 10.478402 38 1 0 0.627691 5.746526 11.975471 39 1 0 3.196564 4.968717 8.608709 40 1 0 1.517021 5.981804 7.103311 41 1 0 1.957164 8.675456 2.422334 42 1 0 0.459010 10.827290 -0.973715 43 1 0 -1.569593 11.484980 0.372889 44 1 0 -0.939964 11.084206 4.840206 45 1 0 -0.252186 10.106907 6.148987 46 1 0 -0.488217 6.499604 3.633879 47 1 0 -2.263583 6.518600 3.632950 48 1 0 -1.369307 7.429841 2.405374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919037 0.000000 3 F 8.710763 5.418610 0.000000 4 O 4.635730 4.241162 4.792829 0.000000 5 N 5.446987 3.881338 5.595624 2.843455 0.000000 6 N 5.935118 5.181609 6.188415 3.081871 1.348475 7 N 7.632600 5.323269 5.638922 4.494019 2.190256 8 N 2.553693 5.259371 7.401676 2.756177 4.370943 9 N 9.342325 12.680146 13.135120 9.001911 10.151116 10 C 7.216004 5.840747 6.162717 4.059987 2.080821 11 C 6.597142 4.016011 5.244803 3.806774 1.344588 12 C 4.089744 3.010621 5.825321 2.419779 1.444802 13 C 4.033615 2.882136 4.878990 1.402523 2.494943 14 C 2.845539 3.001923 5.875136 2.437486 3.842671 15 C 3.709017 3.804496 5.595268 2.957630 5.049594 16 C 1.734552 4.224753 7.157816 2.930580 4.262387 17 C 1.713069 6.334810 9.520048 4.973511 5.921487 18 C 2.540499 6.345923 8.770038 4.067674 5.335061 19 C 8.182671 11.564642 12.236309 7.968180 9.153120 20 C 3.979504 7.628176 9.466788 4.743313 6.042668 21 C 4.695166 8.718131 10.823020 6.066174 7.037725 22 C 6.069047 9.942453 11.618410 6.952135 7.945165 23 C 6.758779 10.207931 11.198220 6.755164 7.987492 24 C 6.292124 9.300400 9.893849 5.598532 7.126063 25 C 4.977389 7.982117 8.957413 4.461038 6.104890 26 C 5.262779 2.372473 3.624009 2.357571 3.011046 27 C 6.419627 3.621676 2.346630 2.648286 3.654930 28 C 7.589289 4.075615 1.342997 4.033416 4.671449 29 C 7.836681 3.614986 2.350870 4.945988 5.144340 30 C 6.924207 2.342247 3.607715 4.796150 4.706588 31 C 5.604284 1.352693 4.066152 3.684730 3.676820 32 H 8.002563 6.915865 6.805829 4.783845 3.122890 33 H 6.779374 3.408847 5.052904 4.296864 2.134983 34 H 4.097951 4.775170 5.737543 0.977365 3.237532 35 H 2.844612 2.284975 6.225502 3.355301 4.111082 36 H 2.447837 7.246141 10.599932 6.037440 6.846438 37 H 4.419090 8.729325 11.353675 6.569432 7.291285 38 H 6.765854 10.804706 12.667208 7.973851 8.794693 39 H 7.117678 9.740046 9.731633 5.786340 7.451854 40 H 4.921557 7.362757 7.947514 3.612110 5.606751 41 H 6.556106 4.510681 2.588932 2.249409 3.770756 42 H 8.870243 4.502738 2.595532 5.990353 6.113347 43 H 7.366044 2.554689 4.507662 5.765556 5.436948 44 H 4.154452 2.311437 6.149024 3.359450 2.072317 45 H 3.500040 3.840258 6.765857 2.719717 2.043454 46 H 4.200962 4.646873 5.470720 2.622150 5.175962 47 H 3.456313 4.385093 6.570428 3.940038 5.954379 48 H 4.605748 3.465973 4.878477 3.359113 5.253949 6 7 8 9 10 6 N 0.000000 7 N 2.260912 0.000000 8 N 4.436979 6.425892 0.000000 9 N 9.163032 11.250221 7.627190 0.000000 10 C 1.320839 1.357181 5.730668 9.936504 0.000000 11 C 2.201536 1.321445 5.659012 11.323562 2.085471 12 C 2.431537 3.599793 3.366785 10.029211 3.469942 13 C 3.294152 4.408837 2.963835 9.998929 4.286641 14 C 4.606033 5.890971 2.475662 10.044312 5.723602 15 C 5.734364 6.925083 3.171345 10.361441 6.776885 16 C 4.710036 6.426707 1.304454 8.887994 5.981150 17 C 6.029179 8.037559 2.305528 7.755460 7.345080 18 C 5.237516 7.362251 1.377499 6.858190 6.543234 19 C 8.231319 10.376734 6.482119 1.162476 9.090113 20 C 5.622423 7.859783 2.461097 5.389516 6.845586 21 C 6.535531 8.787573 3.729852 4.829819 7.714923 22 C 7.257274 9.507751 4.874401 3.508356 8.328775 23 C 7.178740 9.389132 5.085604 2.591182 8.156895 24 C 6.355465 8.524012 4.248969 3.508773 7.335411 25 C 5.525091 7.720773 2.868690 4.830861 6.638901 26 C 4.020030 4.364379 4.420562 11.332994 4.649350 27 C 4.392656 4.473051 5.177048 11.499412 4.771954 28 C 5.477288 5.047955 6.526445 12.812809 5.618267 29 C 6.169099 5.503704 7.201342 13.903388 6.291509 30 C 5.910557 5.411568 6.682583 13.775858 6.198634 31 C 4.904928 4.861641 5.357556 12.556938 5.427201 32 H 2.100105 2.150258 6.351088 9.638872 1.081888 33 H 3.230283 2.148851 6.152374 12.268121 3.145572 34 H 3.251117 5.034297 1.904690 8.153717 4.391438 35 H 5.082413 6.123810 3.320239 10.940231 6.138074 36 H 6.900147 8.928672 3.349513 7.712006 8.200479 37 H 6.906306 9.112347 4.070401 5.633859 8.110169 38 H 8.088804 10.319888 5.832730 3.491027 9.128737 39 H 6.613662 8.669087 4.889307 3.492182 7.472772 40 H 5.114161 7.203640 2.522872 5.645169 6.204598 41 H 4.183568 4.543136 4.919798 10.691100 4.576982 42 H 7.116535 6.229298 8.274761 14.904988 7.116436 43 H 6.707513 6.081939 7.444114 14.689104 6.967819 44 H 3.259270 3.955876 4.078310 10.959283 4.116051 45 H 2.520082 4.186080 2.756979 9.202805 3.748848 46 H 5.634750 6.957928 2.988458 9.634854 6.662189 47 H 6.633849 7.914593 3.471001 10.545193 7.738368 48 H 6.078193 6.932829 4.177734 11.322756 6.977923 11 12 13 14 15 11 C 0.000000 12 C 2.521237 0.000000 13 C 3.379369 1.552448 0.000000 14 C 4.787394 2.541614 1.563793 0.000000 15 C 5.882777 3.914357 2.559851 1.532967 0.000000 16 C 5.445467 2.966281 2.519236 1.503312 2.479079 17 C 7.209289 4.785184 4.812544 3.912409 4.668296 18 C 6.667035 4.378657 4.263150 3.667450 4.343947 19 C 10.363369 8.953378 8.916167 8.913668 9.260358 20 C 7.380380 5.356344 5.274357 4.929766 5.476236 21 C 8.370059 6.399298 6.519493 6.141299 6.765557 22 C 9.247922 7.477221 7.584987 7.339086 7.881790 23 C 9.246839 7.665710 7.617568 7.537324 7.931175 24 C 8.360953 6.821922 6.586979 6.594309 6.871561 25 C 7.385602 5.624966 5.332449 5.232890 5.561240 26 C 3.299816 2.514584 1.523710 2.534656 2.994505 27 C 3.722708 3.582543 2.532793 3.619865 3.661461 28 C 4.384744 4.722798 3.807126 4.766877 4.653877 29 C 4.688227 5.081970 4.350989 5.121719 5.092563 30 C 4.353842 4.393094 3.848475 4.419957 4.633176 31 C 3.662867 3.108781 2.562152 3.123218 3.612487 32 H 3.130456 4.456680 5.211882 6.627803 7.627736 33 H 1.081147 2.855996 3.584430 4.860513 5.903423 34 H 4.393875 2.660651 1.921661 2.470790 3.064046 35 H 4.899711 2.735449 2.167380 1.093509 2.153969 36 H 8.129231 5.743992 5.872210 4.948731 5.667340 37 H 8.614597 6.554254 6.812295 6.307178 7.041843 38 H 10.085845 8.338969 8.547078 8.269940 8.860051 39 H 8.609256 7.278366 6.928199 7.070700 7.214675 40 H 6.836050 5.137938 4.615960 4.609430 4.790367 41 H 4.015805 3.823628 2.724535 3.860147 3.813856 42 H 5.520492 6.129959 5.434859 6.172560 6.056661 43 H 5.000051 5.073992 4.697794 5.095046 5.346084 44 H 2.719600 1.091183 2.188661 2.810727 4.221453 45 H 3.299861 1.091366 2.176265 2.731855 4.175421 46 H 6.067096 4.219943 2.782415 2.168273 1.092534 47 H 6.834364 4.707094 3.511077 2.170216 1.092877 48 H 5.863113 4.237090 2.827608 2.173679 1.092761 16 17 18 19 20 16 C 0.000000 17 C 2.430801 0.000000 18 C 2.227454 1.371087 0.000000 19 C 7.734968 6.606527 5.695718 0.000000 20 C 3.594606 2.534181 1.468765 4.227040 0.000000 21 C 4.718724 3.026066 2.501219 3.715814 1.402443 22 C 5.974786 4.403179 3.772076 2.451062 2.423297 23 C 6.322600 5.202745 4.267020 1.428706 2.798335 24 C 5.541645 4.941464 3.762397 2.451132 2.423746 25 C 4.158726 3.761672 2.485287 3.716504 1.401850 26 C 3.860932 6.241436 5.748722 10.278980 6.754571 27 C 4.868525 7.230542 6.544438 10.510782 7.359080 28 C 6.122855 8.523312 7.897184 11.845272 8.738809 29 C 6.573768 8.984497 8.545219 12.896215 9.537846 30 C 5.869153 8.215351 7.958371 12.717459 9.086950 31 C 4.527877 6.853809 6.606286 11.477604 7.759072 32 H 6.766867 7.945869 7.055584 8.886593 7.147419 33 H 5.722028 7.619679 7.212563 11.277857 8.074398 34 H 2.423772 4.171071 3.154850 7.091388 3.767076 35 H 2.118957 4.262305 4.330142 9.796078 5.699142 36 H 3.489635 1.080647 2.215237 6.602871 2.939035 37 H 4.824424 2.738562 2.727976 4.581630 2.162633 38 H 6.862134 5.066453 4.646119 2.673976 3.406717 39 H 6.184243 5.880709 4.632075 2.674512 3.407285 40 H 3.781266 4.032683 2.686077 4.590984 2.151938 41 H 4.885255 7.126119 6.264466 9.745440 6.892368 42 H 7.638117 10.051346 9.621826 13.913806 10.608322 43 H 6.514942 8.777441 8.661484 13.612574 9.864798 44 H 3.378362 5.136940 5.001311 9.867253 6.119467 45 H 2.554329 3.923395 3.530610 8.113185 4.472041 46 H 2.763879 4.790916 4.184069 8.570843 5.081417 47 H 2.688737 4.478324 4.393893 9.434992 5.581684 48 H 3.434320 5.702859 5.400170 10.237848 6.523597 21 22 23 24 25 21 C 0.000000 22 C 1.384567 0.000000 23 C 2.410234 1.402105 0.000000 24 C 2.789745 2.427707 1.401070 0.000000 25 C 2.415163 2.789408 2.410025 1.385585 0.000000 26 C 8.027072 9.067183 9.020046 7.912299 6.702825 27 C 8.690970 9.597548 9.350565 8.129094 7.045573 28 C 10.073855 10.980598 10.709279 9.465998 8.407009 29 C 10.836437 11.842782 11.697792 10.509289 9.369019 30 C 10.319989 11.426297 11.444256 10.350518 9.121252 31 C 8.966472 10.096677 10.176094 9.134764 7.873695 32 H 7.925689 8.371923 8.095671 7.328471 6.823434 33 H 9.090856 10.053877 10.110917 9.208560 8.152892 34 H 5.098237 5.992589 5.838169 4.721611 3.527954 35 H 6.799127 8.068451 8.396749 7.541259 6.166995 36 H 2.929424 4.249318 5.271364 5.285651 4.289413 37 H 1.085041 2.132779 3.388603 3.874563 3.403457 38 H 2.146680 1.084634 2.159056 3.410068 3.874014 39 H 3.874517 3.410366 2.158212 1.084780 2.147935 40 H 3.397023 3.873628 3.393672 2.142549 1.084248 41 H 8.242073 9.034041 8.655728 7.382069 6.399785 42 H 11.913821 12.909130 12.735255 11.526174 10.407856 43 H 11.051386 12.209859 12.310821 11.262997 10.001127 44 H 7.083307 8.239720 8.550434 7.774741 6.540317 45 H 5.412625 6.510979 6.806930 6.088488 4.900158 46 H 6.436918 7.424736 7.304427 6.149241 4.918590 47 H 6.777421 7.934569 8.090758 7.127990 5.815636 48 H 7.828063 8.931107 8.931271 7.820015 6.537899 26 27 28 29 30 26 C 0.000000 27 C 1.395106 0.000000 28 C 2.408715 1.386089 0.000000 29 C 2.827389 2.429385 1.385715 0.000000 30 C 2.444361 2.786231 2.381999 1.390798 0.000000 31 C 1.396033 2.380243 2.723190 2.395649 1.384967 32 H 5.619159 5.602989 6.421859 7.185505 7.199014 33 H 3.146608 3.667881 4.076760 4.068982 3.594631 34 H 3.193570 3.609948 4.994514 5.875947 5.631879 35 H 2.762222 4.040001 4.997130 5.053598 4.100247 36 H 7.295974 8.306978 9.594645 10.025399 9.211717 37 H 8.331238 9.136443 10.506293 11.155147 10.514185 38 H 10.045755 10.621752 12.006960 12.839663 12.377008 39 H 8.134845 8.166565 9.449109 10.584885 10.568153 40 H 5.883598 6.109581 7.448451 8.459589 8.303939 41 H 2.146955 1.082842 2.148056 3.404996 3.868987 42 H 3.911346 3.405918 2.148266 1.084152 2.164128 43 H 3.411637 3.870113 3.379868 2.164123 1.084412 44 H 2.741328 3.990693 4.929176 4.985461 4.050816 45 H 3.459914 4.486690 5.711597 6.135276 5.431302 46 H 3.320292 3.650695 4.731551 5.436704 5.219415 47 H 4.003921 4.723345 5.635421 5.956143 5.401552 48 H 2.662911 3.188290 3.924279 4.231836 3.843480 31 32 33 34 35 31 C 0.000000 32 H 6.465393 0.000000 33 H 3.095764 4.161749 0.000000 34 H 4.431277 5.022858 4.969318 0.000000 35 H 2.829019 7.117194 4.767320 3.474880 0.000000 36 H 7.852207 8.752129 8.544289 5.213725 5.205801 37 H 9.137283 8.387643 9.269442 5.627398 6.812033 38 H 11.031366 9.129718 10.895072 7.016703 8.936830 39 H 9.429857 7.376451 9.482532 5.010565 8.079729 40 H 7.115867 6.456380 7.565078 2.742392 5.626281 41 H 3.368839 5.264139 4.230681 3.171217 4.520591 42 H 3.389574 7.965901 4.836021 6.930184 6.060514 43 H 2.135738 7.988746 4.098931 6.552781 4.572240 44 H 2.806440 5.153634 2.677936 3.641164 2.557223 45 H 4.104289 4.598381 3.786913 2.554092 3.023447 46 H 4.244436 7.405441 6.242762 2.641648 3.062129 47 H 4.423619 8.586835 6.821807 3.872458 2.512722 48 H 3.061278 7.871990 5.724498 3.739353 2.475277 36 37 38 39 40 36 H 0.000000 37 H 2.308911 0.000000 38 H 4.709072 2.456885 0.000000 39 H 6.299807 4.959305 4.305716 0.000000 40 H 4.761619 4.300112 4.958246 2.472536 0.000000 41 H 8.203205 8.798520 10.080107 7.317599 5.418582 42 H 11.088338 12.238342 13.911292 11.560274 9.478211 43 H 9.724724 11.162331 13.129274 11.532852 9.225547 44 H 6.028799 7.096741 9.047672 8.289251 6.098600 45 H 4.829617 5.517556 7.330417 6.659212 4.588823 46 H 5.801669 6.871198 8.449528 6.377316 4.040551 47 H 5.368176 6.961045 8.863025 7.548081 5.159896 48 H 6.699039 8.106767 9.920096 8.086141 5.700729 41 42 43 44 45 41 H 0.000000 42 H 4.290455 0.000000 43 H 4.952946 2.522128 0.000000 44 H 4.476777 5.985384 4.529236 0.000000 45 H 4.562699 7.194279 6.082595 1.772304 0.000000 46 H 3.490281 6.391872 6.054536 4.762129 4.403874 47 H 4.892067 6.870131 5.981184 4.904508 4.822044 48 H 3.552077 5.128708 4.540404 4.412157 4.735956 46 47 48 46 H 0.000000 47 H 1.775468 0.000000 48 H 1.775073 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302519 0.0724923 0.0656550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0631220397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.001773 0.001085 -0.001255 Rot= 1.000000 -0.000038 -0.000009 0.000047 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1108 586. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143131 A.U. after 8 cycles NFock= 8 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 -0.000005653 0.000121852 0.000036165 2 9 0.000014071 0.000010301 -0.000011535 3 9 0.000029478 -0.000008845 -0.000016232 4 8 0.000001932 0.000018665 -0.000004698 5 7 -0.000120717 0.000062985 -0.000049649 6 7 0.000032977 0.000081412 -0.000044976 7 7 0.000016051 0.000011612 0.000071978 8 7 -0.000072212 0.000040590 0.000007404 9 7 -0.000012906 -0.000029111 0.000005199 10 6 0.000123014 -0.000043670 0.000039036 11 6 -0.000049134 -0.000102282 -0.000008839 12 6 0.000006887 -0.000074835 -0.000019548 13 6 -0.000029115 0.000075934 -0.000042415 14 6 -0.000049453 -0.000047954 0.000002989 15 6 0.000045728 0.000009206 -0.000006452 16 6 0.000084059 -0.000079358 -0.000048857 17 6 -0.000009912 -0.000079997 -0.000058108 18 6 0.000033483 0.000020212 0.000058958 19 6 0.000044419 0.000040205 0.000002285 20 6 0.000005049 0.000008402 0.000017290 21 6 0.000004786 -0.000008103 -0.000066392 22 6 0.000059943 -0.000029807 -0.000012028 23 6 -0.000048071 -0.000007892 0.000012470 24 6 0.000003130 -0.000016898 0.000037233 25 6 -0.000042269 0.000028909 0.000015682 26 6 -0.000007195 -0.000038184 0.000027640 27 6 0.000005153 0.000014554 -0.000008488 28 6 -0.000041756 0.000011244 0.000061908 29 6 0.000001219 -0.000009538 -0.000013406 30 6 0.000007441 0.000001061 -0.000021498 31 6 0.000000715 0.000017901 0.000055165 32 1 0.000015082 0.000009430 0.000001644 33 1 -0.000019252 0.000000775 0.000002099 34 1 0.000001028 -0.000007997 -0.000010864 35 1 0.000001933 -0.000015920 0.000004854 36 1 0.000009340 -0.000005532 -0.000007681 37 1 -0.000001022 -0.000003183 -0.000004149 38 1 0.000011017 -0.000004055 -0.000010738 39 1 -0.000013464 0.000002886 0.000014284 40 1 -0.000015861 0.000009238 -0.000001816 41 1 0.000009400 -0.000004701 -0.000009817 42 1 -0.000001548 0.000002202 0.000003052 43 1 0.000002210 0.000001170 0.000001715 44 1 0.000001345 0.000008471 -0.000022595 45 1 0.000008370 0.000016070 0.000017776 46 1 -0.000017352 -0.000001790 -0.000008365 47 1 -0.000020485 -0.000010319 0.000000054 48 1 -0.000001887 0.000004687 0.000012265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123014 RMS 0.000035704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100648 RMS 0.000022222 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.39D-07 DEPred=-9.72D-07 R= 6.57D-01 Trust test= 6.57D-01 RLast= 1.40D-02 DXMaxT set to 1.06D-01 ITU= 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00227 0.00303 0.00337 0.00662 0.00810 Eigenvalues --- 0.00945 0.01141 0.01286 0.01584 0.01626 Eigenvalues --- 0.01802 0.01872 0.02056 0.02074 0.02081 Eigenvalues --- 0.02140 0.02147 0.02164 0.02183 0.02183 Eigenvalues --- 0.02188 0.02212 0.02215 0.02219 0.02236 Eigenvalues --- 0.02244 0.02254 0.02262 0.02269 0.02276 Eigenvalues --- 0.02386 0.02482 0.02502 0.02705 0.03144 Eigenvalues --- 0.04121 0.04491 0.04674 0.05131 0.05429 Eigenvalues --- 0.05572 0.05627 0.05900 0.05991 0.06392 Eigenvalues --- 0.06877 0.08280 0.08571 0.09605 0.12752 Eigenvalues --- 0.15627 0.15764 0.15843 0.15985 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16007 0.16026 0.16201 0.16924 0.18178 Eigenvalues --- 0.18893 0.19288 0.21293 0.22028 0.22059 Eigenvalues --- 0.22397 0.22888 0.23019 0.23421 0.23664 Eigenvalues --- 0.23929 0.24597 0.24889 0.24898 0.24978 Eigenvalues --- 0.25021 0.25122 0.25207 0.25823 0.26217 Eigenvalues --- 0.27715 0.27851 0.29298 0.30065 0.30691 Eigenvalues --- 0.31499 0.33013 0.33739 0.34378 0.34468 Eigenvalues --- 0.34526 0.34592 0.34711 0.34791 0.35330 Eigenvalues --- 0.35419 0.35451 0.35483 0.35489 0.35506 Eigenvalues --- 0.35668 0.35824 0.35890 0.35993 0.36240 Eigenvalues --- 0.38916 0.40210 0.41001 0.41729 0.42451 Eigenvalues --- 0.43017 0.43121 0.45503 0.46355 0.46713 Eigenvalues --- 0.46867 0.46961 0.47219 0.47483 0.47717 Eigenvalues --- 0.47868 0.48129 0.50279 0.50776 0.52301 Eigenvalues --- 0.52873 0.53976 0.54486 0.56807 0.60035 Eigenvalues --- 0.63207 0.66087 1.26299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.20055484D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91804 0.56621 -0.14053 -0.74501 0.23584 RFO-DIIS coefs: 0.54146 -0.06324 -0.17609 -0.10818 -0.02849 Iteration 1 RMS(Cart)= 0.00315925 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27783 0.00002 -0.00002 0.00010 0.00008 3.27791 R2 3.23723 0.00001 0.00005 0.00001 0.00006 3.23729 R3 2.55622 -0.00001 0.00013 -0.00011 0.00002 2.55624 R4 2.53790 0.00004 -0.00009 0.00013 0.00003 2.53793 R5 2.65038 -0.00001 -0.00030 0.00025 -0.00005 2.65034 R6 1.84695 -0.00001 -0.00026 0.00006 -0.00021 1.84674 R7 2.54825 0.00007 0.00011 -0.00006 0.00004 2.54829 R8 2.54090 -0.00008 0.00001 -0.00006 -0.00004 2.54086 R9 2.73028 0.00001 -0.00014 0.00013 -0.00002 2.73026 R10 2.49602 -0.00000 0.00005 -0.00005 -0.00001 2.49602 R11 2.56470 -0.00001 -0.00011 0.00011 -0.00000 2.56470 R12 2.49717 0.00010 0.00005 -0.00000 0.00005 2.49721 R13 2.46506 -0.00003 -0.00006 -0.00000 -0.00006 2.46500 R14 2.60310 0.00002 -0.00002 0.00004 0.00002 2.60311 R15 2.19676 0.00001 -0.00007 0.00008 0.00000 2.19677 R16 2.04447 0.00001 0.00004 -0.00003 0.00001 2.04449 R17 2.04307 0.00001 0.00004 -0.00002 0.00002 2.04309 R18 2.93370 -0.00003 -0.00010 -0.00002 -0.00013 2.93358 R19 2.06204 0.00001 0.00009 -0.00008 0.00002 2.06205 R20 2.06238 0.00001 0.00010 -0.00006 0.00004 2.06242 R21 2.95514 0.00003 -0.00022 0.00021 -0.00001 2.95513 R22 2.87939 -0.00006 0.00011 -0.00027 -0.00016 2.87923 R23 2.89689 0.00000 -0.00001 0.00000 -0.00001 2.89688 R24 2.84085 -0.00000 0.00003 -0.00010 -0.00007 2.84078 R25 2.06643 -0.00001 0.00008 -0.00008 -0.00000 2.06643 R26 2.06459 -0.00001 0.00001 -0.00003 -0.00003 2.06456 R27 2.06524 0.00002 0.00003 0.00001 0.00004 2.06528 R28 2.06502 -0.00001 0.00001 -0.00003 -0.00001 2.06501 R29 2.59098 -0.00001 0.00001 -0.00001 -0.00000 2.59098 R30 2.04213 -0.00001 0.00001 -0.00003 -0.00002 2.04211 R31 2.77556 0.00001 -0.00006 0.00010 0.00004 2.77561 R32 2.69986 0.00002 0.00013 -0.00010 0.00003 2.69989 R33 2.65023 -0.00004 -0.00008 0.00002 -0.00006 2.65017 R34 2.64911 -0.00005 -0.00010 0.00005 -0.00005 2.64906 R35 2.61645 0.00004 -0.00004 0.00008 0.00005 2.61650 R36 2.05043 -0.00000 0.00004 -0.00004 -0.00001 2.05043 R37 2.64959 -0.00006 -0.00005 -0.00003 -0.00008 2.64952 R38 2.04966 -0.00001 0.00003 -0.00004 -0.00002 2.04964 R39 2.64764 -0.00003 -0.00006 0.00001 -0.00004 2.64760 R40 2.61838 0.00004 -0.00003 0.00007 0.00004 2.61842 R41 2.04994 -0.00002 0.00002 -0.00005 -0.00003 2.04991 R42 2.04893 -0.00000 0.00002 -0.00002 -0.00001 2.04892 R43 2.63637 -0.00000 -0.00004 0.00004 -0.00000 2.63636 R44 2.63812 -0.00001 0.00006 -0.00011 -0.00005 2.63807 R45 2.61933 -0.00004 0.00004 -0.00008 -0.00005 2.61928 R46 2.04627 0.00001 -0.00003 0.00004 0.00001 2.04628 R47 2.61862 -0.00001 -0.00006 0.00006 0.00001 2.61863 R48 2.62823 -0.00000 0.00004 -0.00005 -0.00001 2.62822 R49 2.04875 -0.00000 -0.00003 0.00002 -0.00000 2.04875 R50 2.61721 0.00002 -0.00006 0.00008 0.00003 2.61723 R51 2.04924 -0.00000 0.00002 -0.00002 -0.00000 2.04924 A1 1.56499 -0.00001 0.00011 -0.00017 -0.00005 1.56494 A2 1.85567 0.00001 -0.00006 0.00028 0.00022 1.85589 A3 1.91406 -0.00005 -0.00030 0.00023 -0.00007 1.91399 A4 2.11175 0.00004 0.00045 -0.00035 0.00010 2.11185 A5 2.25684 0.00001 -0.00014 0.00011 -0.00003 2.25680 A6 1.78776 0.00009 0.00049 -0.00036 0.00012 1.78788 A7 1.78459 0.00005 0.00041 -0.00033 0.00008 1.78467 A8 1.95963 0.00004 0.00004 0.00004 0.00007 1.95971 A9 2.01020 -0.00009 -0.00054 0.00041 -0.00013 2.01008 A10 2.12141 0.00006 0.00029 -0.00020 0.00009 2.12151 A11 2.15154 0.00004 0.00024 -0.00021 0.00003 2.15158 A12 1.92817 0.00000 -0.00006 0.00006 0.00000 1.92817 A13 2.14588 -0.00002 0.00011 -0.00012 -0.00001 2.14588 A14 2.20908 0.00001 -0.00005 0.00005 0.00000 2.20909 A15 1.96603 0.00001 0.00011 -0.00007 0.00003 1.96606 A16 1.89900 -0.00001 -0.00018 -0.00008 -0.00026 1.89874 A17 1.85927 -0.00001 0.00013 -0.00001 0.00012 1.85939 A18 1.92952 -0.00001 -0.00015 0.00002 -0.00013 1.92939 A19 1.91233 0.00002 -0.00001 0.00018 0.00016 1.91250 A20 1.89526 0.00001 0.00012 -0.00004 0.00008 1.89534 A21 1.91712 0.00001 0.00006 -0.00004 0.00003 1.91714 A22 1.92680 -0.00001 0.00000 0.00002 0.00002 1.92681 A23 1.87234 -0.00002 -0.00027 0.00013 -0.00014 1.87220 A24 1.90753 0.00000 -0.00003 0.00007 0.00004 1.90757 A25 1.91385 -0.00002 0.00028 -0.00025 0.00003 1.91388 A26 1.92599 0.00003 -0.00005 0.00007 0.00002 1.92602 A27 1.94609 0.00001 0.00007 -0.00005 0.00002 1.94611 A28 1.92736 -0.00001 0.00055 -0.00065 -0.00010 1.92726 A29 1.88479 0.00000 -0.00046 0.00046 0.00000 1.88479 A30 1.91053 0.00001 -0.00039 0.00045 0.00005 1.91058 A31 1.90314 -0.00001 0.00003 -0.00008 -0.00005 1.90309 A32 1.89081 -0.00000 0.00021 -0.00013 0.00008 1.89089 A33 1.92372 0.00002 -0.00018 0.00031 0.00013 1.92385 A34 1.92605 -0.00000 0.00004 -0.00010 -0.00006 1.92599 A35 1.93096 -0.00001 0.00019 -0.00020 -0.00002 1.93095 A36 1.89658 -0.00001 -0.00006 0.00001 -0.00005 1.89653 A37 1.89610 -0.00000 -0.00009 0.00009 -0.00000 1.89610 A38 1.88955 0.00000 0.00011 -0.00010 0.00000 1.88956 A39 1.98254 -0.00002 -0.00009 0.00008 -0.00001 1.98254 A40 2.14404 -0.00005 0.00017 -0.00022 -0.00006 2.14398 A41 2.15629 0.00006 -0.00008 0.00016 0.00008 2.15638 A42 1.92735 0.00002 -0.00017 0.00023 0.00006 1.92741 A43 2.10638 -0.00000 0.00008 -0.00006 0.00002 2.10639 A44 2.24918 -0.00002 0.00010 -0.00015 -0.00005 2.24913 A45 1.99017 -0.00004 0.00010 -0.00018 -0.00008 1.99009 A46 2.08841 0.00002 -0.00012 0.00014 0.00002 2.08844 A47 2.20451 0.00002 0.00001 0.00004 0.00005 2.20456 A48 2.11473 0.00003 0.00009 0.00006 0.00014 2.11488 A49 2.09305 -0.00001 -0.00007 0.00001 -0.00006 2.09299 A50 2.07540 -0.00003 -0.00002 -0.00006 -0.00008 2.07532 A51 2.10834 0.00002 0.00001 0.00004 0.00005 2.10839 A52 2.09862 -0.00001 -0.00003 0.00001 -0.00003 2.09859 A53 2.07608 -0.00000 0.00002 -0.00004 -0.00002 2.07606 A54 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0.00047 -1.10161 D62 0.98872 -0.00000 -0.00037 0.00080 0.00043 0.98915 D63 2.36927 -0.00003 -0.00330 -0.00023 -0.00353 2.36574 D64 -0.80080 -0.00001 -0.00314 0.00059 -0.00255 -0.80335 D65 -1.76493 -0.00002 -0.00311 -0.00043 -0.00353 -1.76847 D66 1.34818 0.00000 -0.00295 0.00039 -0.00256 1.34563 D67 0.30843 -0.00002 -0.00318 -0.00034 -0.00352 0.30491 D68 -2.86164 0.00000 -0.00302 0.00048 -0.00254 -2.86418 D69 -0.01195 -0.00005 -0.00051 -0.00069 -0.00120 -0.01315 D70 -3.13899 -0.00004 0.00004 -0.00070 -0.00066 -3.13965 D71 3.10413 -0.00000 -0.00014 0.00016 0.00002 3.10415 D72 -0.02291 0.00001 0.00042 0.00015 0.00057 -0.02235 D73 2.86857 0.00002 0.00109 0.00091 0.00200 2.87057 D74 -0.27397 0.00002 0.00087 0.00104 0.00191 -0.27206 D75 -0.28832 0.00001 0.00051 0.00092 0.00143 -0.28689 D76 2.85233 0.00000 0.00028 0.00106 0.00134 2.85367 D77 3.13053 0.00000 -0.00025 0.00020 -0.00005 3.13048 D78 -0.02955 0.00000 -0.00026 0.00023 -0.00002 -0.02957 D79 -0.01013 0.00000 -0.00003 0.00007 0.00004 -0.01009 D80 3.11297 0.00000 -0.00004 0.00010 0.00007 3.11304 D81 -3.13374 0.00000 0.00024 -0.00014 0.00010 -3.13364 D82 -0.00083 0.00000 0.00032 -0.00012 0.00019 -0.00063 D83 0.00693 -0.00000 0.00003 -0.00001 0.00001 0.00694 D84 3.13984 -0.00000 0.00010 0.00001 0.00011 3.13995 D85 0.00641 -0.00000 -0.00001 -0.00005 -0.00006 0.00635 D86 3.13862 -0.00000 0.00003 -0.00007 -0.00005 3.13857 D87 -3.11693 -0.00000 -0.00001 -0.00008 -0.00009 -3.11702 D88 0.01528 -0.00000 0.00003 -0.00010 -0.00007 0.01521 D89 3.13871 -0.00000 0.00013 -0.00011 0.00002 3.13873 D90 0.00062 -0.00000 0.00006 -0.00003 0.00003 0.00065 D91 0.00647 -0.00000 0.00009 -0.00009 -0.00000 0.00647 D92 -3.13162 -0.00000 0.00002 -0.00001 0.00001 -3.13161 D93 3.14133 0.00000 -0.00013 0.00017 0.00004 3.14137 D94 0.00356 0.00000 -0.00013 0.00010 -0.00004 0.00352 D95 -0.00377 0.00000 -0.00006 0.00009 0.00003 -0.00374 D96 -3.14154 0.00000 -0.00006 0.00001 -0.00005 -3.14159 D97 -0.00007 -0.00000 0.00002 -0.00007 -0.00005 -0.00012 D98 -3.13294 -0.00000 -0.00005 -0.00008 -0.00014 -3.13308 D99 3.13769 0.00000 0.00002 0.00001 0.00003 3.13771 D100 0.00482 0.00000 -0.00005 -0.00001 -0.00006 0.00475 D101 -3.12678 0.00000 -0.00020 0.00013 -0.00007 -3.12686 D102 0.01488 0.00001 -0.00044 0.00039 -0.00005 0.01483 D103 0.00061 -0.00001 -0.00000 -0.00017 -0.00017 0.00044 D104 -3.14091 -0.00001 -0.00024 0.00009 -0.00015 -3.14106 D105 -0.01169 0.00000 0.00024 -0.00034 -0.00009 -0.01178 D106 3.12682 -0.00000 0.00018 0.00000 0.00019 3.12701 D107 -3.13873 0.00001 0.00004 -0.00003 0.00001 -3.13872 D108 -0.00022 0.00001 -0.00002 0.00031 0.00029 0.00007 D109 3.14072 0.00000 -0.00003 0.00005 0.00002 3.14074 D110 -0.00060 0.00000 0.00008 -0.00015 -0.00007 -0.00067 D111 -0.00095 -0.00000 0.00021 -0.00021 0.00000 -0.00095 D112 3.14092 -0.00000 0.00033 -0.00041 -0.00009 3.14083 D113 -3.14116 0.00000 -0.00002 0.00013 0.00011 -3.14105 D114 0.00057 -0.00000 0.00006 -0.00008 -0.00002 0.00055 D115 0.00016 0.00001 -0.00014 0.00034 0.00020 0.00036 D116 -3.14130 0.00000 -0.00005 0.00012 0.00007 -3.14123 D117 0.00024 -0.00000 0.00011 -0.00020 -0.00009 0.00016 D118 -3.14063 -0.00001 0.00011 -0.00021 -0.00010 -3.14074 D119 -3.14149 0.00000 0.00003 0.00002 0.00005 -3.14144 D120 0.00082 -0.00000 0.00002 0.00001 0.00003 0.00085 D121 3.13835 -0.00001 -0.00009 0.00021 0.00011 3.13846 D122 -0.00021 -0.00000 -0.00003 -0.00013 -0.00016 -0.00037 D123 -0.00394 -0.00000 -0.00009 0.00022 0.00013 -0.00381 D124 3.14068 -0.00000 -0.00003 -0.00012 -0.00015 3.14053 Item Value Threshold Converged? Maximum Force 0.000101 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.015304 0.000006 NO RMS Displacement 0.003160 0.000004 NO Predicted change in Energy=-5.789635D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965733 7.972089 6.693695 2 9 0 -1.994845 10.815066 2.800764 3 9 0 2.387098 9.361159 -0.035801 4 8 0 1.080816 8.425797 4.479425 5 7 0 1.112290 11.203193 5.091114 6 7 0 2.122815 10.930364 5.941321 7 7 0 2.691742 12.622354 4.553953 8 7 0 -0.489711 7.381095 6.490150 9 7 0 3.766234 4.215576 11.971244 10 6 0 3.043086 11.806142 5.579767 11 6 0 1.468464 12.208960 4.272927 12 6 0 -0.110101 10.433432 5.116747 13 6 0 -0.055292 9.193410 4.184421 14 6 0 -1.353174 8.343018 4.378754 15 6 0 -1.367006 7.119703 3.455023 16 6 0 -1.476496 7.893150 5.807824 17 6 0 -2.184997 7.273006 8.048848 18 6 0 -0.865018 7.030447 7.768321 19 6 0 2.980971 4.695020 11.260716 20 6 0 0.122934 6.437067 8.678918 21 6 0 -0.113834 6.364263 10.059278 22 6 0 0.817180 5.791452 10.909097 23 6 0 2.015559 5.283880 10.387522 24 6 0 2.267677 5.358083 9.011345 25 6 0 1.326875 5.930228 8.170245 26 6 0 0.069059 9.646893 2.735172 27 6 0 1.185463 9.289896 1.978529 28 6 0 1.300040 9.720740 0.666120 29 6 0 0.336205 10.506703 0.054975 30 6 0 -0.782312 10.869801 0.797529 31 6 0 -0.894958 10.438953 2.108961 32 1 0 4.000453 11.860807 6.080724 33 1 0 0.813951 12.605654 3.509287 34 1 0 0.897864 7.979483 5.329342 35 1 0 -2.211533 8.978024 4.142638 36 1 0 -2.735284 7.063460 8.954966 37 1 0 -1.026556 6.773720 10.479504 38 1 0 0.626719 5.742050 11.975724 39 1 0 3.195087 4.965152 8.608564 40 1 0 1.516590 5.981475 7.103958 41 1 0 1.958379 8.675810 2.423562 42 1 0 0.459777 10.824707 -0.974094 43 1 0 -1.569145 11.482743 0.371923 44 1 0 -0.941123 11.084208 4.839995 45 1 0 -0.251158 10.108809 6.149144 46 1 0 -0.486178 6.499364 3.636464 47 1 0 -2.261521 6.517997 3.634519 48 1 0 -1.366717 7.428608 2.406840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917322 0.000000 3 F 8.710249 5.418614 0.000000 4 O 4.635018 4.241014 4.792551 0.000000 5 N 5.444132 3.879515 5.594952 2.844131 0.000000 6 N 5.933867 5.179915 6.185325 3.081519 1.348498 7 N 7.629580 5.320156 5.638620 4.495746 2.190258 8 N 2.553701 5.260148 7.401671 2.756986 4.374030 9 N 9.342553 12.682311 13.135760 9.003598 10.159055 10 C 7.214341 5.838309 6.159779 4.060542 2.080938 11 C 6.593428 4.013068 5.245855 3.808574 1.344566 12 C 4.086516 3.010263 5.825335 2.419723 1.444794 13 C 4.032214 2.882038 4.878902 1.402497 2.494908 14 C 2.845502 3.002135 5.874908 2.437477 3.842729 15 C 3.710995 3.804990 5.594933 2.957551 5.049613 16 C 1.734596 4.224771 7.157540 2.930563 4.262848 17 C 1.713099 6.334409 9.519769 4.973453 5.921711 18 C 2.540573 6.346375 8.769994 4.068182 5.337508 19 C 8.182918 11.566525 12.236701 7.969642 9.160364 20 C 3.979606 7.629191 9.466947 4.744293 6.047075 21 C 4.695272 8.719741 10.823431 6.067278 7.042817 22 C 6.069203 9.944307 11.618875 6.953413 7.951286 23 C 6.759001 10.209616 11.198568 6.756552 7.994128 24 C 6.292305 9.301563 9.893924 5.599804 7.132211 25 C 4.977537 7.982906 8.957374 4.462124 6.109930 26 C 5.261638 2.372474 3.623982 2.357360 3.010127 27 C 6.418865 3.621681 2.346600 2.648037 3.654346 28 C 7.588561 4.075601 1.343014 4.033142 4.670491 29 C 7.835794 3.615002 2.350888 4.945743 5.142967 30 C 6.923065 2.342260 3.607714 4.795911 4.704842 31 C 5.602974 1.352703 4.066145 3.684506 3.675098 32 H 8.001601 6.913416 6.801693 4.784113 3.123022 33 H 6.774688 3.405517 5.056599 4.299255 2.134967 34 H 4.097426 4.775145 5.736865 0.977255 3.239605 35 H 2.844049 2.285236 6.225235 3.355285 4.110813 36 H 2.447869 7.245482 10.599629 6.037305 6.846209 37 H 4.419145 8.731158 11.354274 6.570489 7.295865 38 H 6.765990 10.806849 12.667819 7.975161 8.801006 39 H 7.117872 9.741018 9.731535 5.787572 7.458126 40 H 4.921593 7.362830 7.947088 3.612863 5.610823 41 H 6.555619 4.510730 2.588816 2.249266 3.770857 42 H 8.869416 4.502757 2.595561 5.990103 6.111938 43 H 7.364778 2.554659 4.507684 5.765309 5.434980 44 H 4.149764 2.311110 6.149743 3.359375 2.072130 45 H 3.497288 3.840689 6.765569 2.719310 2.043549 46 H 4.202829 4.647554 5.470935 2.622441 5.176593 47 H 3.459603 4.385324 6.569968 3.940149 5.954438 48 H 4.607532 3.466673 4.877743 3.358632 5.253408 6 7 8 9 10 6 N 0.000000 7 N 2.260818 0.000000 8 N 4.441151 6.429720 0.000000 9 N 9.173286 11.262534 7.627318 0.000000 10 C 1.320836 1.357181 5.735024 9.949403 0.000000 11 C 2.201482 1.321469 5.662050 11.333050 2.085553 12 C 2.431620 3.599783 3.368546 10.033536 3.470059 13 C 3.293608 4.409127 2.964725 10.000875 4.286409 14 C 4.606352 5.891074 2.475653 10.044403 5.723877 15 C 5.734254 6.925334 3.170169 10.359060 6.776885 16 C 4.711426 6.427423 1.304421 8.888111 5.982487 17 C 6.031184 8.038184 2.305475 7.755657 7.347009 18 C 5.241605 7.365604 1.377508 6.858321 6.547542 19 C 8.240868 10.387827 6.482201 1.162478 9.101928 20 C 5.628826 7.865868 2.461143 5.389626 6.852663 21 C 6.542892 8.794519 3.730134 4.829845 7.723096 22 C 7.265803 9.516463 4.874630 3.508342 8.338640 23 C 7.187697 9.398987 5.085685 2.591199 8.167633 24 C 6.363674 8.533335 4.248787 3.508846 7.345370 25 C 5.531996 7.728193 2.868400 4.830953 6.646978 26 C 4.018034 4.363462 4.421077 11.334608 4.647464 27 C 4.390158 4.472914 5.177302 11.500585 4.769820 28 C 5.474294 5.046924 6.526597 12.813851 5.615251 29 C 6.166080 5.501394 7.201600 13.904706 6.288011 30 C 5.907794 5.408439 6.683010 13.777514 6.195177 31 C 4.902594 4.858976 5.358129 12.558733 5.424380 32 H 2.100163 2.150281 6.355865 9.654151 1.081895 33 H 3.230250 2.148885 6.154763 12.276568 3.145656 34 H 3.253110 5.037408 1.905494 8.155330 4.394089 35 H 5.082663 6.123106 3.320492 10.940827 6.137965 36 H 6.901894 8.928765 3.349449 7.712206 8.202108 37 H 6.913128 9.118357 4.070879 5.633847 8.117555 38 H 8.097588 10.328872 5.833045 3.490945 9.138945 39 H 6.621760 8.679053 4.888987 3.492233 7.483038 40 H 5.119642 7.210047 2.522090 5.645332 6.211288 41 H 4.181469 4.544402 4.920018 10.692066 4.575719 42 H 7.113356 6.226757 8.274959 14.906209 7.112651 43 H 6.704766 6.078096 7.444555 14.690890 6.964116 44 H 3.259494 3.955429 4.079195 10.963213 4.116112 45 H 2.520693 4.186073 2.759278 9.206872 3.749290 46 H 5.634978 6.959308 2.986802 9.631576 6.662885 47 H 6.634208 7.914755 3.469709 10.542104 7.738691 48 H 6.077144 6.932256 4.176700 11.320274 6.976865 11 12 13 14 15 11 C 0.000000 12 C 2.521189 0.000000 13 C 3.379823 1.552381 0.000000 14 C 4.787311 2.541593 1.563787 0.000000 15 C 5.882974 3.914325 2.559859 1.532962 0.000000 16 C 5.445632 2.966084 2.519114 1.503273 2.479089 17 C 7.208953 4.784423 4.812213 3.912345 4.668602 18 C 6.669326 4.379617 4.263614 3.667465 4.343328 19 C 10.371893 8.957257 8.917867 8.913703 9.258123 20 C 7.384981 5.358573 5.275385 4.929803 5.474942 21 C 8.375321 6.402090 6.520846 6.141643 6.764415 22 C 9.254584 7.480585 7.586553 7.339367 7.880237 23 C 9.254421 7.669249 7.619141 7.537372 7.929157 24 C 8.368146 6.825019 6.588256 6.594035 6.869275 25 C 7.391319 5.627397 5.333435 5.232554 5.559241 26 C 3.299577 2.514486 1.523625 2.534600 2.994521 27 C 3.723612 3.582537 2.532734 3.619715 3.661266 28 C 4.385050 4.722765 3.807026 4.766688 4.653655 29 C 4.687303 5.081938 4.350901 5.121582 5.092447 30 C 4.351750 4.392941 3.848361 4.419919 4.633290 31 C 3.660797 3.108506 2.562021 3.123278 3.612774 32 H 3.130545 4.456827 5.211529 6.628187 7.627712 33 H 1.081157 2.855932 3.585359 4.860295 5.903828 34 H 4.396598 2.661402 1.921711 2.470415 3.062994 35 H 4.898806 2.735529 2.167375 1.093509 2.153926 36 H 8.128294 5.742842 5.871724 4.948658 5.667868 37 H 8.619081 6.556871 6.813687 6.307815 7.041232 38 H 10.092697 8.342514 8.548768 8.270367 8.858624 39 H 8.616944 7.281424 6.929370 7.070216 7.212057 40 H 6.840952 5.139558 4.616388 4.608597 4.788049 41 H 4.017874 3.823754 2.724593 3.860041 3.813603 42 H 5.519496 6.129943 5.434769 6.172403 6.056507 43 H 4.997228 5.073777 4.697653 5.095018 5.346259 44 H 2.718959 1.091192 2.188513 2.810098 4.220998 45 H 3.299685 1.091385 2.176339 2.732533 4.175902 46 H 6.068377 4.220138 2.782770 2.168349 1.092519 47 H 6.834282 4.707042 3.511079 2.170180 1.092898 48 H 5.862789 4.236938 2.827395 2.173655 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227489 1.371085 0.000000 19 C 7.735055 6.606764 5.695848 0.000000 20 C 3.594654 2.534231 1.468788 4.227149 0.000000 21 C 4.719025 3.026112 2.501312 3.715864 1.402410 22 C 5.975037 4.403304 3.772184 2.451080 2.423323 23 C 6.322687 5.202950 4.267135 1.428721 2.798428 24 C 5.541475 4.941623 3.762405 2.451145 2.423765 25 C 4.158484 3.761786 2.485241 3.716556 1.401823 26 C 3.860770 6.241094 5.748989 10.280329 6.755294 27 C 4.868308 7.230257 6.544560 10.511695 7.359539 28 C 6.122610 8.523002 7.897240 11.846048 8.739165 29 C 6.573570 8.984168 8.545349 12.897251 9.538334 30 C 5.869020 8.214992 7.958606 12.718824 9.087623 31 C 4.527791 6.853444 6.606600 11.479121 7.759867 32 H 6.768585 7.948662 7.060677 8.900570 7.155607 33 H 5.721636 7.618297 7.213961 11.285334 8.077998 34 H 2.423631 4.171194 3.155478 7.092829 3.768185 35 H 2.118980 4.262191 4.330327 9.796594 5.699477 36 H 3.489618 1.080637 2.215201 6.603148 2.939045 37 H 4.824952 2.738496 2.728098 4.581655 2.162585 38 H 6.862488 5.066550 4.646234 2.673950 3.406726 39 H 6.183932 5.880882 4.632052 2.674458 3.407287 40 H 3.780612 4.032693 2.685848 4.591080 2.151822 41 H 4.885096 7.125958 6.264602 9.746162 6.892772 42 H 7.637906 10.051015 9.621918 13.914743 10.608746 43 H 6.514813 8.777035 8.661722 13.614057 9.865503 44 H 3.377302 5.135098 5.001386 9.870674 6.120904 45 H 2.554818 3.923059 3.531978 8.116892 4.474527 46 H 2.763725 4.790996 4.183038 8.567730 5.079492 47 H 2.688971 4.479085 4.393307 9.432171 5.580155 48 H 3.434319 5.703162 5.399603 10.235527 6.522360 21 22 23 24 25 21 C 0.000000 22 C 1.384591 0.000000 23 C 2.410246 1.402063 0.000000 24 C 2.789651 2.427594 1.401048 0.000000 25 C 2.415051 2.789329 2.410056 1.385607 0.000000 26 C 8.028177 9.068470 9.021264 7.913163 6.703410 27 C 8.691720 9.598426 9.351384 8.129627 7.045900 28 C 10.074541 10.981395 10.709965 9.466355 8.407174 29 C 10.837362 11.843855 11.698703 10.509778 9.369266 30 C 10.321178 11.427677 11.445460 10.351243 9.121677 31 C 8.967764 10.098172 10.177449 9.135667 7.874281 32 H 7.935253 8.383525 8.108284 7.340059 6.832706 33 H 9.094951 10.059352 10.117429 9.214839 8.157753 34 H 5.099486 5.993968 5.839580 4.722845 3.529054 35 H 6.799905 8.069220 8.397237 7.541326 6.166928 36 H 2.929229 4.249310 5.271587 5.285935 4.289655 37 H 1.085038 2.132783 3.388591 3.874467 3.403351 38 H 2.146703 1.084624 2.158977 3.409944 3.873926 39 H 3.874408 3.410230 2.158140 1.084766 2.147955 40 H 3.396869 3.873547 3.393730 2.142633 1.084244 41 H 8.242662 9.034720 8.656392 7.382538 6.400108 42 H 11.914692 12.910137 12.736073 11.526556 10.408012 43 H 11.052674 12.211363 12.312117 11.263759 10.001559 44 H 7.085422 8.242506 8.553411 7.777215 6.542010 45 H 5.415684 6.514451 6.810418 6.091480 4.902609 46 H 6.435015 7.422336 7.301567 6.146184 4.915917 47 H 6.775966 7.932575 8.088233 7.125257 5.813335 48 H 7.827027 8.929617 8.929218 7.817633 6.535856 26 27 28 29 30 26 C 0.000000 27 C 1.395103 0.000000 28 C 2.408681 1.386063 0.000000 29 C 2.827384 2.429387 1.385718 0.000000 30 C 2.444340 2.786216 2.381973 1.390793 0.000000 31 C 1.396005 2.380230 2.723166 2.395665 1.384981 32 H 5.616938 5.600157 6.417948 7.181223 7.195074 33 H 3.147759 3.670899 4.079536 4.070149 3.593727 34 H 3.193257 3.609411 4.993933 5.875479 5.631542 35 H 2.762145 4.039828 4.996893 5.053396 4.100152 36 H 7.295499 8.306621 9.594266 10.024960 9.211195 37 H 8.332477 9.137327 10.507163 11.156303 10.515616 38 H 10.047218 10.622773 12.007934 12.840973 12.378661 39 H 8.135568 8.166967 9.449298 10.585173 10.568673 40 H 5.883615 6.109445 7.448137 8.459265 8.303718 41 H 2.147006 1.082846 2.147997 3.404970 3.868975 42 H 3.911338 3.405914 2.148276 1.084150 2.164132 43 H 3.411599 3.870094 3.379857 2.164132 1.084410 44 H 2.741646 3.991229 4.929816 4.986130 4.051262 45 H 3.459929 4.486483 5.711424 6.135325 5.431484 46 H 3.320776 3.651055 4.731890 5.437108 5.219959 47 H 4.003800 4.723073 5.635039 5.955761 5.401367 48 H 2.662713 3.187705 3.923718 4.231533 3.843594 31 32 33 34 35 31 C 0.000000 32 H 6.462324 0.000000 33 H 3.094492 4.161837 0.000000 34 H 4.431034 5.025466 4.972033 0.000000 35 H 2.829050 7.117260 4.765962 3.474723 0.000000 36 H 7.851659 8.754768 8.542155 5.213829 5.205610 37 H 9.138778 8.396341 9.272694 5.628626 6.813149 38 H 11.033106 9.141788 10.900673 7.018121 8.937810 39 H 9.430578 7.388413 9.489453 5.011658 8.079553 40 H 7.115805 6.463987 7.569354 2.743012 5.625622 41 H 3.368854 5.262044 4.234642 3.170666 4.520478 42 H 3.389593 7.961178 4.837140 6.929685 6.060287 43 H 2.135726 7.984596 4.096722 6.552479 4.572152 44 H 2.806605 5.153803 2.676913 3.641518 2.556611 45 H 4.104455 4.598954 3.786494 2.554674 3.024535 46 H 4.245083 7.406034 6.244461 2.640485 3.062158 47 H 4.423655 8.587308 6.821568 3.871703 2.512452 48 H 3.061611 7.870726 5.724728 3.738022 2.475358 36 37 38 39 40 36 H 0.000000 37 H 2.308228 0.000000 38 H 4.708946 2.456896 0.000000 39 H 6.300175 4.959195 4.305561 0.000000 40 H 4.761865 4.299948 4.958155 2.472672 0.000000 41 H 8.203012 8.799204 10.080877 7.317970 5.418554 42 H 11.087905 12.239469 13.912551 11.560435 9.477800 43 H 9.724123 11.163893 13.131092 11.533393 9.225292 44 H 6.026477 7.098710 9.050714 8.291755 6.099489 45 H 4.828838 5.520515 7.334050 6.662024 4.590369 46 H 5.801995 6.869823 8.447208 6.373954 4.037673 47 H 5.369278 6.960198 8.861136 7.545000 5.157420 48 H 6.699573 8.106325 9.918761 8.083319 5.698295 41 42 43 44 45 41 H 0.000000 42 H 4.290412 0.000000 43 H 4.952931 2.522161 0.000000 44 H 4.477348 5.986108 4.529559 0.000000 45 H 4.562401 7.194335 6.082850 1.772379 0.000000 46 H 3.490546 6.392236 6.055090 4.761960 4.404190 47 H 4.891844 6.869682 5.981022 4.903765 4.822741 48 H 3.551346 5.128380 4.540691 4.411891 4.736326 46 47 48 46 H 0.000000 47 H 1.775441 0.000000 48 H 1.775055 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302994 0.0724455 0.0656476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9771243136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.005129 0.000921 -0.000357 Rot= 1.000000 -0.000014 -0.000049 0.000129 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2841 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2615 2495. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143187 A.U. after 7 cycles NFock= 7 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 -0.000014705 -0.000014049 0.000007966 2 9 0.000020886 0.000012467 -0.000011184 3 9 0.000019163 -0.000003965 -0.000013139 4 8 0.000024389 0.000013156 -0.000035742 5 7 -0.000044782 0.000047317 -0.000016823 6 7 0.000029708 0.000025011 -0.000023519 7 7 0.000028059 -0.000011305 0.000002001 8 7 -0.000028440 0.000006807 -0.000020384 9 7 -0.000001200 -0.000000202 0.000000839 10 6 0.000035621 -0.000003683 0.000044218 11 6 -0.000028808 -0.000041904 0.000015497 12 6 0.000001227 -0.000041885 -0.000021610 13 6 -0.000013174 0.000056179 -0.000039301 14 6 -0.000032154 -0.000044122 -0.000003743 15 6 0.000021875 0.000001877 0.000004581 16 6 0.000045354 0.000021353 0.000011145 17 6 0.000005740 0.000035256 -0.000016873 18 6 0.000006758 -0.000031119 0.000024910 19 6 0.000007940 -0.000007645 0.000000471 20 6 0.000000781 0.000001211 -0.000007048 21 6 -0.000005510 -0.000003266 -0.000030614 22 6 0.000025090 -0.000010722 -0.000002794 23 6 -0.000019531 0.000007361 0.000004738 24 6 0.000004703 -0.000003370 0.000006842 25 6 -0.000013097 0.000014924 0.000011792 26 6 -0.000007634 -0.000009808 0.000010497 27 6 0.000009484 0.000010123 -0.000006261 28 6 -0.000031413 0.000004165 0.000035275 29 6 0.000005908 0.000001740 -0.000003848 30 6 0.000001769 0.000004515 -0.000012521 31 6 -0.000023561 0.000001624 0.000015540 32 1 0.000007584 0.000004667 -0.000000566 33 1 -0.000009496 0.000003134 0.000006145 34 1 -0.000008598 -0.000035950 0.000059106 35 1 0.000004604 -0.000015043 0.000012136 36 1 0.000002067 0.000003462 0.000000035 37 1 -0.000000221 -0.000006100 0.000002014 38 1 0.000001486 -0.000001437 -0.000004872 39 1 -0.000005958 0.000000617 0.000002987 40 1 -0.000004283 -0.000002713 -0.000001406 41 1 0.000001033 -0.000002701 -0.000006719 42 1 -0.000002324 0.000001572 0.000001551 43 1 0.000002034 0.000001350 -0.000002271 44 1 -0.000004263 0.000002635 -0.000006600 45 1 0.000006129 0.000006321 0.000005861 46 1 -0.000007850 -0.000000258 -0.000005302 47 1 -0.000009512 -0.000003660 -0.000001800 48 1 -0.000002880 0.000006062 0.000008793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059106 RMS 0.000018262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069487 RMS 0.000011377 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.64D-07 DEPred=-5.79D-07 R= 9.74D-01 Trust test= 9.74D-01 RLast= 1.06D-02 DXMaxT set to 1.06D-01 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00212 0.00282 0.00336 0.00676 0.00809 Eigenvalues --- 0.00944 0.01139 0.01296 0.01580 0.01624 Eigenvalues --- 0.01803 0.01886 0.02059 0.02076 0.02082 Eigenvalues --- 0.02141 0.02147 0.02170 0.02183 0.02184 Eigenvalues --- 0.02188 0.02212 0.02215 0.02219 0.02236 Eigenvalues --- 0.02244 0.02254 0.02261 0.02268 0.02274 Eigenvalues --- 0.02377 0.02482 0.02510 0.02878 0.03156 Eigenvalues --- 0.04387 0.04618 0.04886 0.05121 0.05435 Eigenvalues --- 0.05567 0.05634 0.05902 0.05990 0.06566 Eigenvalues --- 0.07018 0.08301 0.08566 0.09602 0.12734 Eigenvalues --- 0.15573 0.15750 0.15818 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16025 0.16031 0.16162 0.16850 0.18321 Eigenvalues --- 0.18984 0.19284 0.20884 0.22031 0.22228 Eigenvalues --- 0.22355 0.22881 0.23063 0.23413 0.23651 Eigenvalues --- 0.23947 0.24594 0.24873 0.24969 0.25013 Eigenvalues --- 0.25029 0.25065 0.25188 0.25825 0.26412 Eigenvalues --- 0.27696 0.27775 0.29296 0.30053 0.30764 Eigenvalues --- 0.31323 0.33003 0.33877 0.34357 0.34469 Eigenvalues --- 0.34528 0.34602 0.34687 0.34801 0.35327 Eigenvalues --- 0.35419 0.35451 0.35479 0.35484 0.35499 Eigenvalues --- 0.35665 0.35829 0.35911 0.35982 0.36304 Eigenvalues --- 0.39094 0.40188 0.41003 0.41734 0.42451 Eigenvalues --- 0.43066 0.43361 0.45508 0.46357 0.46701 Eigenvalues --- 0.46865 0.47013 0.47141 0.47495 0.47709 Eigenvalues --- 0.47860 0.48121 0.50141 0.51067 0.52367 Eigenvalues --- 0.53727 0.54333 0.55853 0.56800 0.59945 Eigenvalues --- 0.63315 0.65703 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.94587869D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11834 0.10061 -0.04808 -0.07250 -0.25428 RFO-DIIS coefs: -0.08260 0.28137 -0.02849 -0.04250 0.02812 Iteration 1 RMS(Cart)= 0.00119078 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27791 0.00001 0.00012 -0.00005 0.00007 3.27798 R2 3.23729 -0.00001 0.00001 -0.00002 -0.00001 3.23728 R3 2.55624 -0.00002 0.00001 -0.00003 -0.00002 2.55622 R4 2.53793 0.00002 0.00003 0.00001 0.00004 2.53797 R5 2.65034 0.00003 -0.00005 0.00008 0.00003 2.65036 R6 1.84674 0.00007 -0.00025 0.00023 -0.00002 1.84673 R7 2.54829 0.00004 -0.00002 0.00008 0.00006 2.54835 R8 2.54086 -0.00004 0.00004 -0.00009 -0.00005 2.54081 R9 2.73026 0.00002 0.00005 0.00001 0.00006 2.73032 R10 2.49602 -0.00000 -0.00001 0.00000 -0.00001 2.49601 R11 2.56470 0.00000 0.00001 -0.00001 0.00001 2.56471 R12 2.49721 0.00005 -0.00003 0.00008 0.00006 2.49727 R13 2.46500 -0.00002 -0.00004 -0.00002 -0.00006 2.46494 R14 2.60311 0.00001 0.00003 -0.00001 0.00002 2.60313 R15 2.19677 -0.00000 0.00001 -0.00001 0.00000 2.19677 R16 2.04449 0.00001 -0.00001 0.00002 0.00001 2.04450 R17 2.04309 0.00000 -0.00001 0.00002 0.00001 2.04310 R18 2.93358 -0.00001 0.00000 -0.00004 -0.00004 2.93353 R19 2.06205 0.00001 0.00000 0.00001 0.00001 2.06207 R20 2.06242 0.00000 -0.00001 0.00002 0.00001 2.06243 R21 2.95513 0.00003 -0.00000 0.00009 0.00009 2.95522 R22 2.87923 -0.00000 -0.00004 0.00000 -0.00004 2.87919 R23 2.89688 -0.00000 -0.00002 -0.00000 -0.00002 2.89685 R24 2.84078 -0.00001 0.00000 -0.00005 -0.00005 2.84072 R25 2.06643 -0.00002 -0.00002 -0.00001 -0.00003 2.06640 R26 2.06456 -0.00001 -0.00000 -0.00002 -0.00002 2.06454 R27 2.06528 0.00001 -0.00001 0.00004 0.00003 2.06530 R28 2.06501 -0.00001 0.00001 -0.00003 -0.00001 2.06499 R29 2.59098 -0.00000 0.00001 -0.00000 0.00000 2.59098 R30 2.04211 -0.00000 0.00001 -0.00001 -0.00001 2.04210 R31 2.77561 -0.00001 0.00003 -0.00003 -0.00001 2.77560 R32 2.69989 0.00001 -0.00003 0.00004 0.00001 2.69991 R33 2.65017 -0.00002 0.00002 -0.00006 -0.00004 2.65013 R34 2.64906 -0.00002 0.00006 -0.00008 -0.00002 2.64904 R35 2.61650 0.00001 -0.00001 0.00003 0.00002 2.61652 R36 2.05043 -0.00000 -0.00001 0.00000 -0.00001 2.05042 R37 2.64952 -0.00002 0.00004 -0.00008 -0.00004 2.64947 R38 2.04964 -0.00000 0.00000 -0.00002 -0.00001 2.04963 R39 2.64760 -0.00001 0.00002 -0.00004 -0.00001 2.64758 R40 2.61842 0.00001 -0.00002 0.00003 0.00001 2.61843 R41 2.04991 -0.00001 0.00001 -0.00002 -0.00002 2.04989 R42 2.04892 0.00000 -0.00001 0.00000 -0.00000 2.04892 R43 2.63636 0.00000 0.00001 -0.00000 0.00001 2.63637 R44 2.63807 0.00002 -0.00003 0.00004 0.00001 2.63808 R45 2.61928 -0.00002 -0.00000 -0.00003 -0.00004 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61863 -0.00000 0.00002 -0.00002 -0.00000 2.61863 R48 2.62822 -0.00001 -0.00001 -0.00001 -0.00002 2.62820 R49 2.04875 -0.00000 0.00000 -0.00001 -0.00000 2.04874 R50 2.61723 0.00001 0.00001 0.00003 0.00003 2.61727 R51 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 A1 1.56494 -0.00001 0.00001 -0.00005 -0.00004 1.56491 A2 1.85589 0.00001 0.00000 0.00013 0.00013 1.85602 A3 1.91399 -0.00002 0.00007 -0.00015 -0.00008 1.91391 A4 2.11185 0.00001 -0.00009 0.00014 0.00005 2.11190 A5 2.25680 0.00001 0.00002 0.00001 0.00002 2.25682 A6 1.78788 0.00004 -0.00012 0.00024 0.00012 1.78800 A7 1.78467 0.00002 -0.00009 0.00014 0.00005 1.78472 A8 1.95971 0.00001 -0.00001 0.00003 0.00002 1.95973 A9 2.01008 -0.00004 0.00014 -0.00025 -0.00011 2.00996 A10 2.12151 0.00003 -0.00008 0.00017 0.00009 2.12160 A11 2.15158 0.00001 -0.00006 0.00008 0.00002 2.15160 A12 1.92817 0.00001 0.00000 0.00002 0.00002 1.92819 A13 2.14588 -0.00001 0.00005 -0.00008 -0.00003 2.14585 A14 2.20909 0.00000 -0.00005 0.00006 0.00001 2.20909 A15 1.96606 0.00003 0.00006 0.00009 0.00015 1.96621 A16 1.89874 -0.00001 -0.00003 -0.00004 -0.00007 1.89867 A17 1.85939 -0.00002 0.00002 -0.00009 -0.00007 1.85933 A18 1.92939 -0.00001 0.00004 -0.00010 -0.00006 1.92933 A19 1.91250 0.00000 -0.00008 0.00010 0.00002 1.91251 A20 1.89534 0.00001 -0.00002 0.00003 0.00002 1.89536 A21 1.91714 0.00000 0.00004 -0.00011 -0.00007 1.91707 A22 1.92681 -0.00002 -0.00004 -0.00010 -0.00014 1.92667 A23 1.87220 0.00000 -0.00021 0.00021 0.00001 1.87221 A24 1.90757 0.00000 0.00005 -0.00003 0.00002 1.90759 A25 1.91388 -0.00001 0.00013 -0.00003 0.00010 1.91398 A26 1.92602 0.00002 0.00002 0.00007 0.00009 1.92611 A27 1.94611 0.00000 -0.00006 0.00008 0.00002 1.94613 A28 1.92726 -0.00002 0.00007 -0.00020 -0.00013 1.92713 A29 1.88479 0.00001 0.00005 0.00002 0.00007 1.88486 A30 1.91058 0.00002 -0.00002 0.00011 0.00010 1.91068 A31 1.90309 -0.00001 -0.00009 0.00006 -0.00002 1.90307 A32 1.89089 -0.00000 0.00005 -0.00008 -0.00003 1.89086 A33 1.92385 0.00001 0.00006 0.00006 0.00012 1.92397 A34 1.92599 0.00000 -0.00009 0.00006 -0.00003 1.92595 A35 1.93095 -0.00001 0.00005 -0.00013 -0.00007 1.93088 A36 1.89653 -0.00000 -0.00004 0.00003 -0.00002 1.89651 A37 1.89610 0.00000 0.00001 -0.00000 0.00001 1.89611 A38 1.88956 0.00000 0.00001 -0.00002 -0.00001 1.88955 A39 1.98254 0.00000 -0.00002 0.00003 0.00001 1.98255 A40 2.14398 -0.00001 -0.00011 0.00007 -0.00003 2.14395 A41 2.15638 0.00001 0.00012 -0.00010 0.00002 2.15640 A42 1.92741 0.00001 -0.00004 0.00008 0.00004 1.92745 A43 2.10639 -0.00000 0.00004 -0.00005 -0.00001 2.10639 A44 2.24913 -0.00001 0.00000 -0.00004 -0.00004 2.24910 A45 1.99009 -0.00001 0.00006 -0.00009 -0.00004 1.99005 A46 2.08844 0.00000 -0.00004 0.00004 0.00000 2.08844 A47 2.20456 0.00001 -0.00002 0.00006 0.00004 2.20460 A48 2.11488 0.00000 0.00007 -0.00001 0.00006 2.11493 A49 2.09299 0.00001 -0.00007 0.00006 -0.00002 2.09298 A50 2.07532 -0.00001 0.00001 -0.00005 -0.00004 2.07527 A51 2.10839 0.00000 -0.00001 0.00003 0.00002 2.10842 A52 2.09859 0.00000 0.00003 -0.00001 0.00002 2.09861 A53 2.07606 -0.00001 -0.00002 -0.00002 -0.00004 2.07601 A54 2.08998 0.00000 -0.00001 0.00003 0.00002 2.09000 A55 2.09943 -0.00000 -0.00003 0.00002 -0.00001 2.09942 A56 2.09374 -0.00000 0.00004 -0.00005 -0.00001 2.09373 A57 2.09371 0.00001 0.00000 0.00002 0.00003 2.09373 A58 2.09504 0.00000 -0.00004 0.00004 0.00001 2.09504 A59 2.09444 -0.00001 0.00004 -0.00007 -0.00003 2.09440 A60 2.08971 0.00000 -0.00003 0.00004 0.00001 2.08972 A61 2.09368 -0.00000 0.00003 -0.00005 -0.00002 2.09366 A62 2.09979 0.00000 -0.00000 0.00001 0.00001 2.09980 A63 2.10850 0.00000 0.00001 0.00002 0.00002 2.10852 A64 2.08293 -0.00001 -0.00004 -0.00002 -0.00007 2.08287 A65 2.09172 0.00000 0.00003 0.00001 0.00004 2.09176 A66 2.10021 -0.00001 0.00000 -0.00002 -0.00002 2.10019 A67 2.14027 0.00002 0.00001 0.00003 0.00004 2.14031 A68 2.04261 -0.00001 -0.00001 -0.00001 -0.00002 2.04259 A69 2.09456 0.00000 0.00001 -0.00001 0.00000 2.09456 A70 2.08680 0.00001 0.00004 0.00002 0.00006 2.08686 A71 2.10182 -0.00001 -0.00005 -0.00001 -0.00006 2.10177 A72 2.06981 -0.00000 -0.00002 0.00000 -0.00002 2.06979 A73 2.07641 -0.00001 0.00002 -0.00004 -0.00002 2.07640 A74 2.13697 0.00001 0.00000 0.00003 0.00004 2.13700 A75 2.06234 -0.00000 -0.00002 -0.00001 -0.00003 2.06232 A76 2.10101 0.00000 0.00001 0.00001 0.00002 2.10103 A77 2.11984 -0.00000 0.00001 -0.00001 0.00000 2.11984 A78 2.08260 -0.00000 0.00001 -0.00001 0.00000 2.08260 A79 2.11947 -0.00000 0.00002 -0.00002 -0.00000 2.11947 A80 2.08111 0.00000 -0.00003 0.00003 -0.00000 2.08111 A81 2.08270 0.00001 0.00003 0.00000 0.00004 2.08274 A82 2.05319 -0.00001 -0.00004 0.00000 -0.00004 2.05315 A83 2.14729 -0.00000 0.00001 -0.00001 0.00001 2.14730 A84 3.14148 -0.00000 -0.00019 0.00013 -0.00006 3.14142 A85 3.14200 -0.00000 0.00005 0.00000 0.00006 3.14206 D1 0.00072 0.00001 0.00016 -0.00003 0.00012 0.00084 D2 3.11731 0.00000 0.00023 -0.00008 0.00015 3.11746 D3 0.00697 -0.00001 -0.00006 -0.00013 -0.00019 0.00678 D4 -3.11263 -0.00000 -0.00019 0.00001 -0.00019 -3.11282 D5 1.27908 0.00000 0.00104 -0.00039 0.00065 1.27973 D6 -0.82575 0.00001 0.00097 -0.00021 0.00076 -0.82499 D7 -2.92499 -0.00001 0.00109 -0.00036 0.00073 -2.92426 D8 0.00236 0.00000 0.00000 0.00008 0.00008 0.00244 D9 3.11151 -0.00000 -0.00003 0.00000 -0.00003 3.11148 D10 -0.00328 0.00000 -0.00019 0.00025 0.00006 -0.00322 D11 -3.13426 0.00000 0.00016 -0.00004 0.00011 -3.13415 D12 -3.10894 0.00001 -0.00015 0.00034 0.00019 -3.10875 D13 0.04327 0.00001 0.00020 0.00004 0.00024 0.04350 D14 -1.56102 0.00000 0.00090 -0.00006 0.00084 -1.56018 D15 2.57660 0.00000 0.00083 0.00003 0.00086 2.57746 D16 0.53639 0.00001 0.00086 0.00005 0.00091 0.53730 D17 1.54109 -0.00000 0.00086 -0.00016 0.00070 1.54179 D18 -0.60447 -0.00000 0.00079 -0.00007 0.00072 -0.60375 D19 -2.64468 0.00000 0.00082 -0.00004 0.00077 -2.64391 D20 -0.00076 -0.00001 0.00018 -0.00039 -0.00021 -0.00097 D21 3.13320 0.00000 -0.00007 0.00007 -0.00000 3.13320 D22 -0.00112 0.00001 -0.00029 0.00054 0.00025 -0.00087 D23 -3.13493 0.00000 -0.00003 0.00007 0.00004 -3.13490 D24 0.00259 -0.00001 0.00027 -0.00045 -0.00018 0.00241 D25 3.13309 -0.00001 -0.00009 -0.00014 -0.00023 3.13286 D26 -0.00826 -0.00000 -0.00020 0.00019 -0.00001 -0.00828 D27 -3.12465 0.00000 -0.00028 0.00024 -0.00004 -3.12469 D28 0.01397 -0.00001 0.00016 -0.00030 -0.00014 0.01382 D29 3.14156 -0.00000 -0.00004 -0.00003 -0.00007 3.14149 D30 0.92746 0.00000 -0.00033 0.00011 -0.00023 0.92723 D31 3.04388 -0.00002 -0.00033 -0.00011 -0.00043 3.04345 D32 -1.12590 0.00000 -0.00018 -0.00007 -0.00025 -1.12615 D33 3.05578 0.00001 -0.00030 0.00005 -0.00025 3.05553 D34 -1.11098 -0.00001 -0.00030 -0.00016 -0.00046 -1.11144 D35 1.00242 0.00001 -0.00015 -0.00012 -0.00027 1.00215 D36 -1.13909 0.00001 -0.00035 0.00009 -0.00025 -1.13934 D37 0.97734 -0.00001 -0.00034 -0.00012 -0.00046 0.97688 D38 3.09074 0.00001 -0.00020 -0.00008 -0.00028 3.09046 D39 -1.05453 -0.00001 0.00027 -0.00009 0.00018 -1.05436 D40 1.07363 0.00000 0.00025 -0.00003 0.00022 1.07385 D41 3.13820 -0.00001 0.00038 -0.00023 0.00015 3.13835 D42 3.11810 0.00000 0.00021 0.00013 0.00034 3.11844 D43 -1.03692 0.00001 0.00019 0.00019 0.00039 -1.03653 D44 1.02764 -0.00000 0.00032 -0.00000 0.00032 1.02796 D45 1.01209 0.00000 -0.00000 0.00015 0.00015 1.01224 D46 3.14026 0.00001 -0.00002 0.00021 0.00019 3.14045 D47 -1.07837 -0.00000 0.00011 0.00002 0.00013 -1.07824 D48 -0.01207 0.00000 0.00033 -0.00001 0.00031 -0.01176 D49 -3.13854 0.00001 0.00012 0.00029 0.00041 -3.13813 D50 2.06914 0.00000 0.00032 -0.00004 0.00029 2.06942 D51 -1.05733 0.00001 0.00011 0.00027 0.00038 -1.05695 D52 -2.11182 0.00001 0.00049 -0.00006 0.00043 -2.11139 D53 1.04490 0.00001 0.00028 0.00024 0.00052 1.04542 D54 1.00708 -0.00001 0.00040 -0.00014 0.00027 1.00734 D55 3.10196 -0.00000 0.00033 -0.00003 0.00030 3.10226 D56 -1.09046 -0.00001 0.00031 -0.00009 0.00022 -1.09024 D57 -1.13070 0.00000 0.00037 -0.00001 0.00035 -1.13034 D58 0.96419 0.00001 0.00030 0.00009 0.00039 0.96458 D59 3.05495 0.00000 0.00028 0.00003 0.00031 3.05526 D60 3.08669 0.00000 0.00037 -0.00002 0.00035 3.08704 D61 -1.10161 0.00001 0.00030 0.00009 0.00038 -1.10123 D62 0.98915 0.00000 0.00028 0.00003 0.00030 0.98945 D63 2.36574 -0.00000 -0.00184 0.00004 -0.00180 2.36394 D64 -0.80335 -0.00001 -0.00176 -0.00001 -0.00177 -0.80512 D65 -1.76847 0.00000 -0.00188 0.00008 -0.00180 -1.77027 D66 1.34563 -0.00000 -0.00180 0.00003 -0.00177 1.34386 D67 0.30491 0.00000 -0.00197 0.00018 -0.00179 0.30312 D68 -2.86418 -0.00000 -0.00189 0.00013 -0.00176 -2.86594 D69 -0.01315 0.00001 -0.00004 0.00027 0.00023 -0.01292 D70 -3.13965 0.00001 0.00018 -0.00002 0.00016 -3.13949 D71 3.10415 0.00000 0.00011 0.00011 0.00022 3.10438 D72 -0.02235 -0.00000 0.00032 -0.00017 0.00015 -0.02220 D73 2.87057 0.00001 0.00101 0.00047 0.00148 2.87205 D74 -0.27206 0.00001 0.00094 0.00053 0.00147 -0.27059 D75 -0.28689 0.00001 0.00079 0.00078 0.00156 -0.28533 D76 2.85367 0.00001 0.00071 0.00083 0.00154 2.85521 D77 3.13048 0.00000 -0.00011 0.00017 0.00006 3.13054 D78 -0.02957 0.00000 -0.00003 0.00014 0.00011 -0.02946 D79 -0.01009 0.00000 -0.00004 0.00012 0.00008 -0.01001 D80 3.11304 0.00000 0.00004 0.00009 0.00013 3.11317 D81 -3.13364 -0.00000 0.00011 -0.00015 -0.00004 -3.13368 D82 -0.00063 -0.00000 0.00017 -0.00018 -0.00001 -0.00064 D83 0.00694 -0.00000 0.00004 -0.00010 -0.00006 0.00689 D84 3.13995 -0.00000 0.00010 -0.00013 -0.00003 3.13992 D85 0.00635 -0.00000 0.00001 -0.00005 -0.00005 0.00630 D86 3.13857 -0.00000 0.00004 -0.00005 -0.00002 3.13856 D87 -3.11702 -0.00000 -0.00007 -0.00003 -0.00010 -3.11712 D88 0.01521 -0.00000 -0.00004 -0.00003 -0.00007 0.01514 D89 3.13873 -0.00000 0.00006 -0.00004 0.00001 3.13874 D90 0.00065 -0.00000 0.00003 -0.00004 -0.00001 0.00064 D91 0.00647 -0.00000 0.00002 -0.00004 -0.00002 0.00645 D92 -3.13161 -0.00000 -0.00000 -0.00004 -0.00004 -3.13165 D93 3.14137 0.00000 -0.00005 0.00006 0.00001 3.14137 D94 0.00352 0.00000 -0.00005 0.00004 -0.00000 0.00352 D95 -0.00374 0.00000 -0.00003 0.00006 0.00003 -0.00371 D96 -3.14159 0.00000 -0.00002 0.00004 0.00002 -3.14157 D97 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00011 D98 -3.13308 0.00000 -0.00007 0.00004 -0.00002 -3.13310 D99 3.13771 0.00000 -0.00002 0.00003 0.00002 3.13773 D100 0.00475 0.00000 -0.00007 0.00006 -0.00001 0.00474 D101 -3.12686 0.00000 -0.00015 0.00018 0.00003 -3.12683 D102 0.01483 0.00000 -0.00013 0.00020 0.00007 0.01490 D103 0.00044 -0.00000 0.00005 -0.00011 -0.00006 0.00037 D104 -3.14106 -0.00000 0.00007 -0.00009 -0.00002 -3.14108 D105 -0.01178 0.00001 0.00033 -0.00017 0.00015 -0.01163 D106 3.12701 -0.00000 0.00014 -0.00015 -0.00001 3.12701 D107 -3.13872 0.00001 0.00012 0.00012 0.00024 -3.13848 D108 0.00007 0.00000 -0.00006 0.00015 0.00009 0.00016 D109 3.14074 0.00000 -0.00002 0.00000 -0.00001 3.14073 D110 -0.00067 0.00000 -0.00002 0.00002 0.00000 -0.00067 D111 -0.00095 -0.00000 -0.00004 -0.00002 -0.00006 -0.00101 D112 3.14083 -0.00000 -0.00004 -0.00001 -0.00005 3.14078 D113 -3.14105 0.00000 -0.00000 0.00006 0.00006 -3.14099 D114 0.00055 0.00000 -0.00001 0.00002 0.00001 0.00056 D115 0.00036 0.00000 -0.00000 0.00004 0.00004 0.00040 D116 -3.14123 -0.00000 -0.00001 0.00001 -0.00000 -3.14123 D117 0.00016 -0.00000 -0.00001 -0.00001 -0.00002 0.00014 D118 -3.14074 -0.00000 -0.00004 -0.00005 -0.00009 -3.14082 D119 -3.14144 0.00000 -0.00000 0.00003 0.00002 -3.14142 D120 0.00085 -0.00000 -0.00003 -0.00001 -0.00004 0.00081 D121 3.13846 -0.00001 -0.00014 -0.00006 -0.00020 3.13826 D122 -0.00037 -0.00000 0.00004 -0.00009 -0.00004 -0.00042 D123 -0.00381 -0.00001 -0.00011 -0.00003 -0.00014 -0.00395 D124 3.14053 0.00000 0.00007 -0.00005 0.00002 3.14055 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.007449 0.000006 NO RMS Displacement 0.001191 0.000004 NO Predicted change in Energy=-1.395126D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964775 7.974798 6.694626 2 9 0 -1.994762 10.815252 2.800087 3 9 0 2.387217 9.360381 -0.035900 4 8 0 1.081050 8.426626 4.479617 5 7 0 1.111552 11.204076 5.090992 6 7 0 2.122273 10.931115 5.940971 7 7 0 2.690725 12.623773 4.554354 8 7 0 -0.489516 7.380840 6.490220 9 7 0 3.765520 4.212809 11.970586 10 6 0 3.042328 11.807307 5.579883 11 6 0 1.467455 12.210290 4.273281 12 6 0 -0.110639 10.433930 5.116276 13 6 0 -0.055313 9.193744 4.184237 14 6 0 -1.352828 8.342762 4.378805 15 6 0 -1.365920 7.118981 3.455700 16 6 0 -1.475993 7.893696 5.808112 17 6 0 -2.184145 7.275658 8.049805 18 6 0 -0.864618 7.031250 7.768753 19 6 0 2.980489 4.692875 11.260218 20 6 0 0.123057 6.437086 8.679134 21 6 0 -0.113796 6.363589 10.059423 22 6 0 0.817024 5.790092 10.909010 23 6 0 2.015279 5.282457 10.387276 24 6 0 2.267467 5.357283 9.011153 25 6 0 1.326868 5.930135 8.170295 26 6 0 0.069028 9.646805 2.734877 27 6 0 1.185477 9.289644 1.978371 28 6 0 1.300082 9.720119 0.665865 29 6 0 0.336264 10.505870 0.054422 30 6 0 -0.782267 10.869177 0.796832 31 6 0 -0.894952 10.438717 2.108406 32 1 0 3.999728 11.861990 6.080789 33 1 0 0.812749 12.607268 3.509949 34 1 0 0.898010 7.979937 5.329307 35 1 0 -2.211509 8.977150 4.142288 36 1 0 -2.734188 7.067402 8.956365 37 1 0 -1.026455 6.772986 10.479837 38 1 0 0.626474 5.740185 11.975592 39 1 0 3.194777 4.964291 8.608226 40 1 0 1.516616 5.981902 7.104041 41 1 0 1.958415 8.675680 2.423536 42 1 0 0.459874 10.823584 -0.974731 43 1 0 -1.569064 11.482034 0.371038 44 1 0 -0.941709 11.084465 4.839077 45 1 0 -0.251970 10.109514 6.148706 46 1 0 -0.484995 6.498957 3.637676 47 1 0 -2.260334 6.517099 3.635189 48 1 0 -1.365410 7.427426 2.407389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916964 0.000000 3 F 8.709973 5.418598 0.000000 4 O 4.634557 4.241106 4.792479 0.000000 5 N 5.442087 3.879254 5.595673 2.844106 0.000000 6 N 5.931767 5.179629 6.185498 3.080937 1.348529 7 N 7.627477 5.319961 5.640237 4.495852 2.190275 8 N 2.553718 5.260992 7.401649 2.757331 4.374744 9 N 9.342654 12.683500 13.135940 9.004291 10.161209 10 C 7.212216 5.838126 6.160652 4.060320 2.081057 11 C 6.591431 4.012901 5.247569 3.808936 1.344539 12 C 4.084680 3.009993 5.825521 2.419655 1.444823 13 C 4.031482 2.882121 4.878860 1.402512 2.495038 14 C 2.845487 3.002939 5.874785 2.437408 3.842850 15 C 3.712061 3.806270 5.594745 2.957364 5.049757 16 C 1.734634 4.225261 7.157376 2.930424 4.262425 17 C 1.713094 6.334362 9.519561 4.973175 5.920191 18 C 2.540609 6.346932 8.769942 4.068306 5.337427 19 C 8.183020 11.567647 12.236824 7.970277 9.162315 20 C 3.979641 7.629987 9.466990 4.744678 6.047817 21 C 4.695310 8.720854 10.823648 6.067785 7.043941 22 C 6.069265 9.945502 11.619102 6.954000 7.952817 23 C 6.759090 10.210665 11.198678 6.757146 7.995806 24 C 6.292379 9.302331 9.893851 5.600292 7.133638 25 C 4.977594 7.983529 8.957263 4.462510 6.110885 26 C 5.261100 2.372499 3.623982 2.357359 3.010519 27 C 6.418448 3.621687 2.346586 2.648006 3.654986 28 C 7.588222 4.075563 1.343036 4.033088 4.671126 29 C 7.835527 3.614979 2.350895 4.945737 5.143501 30 C 6.922769 2.342238 3.607705 4.795927 4.705158 31 C 5.602542 1.352695 4.066139 3.684527 3.675276 32 H 7.999460 6.913217 6.802361 4.783739 3.123157 33 H 6.772860 3.405487 5.059077 4.300002 2.134931 34 H 4.096978 4.775363 5.736620 0.977245 3.239979 35 H 2.843686 2.286286 6.225142 3.355267 4.111201 36 H 2.447857 7.245198 10.599404 6.036953 6.844187 37 H 4.419192 8.732474 11.354668 6.571054 7.296937 38 H 6.766031 10.808195 12.668148 7.975791 8.802677 39 H 7.117942 9.741640 9.731325 5.788007 7.459604 40 H 4.921597 7.363088 7.946749 3.613031 5.611376 41 H 6.555246 4.510784 2.588727 2.249281 3.771642 42 H 8.869207 4.502727 2.595577 5.990090 6.112483 43 H 7.364542 2.554622 4.507679 5.765331 5.435157 44 H 4.147997 2.310601 6.149765 3.359297 2.072112 45 H 3.494903 3.840395 6.765785 2.719359 2.043530 46 H 4.203850 4.648802 5.471061 2.622455 5.176798 47 H 3.461398 4.386576 6.569693 3.940076 5.954555 48 H 4.608469 3.468093 4.877313 3.358228 5.253585 6 7 8 9 10 6 N 0.000000 7 N 2.260737 0.000000 8 N 4.441573 6.430385 0.000000 9 N 9.175628 11.264989 7.627330 0.000000 10 C 1.320832 1.357185 5.735524 9.951908 0.000000 11 C 2.201423 1.321499 5.662874 11.335312 2.085624 12 C 2.431710 3.599834 3.369366 10.035364 3.470201 13 C 3.293396 4.409400 2.965251 10.001785 4.286481 14 C 4.606112 5.891366 2.475616 10.044358 5.723902 15 C 5.733797 6.925758 3.169379 10.357644 6.776813 16 C 4.710742 6.427058 1.304389 8.888109 5.981945 17 C 6.029493 8.036471 2.305458 7.755777 7.345227 18 C 5.241302 7.365401 1.377520 6.858366 6.547220 19 C 8.242970 10.389981 6.482204 1.162480 9.104129 20 C 5.629450 7.866500 2.461151 5.389675 6.853231 21 C 6.544001 8.795511 3.730304 4.829854 7.724083 22 C 7.267407 9.517962 4.874754 3.508332 8.340170 23 C 7.189465 9.400751 5.085691 2.591209 8.169426 24 C 6.365116 8.534874 4.248627 3.508879 7.346892 25 C 5.532843 7.729160 2.868178 4.830988 6.647870 26 C 4.017998 4.364187 4.421444 11.335373 4.647832 27 C 4.390241 4.474134 5.177443 11.501097 4.770473 28 C 5.474418 5.048310 6.526714 12.814272 5.615990 29 C 6.166209 5.502580 7.201890 13.905301 6.288660 30 C 5.907822 5.409182 6.683477 13.778330 6.195578 31 C 4.902516 4.859446 5.358664 12.559639 5.424608 32 H 2.100218 2.150303 6.356229 9.656839 1.081902 33 H 3.230203 2.148918 6.155767 12.278770 3.145726 34 H 3.253061 5.037815 1.905745 8.156007 4.394274 35 H 5.082805 6.123688 3.320580 10.941027 6.138344 36 H 6.899717 8.926401 3.349428 7.712356 8.199723 37 H 6.914176 9.119237 4.071220 5.633815 8.118431 38 H 8.099371 10.330522 5.833222 3.490918 9.140645 39 H 6.623255 8.680761 4.888729 3.492268 7.484716 40 H 5.119986 7.210678 2.521580 5.645398 6.211778 41 H 4.181649 4.545778 4.920051 10.692475 4.576514 42 H 7.113513 6.228014 8.275224 14.906739 7.113350 43 H 6.704747 6.078610 7.445106 14.691798 6.964396 44 H 3.259705 3.955390 4.080146 10.965221 4.116290 45 H 2.520955 4.186037 2.760203 9.208998 3.749461 46 H 5.634452 6.959803 2.985758 9.629680 6.662789 47 H 6.633809 7.915132 3.468869 10.540376 7.738628 48 H 6.076675 6.932800 4.175988 11.318788 6.976836 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.380281 1.552359 0.000000 14 C 4.787787 2.541630 1.563833 0.000000 15 C 5.883695 3.914349 2.559901 1.532949 0.000000 16 C 5.445418 2.965741 2.519013 1.503246 2.479141 17 C 7.207420 4.783273 4.811818 3.912293 4.669030 18 C 6.669283 4.379766 4.263814 3.667446 4.342974 19 C 10.373914 8.958952 8.918712 8.913650 9.256768 20 C 7.385718 5.359416 5.275896 4.929774 5.474148 21 C 8.376378 6.403311 6.521580 6.141803 6.763696 22 C 9.256074 7.482083 7.587384 7.339479 7.879278 23 C 9.256128 7.670766 7.619922 7.537329 7.927929 24 C 8.369656 6.826258 6.588843 6.593805 6.867906 25 C 7.392349 5.628288 5.333875 5.232297 5.558045 26 C 3.300566 2.514538 1.523604 2.534699 2.994754 27 C 3.725090 3.582702 2.532707 3.619622 3.661134 28 C 4.386617 4.722903 3.806982 4.766652 4.653672 29 C 4.688647 5.082053 4.350906 5.121754 5.092852 30 C 4.352646 4.392962 3.848383 4.420276 4.634026 31 C 3.661437 3.108448 2.562035 3.123682 3.613538 32 H 3.130623 4.456990 5.211507 6.628090 7.627411 33 H 1.081161 2.855929 3.586132 4.861137 5.905153 34 H 4.397197 2.661735 1.921806 2.470095 3.062193 35 H 4.899503 2.735784 2.167453 1.093491 2.153883 36 H 8.126154 5.741325 5.871193 4.948611 5.668521 37 H 8.620046 6.558126 6.814526 6.308193 7.040841 38 H 10.094310 8.344148 8.549685 8.270563 8.857723 39 H 8.618578 7.282613 6.929866 7.069850 7.210490 40 H 6.841668 5.140012 4.616508 4.608066 4.786685 41 H 4.019460 3.824039 2.724621 3.859824 3.813119 42 H 5.520851 6.130063 5.434772 6.172578 6.056924 43 H 4.997830 5.073737 4.697680 5.095487 5.347209 44 H 2.718765 1.091198 2.188456 2.810303 4.221226 45 H 3.299530 1.091390 2.176337 2.732370 4.175697 46 H 6.069216 4.220239 2.783026 2.168415 1.092508 47 H 6.834910 4.707056 3.511125 2.170156 1.092912 48 H 5.863657 4.236932 2.827265 2.173587 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430769 0.000000 18 C 2.227488 1.371086 0.000000 19 C 7.735047 6.606888 5.695891 0.000000 20 C 3.594641 2.534254 1.468785 4.227195 0.000000 21 C 4.719158 3.026017 2.501334 3.715884 1.402390 22 C 5.975135 4.403291 3.772215 2.451084 2.423332 23 C 6.322680 5.203055 4.267170 1.428729 2.798467 24 C 5.541331 4.941781 3.762403 2.451149 2.423778 25 C 4.158306 3.761936 2.485216 3.716571 1.401812 26 C 3.860732 6.240800 5.749150 10.281024 6.755695 27 C 4.868163 7.229993 6.544597 10.512137 7.359759 28 C 6.122510 8.522781 7.897276 11.846403 8.739347 29 C 6.573636 8.984035 8.545525 12.897779 9.538665 30 C 5.869214 8.214880 7.958903 12.719571 9.088110 31 C 4.527976 6.853261 6.606911 11.479957 7.760404 32 H 6.767957 7.946807 7.060250 8.902895 7.156086 33 H 5.721684 7.616937 7.214080 11.287311 8.078819 34 H 2.423342 4.170947 3.155592 7.093462 3.768592 35 H 2.118921 4.261985 4.330346 9.796774 5.699571 36 H 3.489600 1.080633 2.215180 6.603306 2.939049 37 H 4.825255 2.738244 2.728162 4.581644 2.162577 38 H 6.862637 5.066464 4.646256 2.673950 3.406719 39 H 6.183700 5.881076 4.632032 2.674443 3.407288 40 H 3.780224 4.032853 2.685749 4.591113 2.151770 41 H 4.884877 7.125712 6.264584 9.746503 6.892921 42 H 7.637983 10.050914 9.622089 13.915210 10.609049 43 H 6.515106 8.776981 8.662096 13.614895 9.866065 44 H 3.377202 5.134143 5.001749 9.872543 6.121920 45 H 2.554229 3.921507 3.532081 8.118887 4.475539 46 H 2.763724 4.791374 4.182493 8.565901 5.078372 47 H 2.689202 4.479961 4.393032 9.430540 5.579278 48 H 3.434321 5.703527 5.399257 10.234119 6.521587 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410248 1.402039 0.000000 24 C 2.789612 2.427544 1.401040 0.000000 25 C 2.414995 2.789286 2.410062 1.385614 0.000000 26 C 8.028817 9.069189 9.021897 7.913581 6.703697 27 C 8.692140 9.598903 9.351780 8.129833 7.046007 28 C 10.074933 10.981825 10.710284 9.466467 8.407209 29 C 10.837947 11.844483 11.699188 10.510020 9.369420 30 C 10.321955 11.428516 11.446148 10.351662 9.121981 31 C 8.968586 10.099070 10.178219 9.136179 7.874661 32 H 7.936185 8.385062 8.110125 7.341592 6.833529 33 H 9.096023 10.060816 10.119119 9.216384 8.158876 34 H 5.100032 5.994586 5.840183 4.723316 3.529422 35 H 6.800264 8.069565 8.397402 7.541254 6.166786 36 H 2.928915 4.249171 5.271714 5.286214 4.289925 37 H 1.085035 2.132765 3.388568 3.874425 3.403309 38 H 2.146703 1.084618 2.158945 3.409893 3.873876 39 H 3.874360 3.410171 2.158116 1.084757 2.147958 40 H 3.396794 3.873501 3.393747 2.142662 1.084242 41 H 8.242972 9.035080 8.656694 7.382680 6.400165 42 H 11.915251 12.910728 12.736506 11.526739 10.408123 43 H 11.053555 12.212309 12.312891 11.264241 10.001921 44 H 7.086898 8.244247 8.555091 7.778537 6.542979 45 H 5.417080 6.516184 6.812223 6.093018 4.903750 46 H 6.433891 7.420919 7.299886 6.144405 4.914371 47 H 6.775099 7.931403 8.086772 7.123703 5.812033 48 H 7.826360 8.928687 8.927964 7.816200 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395108 0.000000 28 C 2.408668 1.386043 0.000000 29 C 2.827410 2.429393 1.385718 0.000000 30 C 2.444364 2.786212 2.381946 1.390783 0.000000 31 C 1.396011 2.380224 2.723138 2.395674 1.384998 32 H 5.617167 5.600607 6.418496 7.181722 7.195370 33 H 3.149317 3.673049 4.081903 4.072294 3.595280 34 H 3.193231 3.609258 4.993755 5.875399 5.631551 35 H 2.762262 4.039765 4.996878 5.053591 4.100557 36 H 7.295084 8.306295 9.593989 10.024736 9.210942 37 H 8.333266 9.137895 10.507731 11.157092 10.516605 38 H 10.048046 10.623350 12.008478 12.841739 12.379652 39 H 8.135876 8.167064 9.449279 10.585262 10.568938 40 H 5.883588 6.109280 7.447903 8.459116 8.303686 41 H 2.147045 1.082846 2.147944 3.404948 3.868971 42 H 3.911363 3.405919 2.148288 1.084148 2.164123 43 H 3.411620 3.870090 3.379833 2.164121 1.084409 44 H 2.741553 3.991234 4.929784 4.986072 4.051113 45 H 3.459966 4.486662 5.711570 6.135423 5.431468 46 H 3.321285 3.651260 4.732235 5.437787 5.220880 47 H 4.003942 4.722887 5.634961 5.956048 5.401994 48 H 2.662801 3.187309 3.923544 4.231899 3.844425 31 32 33 34 35 31 C 0.000000 32 H 6.462463 0.000000 33 H 3.095671 4.161910 0.000000 34 H 4.431085 5.025506 4.972879 0.000000 35 H 2.829518 7.117552 4.766943 3.474558 0.000000 36 H 7.851312 8.752293 8.540160 5.213553 5.205350 37 H 9.139788 8.397149 9.273665 5.629232 6.813752 38 H 11.034142 9.143525 10.902231 7.018784 8.938274 39 H 9.430954 7.390138 9.491133 5.012043 8.079330 40 H 7.115843 6.464389 7.570231 2.743082 5.625158 41 H 3.368874 5.262606 4.236771 3.170493 4.520316 42 H 3.389603 7.961734 4.839256 6.929588 6.060486 43 H 2.135740 7.984802 4.097798 6.552524 4.572691 44 H 2.806375 5.154046 2.676497 3.641838 2.557085 45 H 4.104366 4.599209 3.786217 2.555184 3.024525 46 H 4.245991 7.405651 6.245952 2.639626 3.062176 47 H 4.424299 8.587037 6.822733 3.871056 2.512247 48 H 3.062449 7.870447 5.726324 3.737104 2.475359 36 37 38 39 40 36 H 0.000000 37 H 2.307379 0.000000 38 H 4.708639 2.456855 0.000000 39 H 6.300548 4.959144 4.305502 0.000000 40 H 4.762221 4.299887 4.958103 2.472717 0.000000 41 H 8.202740 8.799641 10.081318 7.318019 5.418372 42 H 11.087723 12.240247 13.913287 11.560453 9.477613 43 H 9.723905 11.165007 13.132208 11.533709 9.225302 44 H 6.025100 7.100296 9.052644 8.292981 6.099965 45 H 4.826883 5.521861 7.335892 6.663530 4.591050 46 H 5.802625 6.869020 8.445824 6.371993 4.036023 47 H 5.370501 6.959680 8.859999 7.543245 5.156037 48 H 6.700169 8.106023 9.917908 8.081629 5.696855 41 42 43 44 45 41 H 0.000000 42 H 4.290377 0.000000 43 H 4.952927 2.522150 0.000000 44 H 4.477477 5.986055 4.529350 0.000000 45 H 4.562737 7.194440 6.082762 1.772398 0.000000 46 H 3.490346 6.392924 6.056170 4.762230 4.404054 47 H 4.891362 6.869986 5.981899 4.903973 4.822524 48 H 3.550524 5.128771 4.541812 4.412094 4.736116 46 47 48 46 H 0.000000 47 H 1.775434 0.000000 48 H 1.775047 1.771179 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303100 0.0724291 0.0656491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9273534385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.002590 0.000467 -0.000197 Rot= 1.000000 -0.000007 -0.000030 0.000061 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1330 708. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143200 A.U. after 7 cycles NFock= 7 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 0.000004954 -0.000007022 0.000011899 2 9 0.000012646 -0.000007786 -0.000002176 3 9 0.000008031 -0.000001135 -0.000007223 4 8 0.000026916 0.000005162 -0.000045192 5 7 0.000003513 0.000025653 -0.000006628 6 7 0.000002025 -0.000000098 0.000024484 7 7 -0.000002225 0.000023442 0.000003333 8 7 -0.000002210 0.000003315 -0.000012384 9 7 -0.000001839 0.000003270 -0.000003764 10 6 -0.000011383 -0.000026094 -0.000014686 11 6 0.000007135 -0.000024714 -0.000005074 12 6 0.000001049 -0.000012943 -0.000004667 13 6 0.000008708 0.000029296 -0.000018149 14 6 -0.000011420 -0.000026324 -0.000009472 15 6 0.000005178 0.000003357 0.000004720 16 6 -0.000009501 0.000005529 0.000009435 17 6 -0.000002173 0.000020139 -0.000015122 18 6 0.000005658 -0.000012788 0.000018363 19 6 0.000001069 -0.000009704 0.000003576 20 6 0.000002535 0.000003336 -0.000013738 21 6 -0.000004915 -0.000003920 -0.000006547 22 6 0.000003173 -0.000000028 -0.000001285 23 6 -0.000002962 0.000002290 -0.000000878 24 6 -0.000000536 0.000000141 -0.000002786 25 6 -0.000001232 0.000008363 0.000005987 26 6 -0.000005429 0.000005343 0.000007669 27 6 0.000007332 0.000001128 -0.000004205 28 6 -0.000013660 0.000002718 0.000011358 29 6 0.000005673 0.000000405 -0.000001940 30 6 0.000000630 0.000001172 0.000000090 31 6 -0.000015354 0.000012374 0.000005938 32 1 -0.000000312 0.000000539 -0.000000710 33 1 -0.000003128 0.000000777 0.000001388 34 1 -0.000007093 -0.000030065 0.000060310 35 1 -0.000001769 0.000003426 0.000004472 36 1 -0.000003120 0.000001179 -0.000001087 37 1 0.000000893 -0.000006558 0.000004159 38 1 -0.000001502 -0.000001223 -0.000000862 39 1 -0.000001054 -0.000000791 -0.000001691 40 1 0.000001532 -0.000005774 -0.000000501 41 1 -0.000002003 -0.000000430 -0.000001499 42 1 -0.000001064 0.000000948 0.000000829 43 1 0.000000834 0.000001177 -0.000001057 44 1 0.000000493 0.000002791 0.000003162 45 1 0.000001454 0.000002345 0.000003010 46 1 -0.000001766 0.000002189 -0.000001466 47 1 -0.000001952 0.000001093 -0.000001738 48 1 -0.000001825 0.000004500 0.000002349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060310 RMS 0.000010967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067563 RMS 0.000006502 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.22D-07 DEPred=-1.40D-07 R= 8.74D-01 Trust test= 8.74D-01 RLast= 6.18D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00169 0.00320 0.00339 0.00649 0.00799 Eigenvalues --- 0.00957 0.01081 0.01307 0.01589 0.01625 Eigenvalues --- 0.01803 0.01884 0.02065 0.02071 0.02080 Eigenvalues --- 0.02140 0.02148 0.02178 0.02182 0.02184 Eigenvalues --- 0.02186 0.02212 0.02216 0.02218 0.02236 Eigenvalues --- 0.02244 0.02255 0.02261 0.02268 0.02275 Eigenvalues --- 0.02374 0.02482 0.02515 0.03125 0.03243 Eigenvalues --- 0.04390 0.04672 0.04840 0.05175 0.05465 Eigenvalues --- 0.05558 0.05624 0.05942 0.06161 0.06594 Eigenvalues --- 0.06990 0.08359 0.08572 0.09586 0.12723 Eigenvalues --- 0.15352 0.15696 0.15858 0.15987 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16019 0.16034 0.16205 0.16747 0.18316 Eigenvalues --- 0.18945 0.19384 0.20742 0.22031 0.22336 Eigenvalues --- 0.22474 0.22883 0.23303 0.23400 0.23854 Eigenvalues --- 0.23943 0.24592 0.24816 0.24969 0.25004 Eigenvalues --- 0.25025 0.25054 0.25312 0.25835 0.26710 Eigenvalues --- 0.27712 0.28295 0.29313 0.30117 0.30756 Eigenvalues --- 0.31288 0.33448 0.34166 0.34469 0.34523 Eigenvalues --- 0.34568 0.34641 0.34731 0.34799 0.35325 Eigenvalues --- 0.35419 0.35451 0.35476 0.35485 0.35499 Eigenvalues --- 0.35661 0.35830 0.35928 0.36016 0.36445 Eigenvalues --- 0.39453 0.40288 0.41019 0.41737 0.42454 Eigenvalues --- 0.43058 0.43361 0.45517 0.46520 0.46669 Eigenvalues --- 0.46867 0.46995 0.47042 0.47517 0.47726 Eigenvalues --- 0.47865 0.48121 0.49944 0.51277 0.52489 Eigenvalues --- 0.53411 0.54338 0.55498 0.57516 0.59797 Eigenvalues --- 0.63134 0.67627 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.34909239D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11562 0.15840 -0.21393 -0.13570 0.01837 RFO-DIIS coefs: -0.10361 0.06505 0.04449 0.01455 0.03677 Iteration 1 RMS(Cart)= 0.00064313 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27798 -0.00000 0.00006 -0.00002 0.00003 3.27802 R2 3.23728 -0.00001 0.00003 -0.00007 -0.00004 3.23724 R3 2.55622 -0.00001 -0.00001 -0.00002 -0.00003 2.55619 R4 2.53797 0.00001 0.00002 0.00001 0.00003 2.53800 R5 2.65036 0.00003 -0.00001 0.00008 0.00006 2.65043 R6 1.84673 0.00007 -0.00007 0.00015 0.00008 1.84681 R7 2.54835 0.00000 0.00002 0.00000 0.00002 2.54837 R8 2.54081 -0.00001 -0.00003 -0.00001 -0.00003 2.54078 R9 2.73032 -0.00001 -0.00001 0.00003 0.00002 2.73034 R10 2.49601 -0.00001 -0.00001 -0.00000 -0.00001 2.49600 R11 2.56471 0.00001 0.00001 0.00002 0.00002 2.56473 R12 2.49727 -0.00000 0.00001 0.00000 0.00001 2.49728 R13 2.46494 -0.00001 -0.00004 0.00001 -0.00004 2.46490 R14 2.60313 0.00000 0.00002 -0.00000 0.00002 2.60315 R15 2.19677 -0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00001 -0.00000 0.00001 2.04310 R18 2.93353 -0.00001 -0.00008 0.00006 -0.00002 2.93351 R19 2.06207 0.00000 0.00001 -0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00001 -0.00001 0.00000 2.06243 R21 2.95522 0.00002 -0.00005 0.00015 0.00009 2.95531 R22 2.87919 -0.00000 -0.00010 0.00008 -0.00003 2.87917 R23 2.89685 -0.00001 -0.00002 -0.00003 -0.00004 2.89681 R24 2.84072 -0.00000 -0.00004 0.00002 -0.00002 2.84070 R25 2.06640 0.00000 0.00000 -0.00002 -0.00001 2.06639 R26 2.06454 -0.00000 -0.00001 0.00000 -0.00001 2.06453 R27 2.06530 0.00000 0.00002 -0.00001 0.00001 2.06531 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00001 2.06499 R29 2.59098 0.00000 -0.00001 0.00002 0.00001 2.59099 R30 2.04210 0.00000 -0.00001 0.00001 0.00000 2.04210 R31 2.77560 -0.00001 0.00002 -0.00004 -0.00002 2.77558 R32 2.69991 0.00000 0.00001 -0.00001 0.00000 2.69991 R33 2.65013 0.00000 -0.00003 0.00002 -0.00001 2.65013 R34 2.64904 -0.00000 -0.00002 0.00002 -0.00000 2.64904 R35 2.61652 -0.00000 0.00002 -0.00002 0.00000 2.61652 R36 2.05042 -0.00000 -0.00000 -0.00000 -0.00001 2.05041 R37 2.64947 -0.00000 -0.00004 0.00002 -0.00002 2.64945 R38 2.04963 -0.00000 -0.00001 0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 -0.00002 0.00002 -0.00000 2.64758 R40 2.61843 -0.00000 0.00002 -0.00002 -0.00000 2.61843 R41 2.04989 -0.00000 -0.00001 0.00001 -0.00001 2.04989 R42 2.04892 0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63637 0.00000 -0.00000 0.00002 0.00001 2.63639 R44 2.63808 0.00000 -0.00003 0.00004 0.00001 2.63809 R45 2.61924 -0.00000 -0.00003 0.00001 -0.00002 2.61922 R46 2.04628 -0.00000 0.00000 -0.00001 -0.00000 2.04628 R47 2.61863 -0.00000 0.00001 -0.00001 -0.00000 2.61863 R48 2.62820 0.00000 -0.00000 -0.00000 -0.00001 2.62819 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00002 0.00000 0.00002 2.61729 R51 2.04924 0.00000 -0.00000 0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 -0.00003 0.00001 -0.00002 1.56489 A2 1.85602 0.00001 -0.00002 0.00007 0.00006 1.85607 A3 1.91391 0.00001 -0.00000 0.00002 0.00002 1.91392 A4 2.11190 -0.00000 -0.00003 0.00001 -0.00002 2.11189 A5 2.25682 -0.00001 0.00002 -0.00003 -0.00000 2.25682 A6 1.78800 -0.00002 0.00000 -0.00003 -0.00003 1.78797 A7 1.78472 -0.00001 -0.00000 -0.00002 -0.00003 1.78470 A8 1.95973 -0.00000 0.00004 -0.00004 0.00000 1.95973 A9 2.00996 0.00001 -0.00001 0.00003 0.00002 2.00999 A10 2.12160 -0.00000 0.00002 -0.00001 0.00001 2.12161 A11 2.15160 -0.00001 -0.00001 -0.00002 -0.00003 2.15156 A12 1.92819 0.00000 0.00001 0.00000 0.00001 1.92820 A13 2.14585 -0.00000 -0.00000 -0.00002 -0.00003 2.14582 A14 2.20909 0.00000 -0.00000 0.00002 0.00001 2.20911 A15 1.96621 -0.00001 -0.00001 0.00004 0.00003 1.96624 A16 1.89867 -0.00000 -0.00006 0.00001 -0.00005 1.89862 A17 1.85933 0.00000 0.00000 -0.00001 -0.00001 1.85932 A18 1.92933 0.00000 -0.00004 0.00001 -0.00002 1.92931 A19 1.91251 0.00001 0.00007 -0.00000 0.00007 1.91258 A20 1.89536 -0.00000 0.00004 -0.00005 -0.00001 1.89535 A21 1.91707 0.00000 0.00000 0.00001 0.00001 1.91708 A22 1.92667 -0.00000 -0.00007 -0.00001 -0.00007 1.92660 A23 1.87221 0.00001 -0.00002 0.00007 0.00005 1.87226 A24 1.90759 -0.00000 0.00001 -0.00002 -0.00001 1.90758 A25 1.91398 -0.00001 0.00003 -0.00004 -0.00001 1.91398 A26 1.92611 0.00000 0.00004 -0.00001 0.00003 1.92614 A27 1.94613 -0.00000 -0.00002 0.00000 -0.00002 1.94611 A28 1.92713 -0.00001 -0.00016 0.00008 -0.00008 1.92704 A29 1.88486 0.00000 0.00007 -0.00004 0.00003 1.88490 A30 1.91068 0.00001 0.00005 0.00006 0.00011 1.91079 A31 1.90307 -0.00000 0.00000 -0.00000 0.00000 1.90307 A32 1.89086 -0.00000 0.00006 -0.00011 -0.00005 1.89081 A33 1.92397 0.00000 0.00005 0.00002 0.00006 1.92403 A34 1.92595 0.00000 -0.00002 0.00001 -0.00001 1.92595 A35 1.93088 -0.00001 -0.00003 -0.00005 -0.00007 1.93080 A36 1.89651 0.00000 -0.00001 0.00003 0.00001 1.89652 A37 1.89611 0.00000 0.00001 0.00001 0.00002 1.89613 A38 1.88955 0.00000 -0.00000 -0.00001 -0.00001 1.88953 A39 1.98255 0.00000 -0.00000 0.00002 0.00001 1.98256 A40 2.14395 0.00001 -0.00005 0.00005 -0.00000 2.14394 A41 2.15640 -0.00001 0.00006 -0.00007 -0.00001 2.15639 A42 1.92745 0.00001 0.00004 -0.00001 0.00003 1.92748 A43 2.10639 -0.00001 0.00001 -0.00004 -0.00003 2.10636 A44 2.24910 0.00000 -0.00005 0.00004 -0.00001 2.24909 A45 1.99005 -0.00001 -0.00005 0.00002 -0.00003 1.99002 A46 2.08844 -0.00000 0.00003 -0.00005 -0.00002 2.08842 A47 2.20460 0.00001 0.00002 0.00003 0.00005 2.20465 A48 2.11493 -0.00000 0.00005 -0.00003 0.00002 2.11495 A49 2.09298 0.00000 -0.00001 0.00001 0.00000 2.09298 A50 2.07527 -0.00000 -0.00004 0.00002 -0.00002 2.07525 A51 2.10842 0.00000 0.00002 -0.00001 0.00001 2.10842 A52 2.09861 0.00001 -0.00001 0.00006 0.00004 2.09865 A53 2.07601 -0.00001 -0.00001 -0.00004 -0.00005 2.07596 A54 2.09000 0.00000 0.00002 -0.00001 0.00001 2.09000 A55 2.09942 -0.00000 0.00001 -0.00002 -0.00002 2.09940 A56 2.09373 0.00000 -0.00002 0.00003 0.00001 2.09374 A57 2.09373 -0.00000 0.00002 -0.00002 0.00001 2.09374 A58 2.09504 0.00000 0.00001 -0.00001 0.00000 2.09505 A59 2.09440 -0.00000 -0.00003 0.00003 -0.00001 2.09440 A60 2.08972 0.00000 0.00002 -0.00002 -0.00000 2.08972 A61 2.09366 0.00000 -0.00003 0.00003 0.00001 2.09367 A62 2.09980 -0.00000 0.00001 -0.00001 -0.00000 2.09979 A63 2.10852 0.00000 0.00002 0.00000 0.00002 2.10854 A64 2.08287 0.00000 -0.00006 0.00005 -0.00001 2.08286 A65 2.09176 -0.00001 0.00004 -0.00006 -0.00001 2.09175 A66 2.10019 0.00001 0.00003 -0.00002 0.00001 2.10020 A67 2.14031 -0.00001 -0.00005 0.00005 -0.00000 2.14031 A68 2.04259 0.00000 0.00002 -0.00002 -0.00001 2.04258 A69 2.09456 -0.00000 -0.00002 0.00001 -0.00000 2.09456 A70 2.08686 0.00000 0.00005 -0.00002 0.00003 2.08688 A71 2.10177 0.00000 -0.00003 0.00001 -0.00002 2.10174 A72 2.06979 0.00000 -0.00002 0.00001 -0.00000 2.06978 A73 2.07640 -0.00000 -0.00000 -0.00001 -0.00002 2.07638 A74 2.13700 0.00000 0.00002 -0.00000 0.00002 2.13702 A75 2.06232 0.00000 -0.00001 0.00001 -0.00001 2.06231 A76 2.10103 0.00000 0.00001 0.00000 0.00001 2.10104 A77 2.11984 -0.00000 0.00000 -0.00001 -0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11947 -0.00000 0.00001 -0.00002 -0.00001 2.11946 A80 2.08111 0.00000 -0.00001 0.00002 0.00001 2.08112 A81 2.08274 -0.00001 -0.00001 0.00000 -0.00001 2.08273 A82 2.05315 0.00001 0.00002 -0.00001 0.00000 2.05315 A83 2.14730 -0.00000 -0.00001 0.00001 0.00000 2.14730 A84 3.14142 0.00000 -0.00005 0.00005 -0.00001 3.14141 A85 3.14206 -0.00001 -0.00004 -0.00021 -0.00025 3.14181 D1 0.00084 0.00000 -0.00006 0.00003 -0.00003 0.00081 D2 3.11746 0.00000 0.00016 -0.00006 0.00009 3.11756 D3 0.00678 -0.00000 0.00009 -0.00011 -0.00002 0.00675 D4 -3.11282 -0.00000 -0.00012 0.00008 -0.00004 -3.11286 D5 1.27973 -0.00000 0.00038 -0.00033 0.00005 1.27978 D6 -0.82499 -0.00000 0.00042 -0.00031 0.00011 -0.82489 D7 -2.92426 -0.00001 0.00041 -0.00033 0.00008 -2.92418 D8 0.00244 -0.00000 0.00002 -0.00008 -0.00006 0.00238 D9 3.11148 -0.00001 -0.00021 -0.00003 -0.00024 3.11124 D10 -0.00322 -0.00000 -0.00008 -0.00007 -0.00015 -0.00337 D11 -3.13415 0.00000 0.00005 0.00008 0.00013 -3.13402 D12 -3.10875 -0.00000 0.00017 -0.00012 0.00004 -3.10870 D13 0.04350 0.00000 0.00030 0.00002 0.00033 0.04383 D14 -1.56018 -0.00001 0.00018 -0.00007 0.00011 -1.56008 D15 2.57746 -0.00000 0.00028 -0.00012 0.00016 2.57762 D16 0.53730 0.00000 0.00026 -0.00006 0.00020 0.53750 D17 1.54179 -0.00001 -0.00010 -0.00001 -0.00011 1.54168 D18 -0.60375 -0.00000 -0.00000 -0.00005 -0.00006 -0.60381 D19 -2.64391 -0.00000 -0.00002 0.00000 -0.00002 -2.64393 D20 -0.00097 0.00001 0.00005 0.00021 0.00026 -0.00071 D21 3.13320 -0.00000 -0.00004 -0.00003 -0.00007 3.13313 D22 -0.00087 -0.00001 -0.00010 -0.00025 -0.00035 -0.00122 D23 -3.13490 -0.00000 -0.00001 -0.00000 -0.00001 -3.13491 D24 0.00241 0.00001 0.00011 0.00018 0.00028 0.00269 D25 3.13286 0.00000 -0.00003 0.00002 -0.00001 3.13285 D26 -0.00828 0.00000 0.00002 0.00006 0.00008 -0.00820 D27 -3.12469 -0.00000 -0.00020 0.00015 -0.00005 -3.12474 D28 0.01382 -0.00000 0.00005 -0.00015 -0.00010 0.01372 D29 3.14149 -0.00000 0.00005 -0.00011 -0.00006 3.14143 D30 0.92723 0.00001 0.00041 0.00005 0.00047 0.92770 D31 3.04345 0.00000 0.00034 0.00004 0.00037 3.04382 D32 -1.12615 0.00000 0.00041 -0.00001 0.00040 -1.12575 D33 3.05553 0.00000 0.00030 0.00010 0.00040 3.05592 D34 -1.11144 -0.00000 0.00022 0.00008 0.00030 -1.11113 D35 1.00215 -0.00000 0.00030 0.00003 0.00033 1.00248 D36 -1.13934 0.00000 0.00037 0.00004 0.00042 -1.13892 D37 0.97688 0.00000 0.00030 0.00003 0.00033 0.97720 D38 3.09046 -0.00000 0.00037 -0.00002 0.00035 3.09082 D39 -1.05436 -0.00000 0.00010 -0.00003 0.00007 -1.05429 D40 1.07385 0.00000 0.00004 0.00010 0.00014 1.07400 D41 3.13835 -0.00000 0.00007 -0.00001 0.00006 3.13840 D42 3.11844 -0.00001 0.00014 -0.00003 0.00011 3.11855 D43 -1.03653 0.00000 0.00008 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-1.10106 D62 0.98945 -0.00000 0.00021 -0.00010 0.00011 0.98956 D63 2.36394 0.00000 -0.00079 0.00014 -0.00064 2.36329 D64 -0.80512 0.00000 -0.00055 0.00005 -0.00050 -0.80562 D65 -1.77027 -0.00000 -0.00089 0.00024 -0.00064 -1.77091 D66 1.34386 0.00000 -0.00065 0.00015 -0.00050 1.34335 D67 0.30312 0.00000 -0.00082 0.00021 -0.00061 0.30251 D68 -2.86594 0.00000 -0.00058 0.00011 -0.00047 -2.86641 D69 -0.01292 0.00000 -0.00010 0.00017 0.00007 -0.01285 D70 -3.13949 0.00000 -0.00010 0.00013 0.00003 -3.13946 D71 3.10438 0.00000 0.00013 -0.00004 0.00009 3.10447 D72 -0.02220 -0.00000 0.00013 -0.00008 0.00005 -0.02215 D73 2.87205 0.00001 0.00066 0.00051 0.00118 2.87323 D74 -0.27059 0.00001 0.00068 0.00049 0.00117 -0.26943 D75 -0.28533 0.00001 0.00067 0.00056 0.00122 -0.28411 D76 2.85521 0.00001 0.00068 0.00053 0.00121 2.85642 D77 3.13054 0.00000 0.00003 0.00006 0.00009 3.13063 D78 -0.02946 0.00000 0.00002 0.00013 0.00015 -0.02931 D79 -0.01001 0.00000 0.00002 0.00008 0.00010 -0.00991 D80 3.11317 0.00000 0.00001 0.00015 0.00016 3.11333 D81 -3.13368 -0.00000 -0.00001 -0.00007 -0.00008 -3.13375 D82 -0.00064 -0.00000 0.00004 -0.00013 -0.00009 -0.00074 D83 0.00689 -0.00000 0.00000 -0.00009 -0.00009 0.00680 D84 3.13992 -0.00000 0.00005 -0.00015 -0.00010 3.13982 D85 0.00630 -0.00000 -0.00003 -0.00001 -0.00004 0.00626 D86 3.13856 0.00000 -0.00003 0.00003 0.00000 3.13856 D87 -3.11712 -0.00000 -0.00002 -0.00008 -0.00010 -3.11723 D88 0.01514 -0.00000 -0.00002 -0.00004 -0.00006 0.01507 D89 3.13874 -0.00000 0.00001 -0.00001 -0.00000 3.13874 D90 0.00064 -0.00000 0.00002 -0.00005 -0.00003 0.00061 D91 0.00645 -0.00000 0.00001 -0.00005 -0.00004 0.00641 D92 -3.13165 -0.00000 0.00002 -0.00009 -0.00007 -3.13172 D93 3.14137 0.00000 0.00001 -0.00000 0.00001 3.14139 D94 0.00352 0.00000 -0.00001 0.00003 0.00002 0.00353 D95 -0.00371 0.00000 0.00000 0.00004 0.00004 -0.00368 D96 -3.14157 0.00000 -0.00003 0.00007 0.00004 -3.14153 D97 -0.00011 0.00000 -0.00001 0.00003 0.00002 -0.00009 D98 -3.13310 0.00000 -0.00006 0.00009 0.00004 -3.13307 D99 3.13773 0.00000 0.00001 0.00000 0.00002 3.13775 D100 0.00474 0.00000 -0.00003 0.00006 0.00003 0.00477 D101 -3.12683 0.00000 0.00000 0.00003 0.00004 -3.12680 D102 0.01490 0.00000 0.00001 0.00007 0.00007 0.01497 D103 0.00037 -0.00000 -0.00007 0.00008 0.00001 0.00038 D104 -3.14108 0.00000 -0.00007 0.00011 0.00005 -3.14103 D105 -0.01163 -0.00000 -0.00010 0.00009 -0.00001 -0.01164 D106 3.12701 -0.00000 0.00005 -0.00008 -0.00003 3.12697 D107 -3.13848 -0.00000 -0.00003 0.00004 0.00001 -3.13846 D108 0.00016 -0.00000 0.00012 -0.00013 -0.00001 0.00015 D109 3.14073 0.00000 0.00000 -0.00002 -0.00001 3.14071 D110 -0.00067 0.00000 -0.00003 0.00003 0.00000 -0.00067 D111 -0.00101 -0.00000 -0.00000 -0.00005 -0.00005 -0.00106 D112 3.14078 -0.00000 -0.00004 -0.00000 -0.00004 3.14075 D113 -3.14099 -0.00000 0.00005 -0.00005 -0.00000 -3.14100 D114 0.00056 0.00000 -0.00000 0.00003 0.00002 0.00058 D115 0.00040 -0.00000 0.00008 -0.00010 -0.00002 0.00038 D116 -3.14123 0.00000 0.00003 -0.00002 0.00001 -3.14122 D117 0.00014 0.00000 -0.00003 0.00005 0.00002 0.00016 D118 -3.14082 0.00000 -0.00003 0.00005 0.00001 -3.14081 D119 -3.14142 -0.00000 0.00002 -0.00003 -0.00001 -3.14142 D120 0.00081 0.00000 0.00002 -0.00003 -0.00001 0.00079 D121 3.13826 0.00000 0.00007 -0.00010 -0.00003 3.13824 D122 -0.00042 -0.00000 -0.00007 0.00007 -0.00001 -0.00043 D123 -0.00395 0.00000 0.00008 -0.00010 -0.00002 -0.00397 D124 3.14055 -0.00000 -0.00007 0.00007 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000068 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003485 0.000006 NO RMS Displacement 0.000643 0.000004 NO Predicted change in Energy=-4.579299D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.975928 6.695067 2 9 0 -1.994661 10.815098 2.800122 3 9 0 2.387442 9.360457 -0.035773 4 8 0 1.081148 8.426480 4.479745 5 7 0 1.111443 11.204322 5.090668 6 7 0 2.122534 10.931543 5.940284 7 7 0 2.690117 12.624356 4.553467 8 7 0 -0.489548 7.380708 6.490338 9 7 0 3.765312 4.212136 11.970458 10 6 0 3.042329 11.807805 5.578735 11 6 0 1.466867 12.210536 4.272778 12 6 0 -0.110540 10.433843 5.116322 13 6 0 -0.055197 9.193660 4.184297 14 6 0 -1.352736 8.342632 4.378907 15 6 0 -1.365731 7.118780 3.455933 16 6 0 -1.475893 7.893858 5.808295 17 6 0 -2.183952 7.276719 8.050236 18 6 0 -0.864600 7.031539 7.769010 19 6 0 2.980227 4.692167 11.260126 20 6 0 0.122954 6.437056 8.679298 21 6 0 -0.114244 6.362649 10.059474 22 6 0 0.816529 5.788942 10.908975 23 6 0 2.015065 5.281963 10.387271 24 6 0 2.267570 5.357623 9.011252 25 6 0 1.327020 5.930690 8.170487 26 6 0 0.069153 9.646719 2.734951 27 6 0 1.185639 9.289613 1.978459 28 6 0 1.300258 9.720130 0.665979 29 6 0 0.336442 10.505870 0.054518 30 6 0 -0.782129 10.869108 0.796895 31 6 0 -0.894840 10.438609 2.108464 32 1 0 3.999905 11.862705 6.079281 33 1 0 0.811737 12.607436 3.509765 34 1 0 0.898066 7.979717 5.329437 35 1 0 -2.211446 8.976941 4.142311 36 1 0 -2.733936 7.068993 8.956954 37 1 0 -1.027158 6.771430 10.479926 38 1 0 0.625687 5.738341 11.975469 39 1 0 3.195078 4.965106 8.608327 40 1 0 1.517009 5.983068 7.104307 41 1 0 1.958584 8.675635 2.423589 42 1 0 0.460068 10.823610 -0.974624 43 1 0 -1.568930 11.481944 0.371079 44 1 0 -0.941824 11.084186 4.839307 45 1 0 -0.251518 10.109484 6.148819 46 1 0 -0.484863 6.498722 3.638024 47 1 0 -2.260208 6.516957 3.635340 48 1 0 -1.365105 7.427198 2.407616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916507 0.000000 3 F 8.710012 5.418590 0.000000 4 O 4.634418 4.241136 4.792559 0.000000 5 N 5.441493 3.878914 5.595392 2.844389 0.000000 6 N 5.931540 5.179332 6.184800 3.081072 1.348541 7 N 7.626854 5.319284 5.639662 4.496263 2.190273 8 N 2.553730 5.260998 7.401798 2.757392 4.375188 9 N 9.342704 12.683511 13.135955 9.004233 10.161948 10 C 7.211890 5.837588 6.159634 4.060465 2.081039 11 C 6.590623 4.012249 5.247287 3.809291 1.344521 12 C 4.083970 3.009992 5.825475 2.419682 1.444831 13 C 4.031230 2.882104 4.878863 1.402546 2.495058 14 C 2.845491 3.002951 5.874887 2.437415 3.842922 15 C 3.712509 3.806364 5.594947 2.957277 5.049792 16 C 1.734652 4.225147 7.157473 2.930391 4.262449 17 C 1.713073 6.334008 9.519620 4.973051 5.919860 18 C 2.540623 6.346827 8.770079 4.068300 5.337638 19 C 8.183062 11.567690 12.236897 7.970267 9.163117 20 C 3.979649 7.629957 9.467135 4.744701 6.048322 21 C 4.695297 8.721150 10.824015 6.068092 7.045079 22 C 6.069270 9.945779 11.619423 6.954252 7.953993 23 C 6.759126 10.210696 11.198778 6.757148 7.996554 24 C 6.292430 9.302084 9.893721 5.600003 7.133827 25 C 4.977642 7.983222 8.957148 4.462174 6.110888 26 C 5.260897 2.372485 3.623993 2.357418 3.010298 27 C 6.418390 3.621677 2.346590 2.648084 3.654785 28 C 7.588163 4.075539 1.343053 4.033156 4.670797 29 C 7.835410 3.614970 2.350898 4.945815 5.143079 30 C 6.922544 2.342237 3.607706 4.796000 4.704728 31 C 5.602247 1.352680 4.066146 3.684585 3.674918 32 H 7.999314 6.912683 6.801115 4.783858 3.123146 33 H 6.771773 3.404694 5.059304 4.300446 2.134902 34 H 4.096864 4.775426 5.736739 0.977289 3.240466 35 H 2.843530 2.286326 6.225210 3.355301 4.111227 36 H 2.447819 7.244750 10.599456 6.036807 6.843687 37 H 4.419189 8.733080 11.355284 6.571630 7.298510 38 H 6.766004 10.808639 12.668601 7.976178 8.804169 39 H 7.117998 9.741204 9.730974 5.787487 7.459442 40 H 4.921667 7.362496 7.946392 3.612279 5.610768 41 H 6.555285 4.510790 2.588700 2.249388 3.771633 42 H 8.869106 4.502720 2.595578 5.990168 6.112037 43 H 7.364275 2.554639 4.507673 5.765406 5.434702 44 H 4.146841 2.310660 6.149931 3.359330 2.072081 45 H 3.494376 3.840601 6.765674 2.719248 2.043530 46 H 4.204307 4.648944 5.471421 2.622429 5.176972 47 H 3.462158 4.386584 6.569872 3.940045 5.954611 48 H 4.608836 3.468179 4.877423 3.358040 5.253448 6 7 8 9 10 6 N 0.000000 7 N 2.260758 0.000000 8 N 4.442293 6.430987 0.000000 9 N 9.176717 11.266465 7.627279 0.000000 10 C 1.320824 1.357196 5.736233 9.953442 0.000000 11 C 2.201431 1.321504 5.663248 11.336292 2.085616 12 C 2.431716 3.599838 3.369452 10.035489 3.470185 13 C 3.293364 4.409389 2.965347 10.001808 4.286360 14 C 4.606286 5.891375 2.475588 10.044255 5.723951 15 C 5.733862 6.925739 3.169214 10.357283 6.776743 16 C 4.711012 6.427119 1.304370 8.888057 5.982142 17 C 6.029550 8.036241 2.305450 7.755872 7.345276 18 C 5.241874 7.365822 1.377529 6.858373 6.547834 19 C 8.244159 10.391489 6.482165 1.162480 9.105732 20 C 5.630358 7.867368 2.461134 5.389691 6.854283 21 C 6.545662 8.797132 3.730420 4.829857 7.725976 22 C 7.269105 9.519753 4.874824 3.508330 8.342204 23 C 7.190619 9.402112 5.085656 2.591211 8.170919 24 C 6.365568 8.535561 4.248479 3.508885 7.347603 25 C 5.533099 7.729556 2.867991 4.830990 6.648305 26 C 4.017625 4.363803 4.421525 11.335381 4.647276 27 C 4.389734 4.473771 5.177569 11.501109 4.769756 28 C 5.473752 5.047653 6.526826 12.814278 5.615013 29 C 6.165515 5.501665 7.201991 13.905317 6.287594 30 C 5.907235 5.408256 6.683550 13.778353 6.194645 31 C 4.902079 4.858750 5.358717 12.559654 5.423908 32 H 2.100215 2.150294 6.357079 9.658789 1.081902 33 H 3.230206 2.148933 6.155961 12.279576 3.145725 34 H 3.253573 5.038477 1.905774 8.155913 4.394801 35 H 5.082968 6.123561 3.320561 10.940973 6.138343 36 H 6.899630 8.925979 3.349423 7.712527 8.199631 37 H 6.916318 9.121282 4.071493 5.633777 8.120805 38 H 8.101442 10.332724 5.833334 3.490927 9.143127 39 H 6.623230 8.681071 4.888505 3.492284 7.484938 40 H 5.119474 7.210386 2.521235 5.645395 6.211404 41 H 4.181285 4.545759 4.920227 10.692510 4.576018 42 H 7.112764 6.227006 8.275325 14.906756 7.112189 43 H 6.704170 6.077578 7.445169 14.691828 6.963445 44 H 3.259715 3.955354 4.079976 10.965195 4.116291 45 H 2.520990 4.186042 2.760347 9.208969 3.749496 46 H 5.634610 6.960024 2.985568 9.629221 6.662868 47 H 6.633986 7.915112 3.468762 10.540079 7.738653 48 H 6.076497 6.932529 4.175809 11.318381 6.976474 11 12 13 14 15 11 C 0.000000 12 C 2.521194 0.000000 13 C 3.380244 1.552349 0.000000 14 C 4.787704 2.541652 1.563883 0.000000 15 C 5.883607 3.914338 2.559911 1.532927 0.000000 16 C 5.445307 2.965560 2.518975 1.503236 2.479212 17 C 7.206957 4.782711 4.811626 3.912257 4.669267 18 C 6.669437 4.379616 4.263809 3.667430 4.342970 19 C 10.374929 8.959130 8.918777 8.913565 9.256415 20 C 7.386243 5.359442 5.275949 4.929731 5.473981 21 C 8.377562 6.403857 6.521949 6.141909 6.763484 22 C 9.257371 7.482606 7.587707 7.339539 7.878995 23 C 9.257033 7.670917 7.619990 7.537255 7.927618 24 C 8.369986 6.825972 6.588620 6.593596 6.867614 25 C 7.392439 5.627868 5.333593 5.232078 5.557832 26 C 3.300254 2.514514 1.523591 2.534758 2.994859 27 C 3.724886 3.582670 2.532707 3.619706 3.661275 28 C 4.386214 4.722848 3.806966 4.766730 4.653855 29 C 4.688013 5.082012 4.350903 5.121841 5.093073 30 C 4.351917 4.392942 3.848383 4.420349 4.634224 31 C 3.660825 3.108434 2.562027 3.123732 3.613679 32 H 3.130610 4.456983 5.211393 6.628194 7.627374 33 H 1.081163 2.855893 3.586145 4.860957 5.905050 34 H 4.397715 2.661849 1.921904 2.470086 3.062027 35 H 4.899300 2.735885 2.167519 1.093484 2.153860 36 H 8.125498 5.740634 5.870954 4.948574 5.668836 37 H 8.621642 6.559093 6.815192 6.308495 7.040722 38 H 10.095957 8.344919 8.550158 8.270686 8.857418 39 H 8.618582 7.282053 6.929430 7.069533 7.210164 40 H 6.841157 5.139105 4.615863 4.607688 4.786509 41 H 4.019553 3.824053 2.724657 3.859922 3.813214 42 H 5.520185 6.130020 5.434768 6.172666 6.057156 43 H 4.997015 5.073731 4.697687 5.095557 5.347412 44 H 2.718715 1.091199 2.188431 2.810148 4.221121 45 H 3.299515 1.091391 2.176378 2.732588 4.175814 46 H 6.069348 4.220268 2.783113 2.168437 1.092501 47 H 6.834783 4.707056 3.511149 2.170135 1.092916 48 H 5.863379 4.236855 2.827162 2.173513 1.092744 16 17 18 19 20 16 C 0.000000 17 C 2.430742 0.000000 18 C 2.227482 1.371091 0.000000 19 C 7.735004 6.606969 5.695897 0.000000 20 C 3.594612 2.534278 1.468774 4.227212 0.000000 21 C 4.719238 3.025930 2.501334 3.715888 1.402386 22 C 5.975182 4.403266 3.772217 2.451083 2.423336 23 C 6.322642 5.203126 4.267174 1.428731 2.798481 24 C 5.541203 4.941915 3.762399 2.451152 2.423787 25 C 4.158161 3.762071 2.485207 3.716570 1.401810 26 C 3.860717 6.240644 5.749157 10.281076 6.755744 27 C 4.868217 7.229963 6.544682 10.512202 7.359865 28 C 6.122557 8.522748 7.897353 11.846461 8.739445 29 C 6.573669 8.983948 8.545576 12.897844 9.538745 30 C 5.869204 8.214702 7.958903 12.719635 9.088154 31 C 4.527928 6.853030 6.606877 11.480011 7.760424 32 H 6.768275 7.947076 7.061074 8.904914 7.157409 33 H 5.721391 7.616205 7.214008 11.288132 8.079114 34 H 2.423295 4.170826 3.155559 7.093408 3.768576 35 H 2.118870 4.261853 4.330304 9.796736 5.699534 36 H 3.489573 1.080634 2.215182 6.603451 2.939092 37 H 4.825488 2.738043 2.728213 4.581613 2.162597 38 H 6.862720 5.066372 4.646247 2.673959 3.406713 39 H 6.183506 5.881240 4.632018 2.674452 3.407289 40 H 3.779977 4.033042 2.685737 4.591107 2.151765 41 H 4.884981 7.125779 6.264738 9.746596 6.893088 42 H 7.638023 10.050840 9.622146 13.915275 10.609133 43 H 6.515086 8.776766 8.662077 13.614963 9.866096 44 H 3.376738 5.133202 5.001307 9.872553 6.121691 45 H 2.554222 3.921001 3.531945 8.118925 4.475520 46 H 2.763806 4.791639 4.182480 8.565449 5.078157 47 H 2.689375 4.480442 4.393147 9.430236 5.579189 48 H 3.434336 5.703711 5.399222 10.233730 6.521402 21 22 23 24 25 21 C 0.000000 22 C 1.384605 0.000000 23 C 2.410247 1.402031 0.000000 24 C 2.789603 2.427531 1.401039 0.000000 25 C 2.414975 2.789267 2.410058 1.385613 0.000000 26 C 8.029158 9.069491 9.021954 7.913364 6.703443 27 C 8.692504 9.599221 9.351862 8.129655 7.045819 28 C 10.075279 10.982131 10.710359 9.466295 8.407034 29 C 10.838291 11.844793 11.699263 10.509842 9.369230 30 C 10.322288 11.428821 11.446213 10.351463 9.121751 31 C 8.968910 10.099365 10.178270 9.135958 7.874397 32 H 7.938436 8.387516 8.111999 7.342583 6.834198 33 H 9.096895 10.061819 10.119814 9.216593 8.158847 34 H 5.100287 5.994780 5.840141 4.722994 3.529034 35 H 6.800412 8.069679 8.397367 7.541063 6.166571 36 H 2.928696 4.249085 5.271840 5.286473 4.290179 37 H 1.085032 2.132733 3.388542 3.874414 3.403309 38 H 2.146694 1.084616 2.158941 3.409884 3.873856 39 H 3.874348 3.410158 2.158117 1.084754 2.147952 40 H 3.396776 3.873481 3.393738 2.142653 1.084241 41 H 8.243376 9.035433 8.656813 7.382545 6.400033 42 H 11.915592 12.911037 12.736582 11.526569 10.407946 43 H 11.053881 12.212614 12.312956 11.264041 10.001686 44 H 7.087168 8.244531 8.555050 7.778101 6.542395 45 H 5.417641 6.516662 6.812256 6.092577 4.903187 46 H 6.433576 7.420521 7.299484 6.144068 4.914143 47 H 6.774841 7.931083 8.086515 7.123570 5.812011 48 H 7.826164 8.928410 8.927624 7.815847 6.534352 26 27 28 29 30 26 C 0.000000 27 C 1.395115 0.000000 28 C 2.408663 1.386033 0.000000 29 C 2.827421 2.429396 1.385717 0.000000 30 C 2.444377 2.786218 2.381937 1.390779 0.000000 31 C 1.396015 2.380228 2.723129 2.395678 1.385008 32 H 5.616578 5.599788 6.417364 7.180510 7.194351 33 H 3.149224 3.673234 4.081949 4.072004 3.594699 34 H 3.193329 3.609374 4.993860 5.875512 5.631658 35 H 2.762316 4.039827 4.996927 5.053653 4.100616 36 H 7.294881 8.306239 9.593931 10.024605 9.210700 37 H 8.333895 9.138526 10.508342 11.157714 10.517229 38 H 10.048498 10.623808 12.008924 12.842199 12.380115 39 H 8.135444 8.166661 9.448889 10.584872 10.568533 40 H 5.883017 6.108794 7.447461 8.458664 8.303184 41 H 2.147068 1.082845 2.147920 3.404938 3.868975 42 H 3.911373 3.405922 2.148294 1.084147 2.164117 43 H 3.411636 3.870095 3.379821 2.164111 1.084409 44 H 2.741659 3.991370 4.929933 4.986243 4.051278 45 H 3.459982 4.486592 5.711492 6.135416 5.431544 46 H 3.321500 3.651549 4.732566 5.438133 5.221174 47 H 4.004002 4.723001 5.635099 5.956199 5.402102 48 H 2.662803 3.187329 3.923646 4.232086 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.461731 0.000000 33 H 3.095135 4.161905 0.000000 34 H 4.431177 5.026059 4.973374 0.000000 35 H 2.829568 7.117609 4.766575 3.474592 0.000000 36 H 7.851013 8.752445 8.539205 5.213418 5.205194 37 H 9.140410 8.399888 9.274893 5.629740 6.814116 38 H 11.034596 9.146487 10.903542 7.019095 8.938469 39 H 9.430530 7.390581 9.491094 5.011513 8.079024 40 H 7.115287 6.464176 7.569702 2.742236 5.624773 41 H 3.368889 5.261985 4.237227 3.170639 4.520391 42 H 3.389607 7.960386 4.838952 6.929701 6.060544 43 H 2.135755 7.983762 4.097030 6.552631 4.572751 44 H 2.806506 5.154058 2.676369 3.641861 2.556994 45 H 4.104468 4.599262 3.786144 2.555159 3.024904 46 H 4.246216 7.405754 6.246120 2.639454 3.062183 47 H 4.424357 8.587134 6.822503 3.870959 2.512155 48 H 3.062554 7.870081 5.726102 3.736878 2.475310 36 37 38 39 40 36 H 0.000000 37 H 2.306747 0.000000 38 H 4.708411 2.456790 0.000000 39 H 6.300881 4.959130 4.305498 0.000000 40 H 4.762570 4.299896 4.958081 2.472699 0.000000 41 H 8.202798 8.800296 10.081801 7.317645 5.417935 42 H 11.087608 12.240863 13.913745 11.560074 9.477188 43 H 9.723611 11.165628 13.132676 11.533309 9.224804 44 H 6.023990 7.100967 9.053174 8.292322 6.098974 45 H 4.826241 5.522925 7.336636 6.662794 4.589984 46 H 5.802978 6.868775 8.445383 6.371645 4.035902 47 H 5.371102 6.959420 8.859592 7.543142 5.156174 48 H 6.700435 8.105950 9.917626 8.081212 5.696578 41 42 43 44 45 41 H 0.000000 42 H 4.290362 0.000000 43 H 4.952931 2.522133 0.000000 44 H 4.477630 5.986234 4.529517 0.000000 45 H 4.562654 7.194427 6.082886 1.772397 0.000000 46 H 3.490592 6.393284 6.056454 4.762182 4.404106 47 H 4.891465 6.870148 5.982003 4.903799 4.822723 48 H 3.550459 5.128979 4.542025 4.412011 4.736173 46 47 48 46 H 0.000000 47 H 1.775441 0.000000 48 H 1.775049 1.771173 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303270 0.0724249 0.0656482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9366591151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.001090 0.000066 0.000137 Rot= 1.000000 0.000004 -0.000012 0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3102 757. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143204 A.U. after 6 cycles NFock= 6 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 0.000011133 -0.000007552 0.000002407 2 9 0.000003984 -0.000004689 0.000002276 3 9 -0.000001605 0.000000853 -0.000000516 4 8 0.000013713 0.000004935 -0.000027238 5 7 0.000002495 -0.000003759 0.000002676 6 7 0.000006035 -0.000013858 -0.000002524 7 7 0.000008872 -0.000017435 -0.000019985 8 7 0.000002817 -0.000006678 -0.000000823 9 7 -0.000005980 -0.000004740 -0.000005473 10 6 -0.000017411 0.000018347 0.000014024 11 6 -0.000001370 0.000011137 0.000010013 12 6 0.000002361 0.000002942 -0.000006724 13 6 0.000005510 0.000001646 0.000005215 14 6 0.000004778 -0.000005810 -0.000003974 15 6 -0.000005699 0.000002317 0.000003315 16 6 -0.000025716 0.000008855 0.000000984 17 6 -0.000000105 0.000010643 -0.000004611 18 6 0.000003040 -0.000006490 0.000010211 19 6 0.000007070 0.000006447 0.000005662 20 6 0.000001994 0.000002138 -0.000010665 21 6 -0.000000171 -0.000004857 0.000002794 22 6 -0.000006228 0.000003063 -0.000002705 23 6 0.000002388 -0.000008279 -0.000003152 24 6 -0.000004409 -0.000000089 -0.000001741 25 6 0.000001806 0.000005487 0.000001931 26 6 -0.000000257 0.000000833 0.000000082 27 6 0.000002248 -0.000001877 0.000001715 28 6 -0.000000336 0.000002723 -0.000003451 29 6 0.000004079 -0.000001268 -0.000001158 30 6 0.000000046 -0.000000520 0.000006771 31 6 -0.000006864 0.000009280 -0.000001122 32 1 0.000000461 -0.000001812 -0.000000613 33 1 0.000001719 0.000000397 -0.000000062 34 1 -0.000008027 -0.000006119 0.000022175 35 1 -0.000001239 0.000007815 -0.000001012 36 1 -0.000003312 0.000001999 -0.000001469 37 1 0.000001101 -0.000004170 0.000002628 38 1 -0.000000901 -0.000001861 0.000000669 39 1 0.000000850 -0.000001599 -0.000002037 40 1 0.000002482 -0.000004608 0.000001138 41 1 -0.000001969 0.000000622 0.000002262 42 1 0.000000018 0.000000966 0.000000805 43 1 -0.000000120 0.000001346 0.000000394 44 1 -0.000002305 0.000001577 0.000003286 45 1 0.000000839 -0.000002653 -0.000000244 46 1 0.000001496 0.000002277 0.000000515 47 1 0.000001226 0.000001222 -0.000001186 48 1 -0.000000537 0.000000854 -0.000001463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027238 RMS 0.000006572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023633 RMS 0.000003567 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.75D-08 DEPred=-4.58D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.19D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00146 0.00319 0.00337 0.00511 0.00776 Eigenvalues --- 0.00939 0.00960 0.01311 0.01603 0.01626 Eigenvalues --- 0.01802 0.01885 0.02047 0.02073 0.02078 Eigenvalues --- 0.02139 0.02147 0.02179 0.02182 0.02185 Eigenvalues --- 0.02193 0.02210 0.02217 0.02218 0.02236 Eigenvalues --- 0.02244 0.02261 0.02268 0.02276 0.02283 Eigenvalues --- 0.02452 0.02494 0.02517 0.03128 0.04195 Eigenvalues --- 0.04618 0.04850 0.05192 0.05317 0.05522 Eigenvalues --- 0.05603 0.05794 0.05948 0.06145 0.06671 Eigenvalues --- 0.07017 0.08398 0.08577 0.09642 0.12751 Eigenvalues --- 0.15531 0.15682 0.15903 0.15986 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16021 0.16034 0.16364 0.16883 0.18368 Eigenvalues --- 0.18954 0.19328 0.21157 0.22037 0.22382 Eigenvalues --- 0.22475 0.22892 0.23330 0.23440 0.23829 Eigenvalues --- 0.23958 0.24644 0.24696 0.24959 0.24986 Eigenvalues --- 0.25029 0.25146 0.25460 0.25861 0.26797 Eigenvalues --- 0.27723 0.28291 0.29331 0.30240 0.30799 Eigenvalues --- 0.31250 0.33314 0.34123 0.34466 0.34527 Eigenvalues --- 0.34557 0.34596 0.34715 0.34830 0.35323 Eigenvalues --- 0.35419 0.35452 0.35482 0.35493 0.35519 Eigenvalues --- 0.35668 0.35834 0.35942 0.36029 0.36394 Eigenvalues --- 0.39829 0.40277 0.41020 0.41739 0.42461 Eigenvalues --- 0.43046 0.43686 0.45506 0.46564 0.46747 Eigenvalues --- 0.46775 0.46947 0.47042 0.47519 0.47773 Eigenvalues --- 0.47945 0.48170 0.50055 0.51318 0.52375 Eigenvalues --- 0.52681 0.54220 0.54592 0.57065 0.59994 Eigenvalues --- 0.63663 0.67916 1.26385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.05208038D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.89153 -0.62737 -0.31060 -0.04608 0.08188 RFO-DIIS coefs: 0.01065 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00069038 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27802 -0.00001 0.00002 -0.00000 0.00002 3.27804 R2 3.23724 -0.00000 -0.00004 0.00001 -0.00004 3.23720 R3 2.55619 -0.00000 -0.00004 0.00001 -0.00003 2.55617 R4 2.53800 -0.00000 0.00005 -0.00002 0.00003 2.53803 R5 2.65043 0.00000 0.00008 -0.00005 0.00003 2.65046 R6 1.84681 0.00002 0.00013 -0.00008 0.00005 1.84686 R7 2.54837 -0.00000 0.00005 -0.00002 0.00003 2.54840 R8 2.54078 0.00000 -0.00007 0.00004 -0.00003 2.54075 R9 2.73034 -0.00001 0.00003 -0.00003 0.00000 2.73034 R10 2.49600 -0.00000 -0.00001 -0.00000 -0.00001 2.49598 R11 2.56473 0.00000 0.00001 -0.00000 0.00001 2.56474 R12 2.49728 -0.00001 0.00005 -0.00004 0.00001 2.49729 R13 2.46490 0.00001 -0.00004 0.00001 -0.00003 2.46487 R14 2.60315 0.00000 0.00002 0.00001 0.00003 2.60318 R15 2.19677 -0.00001 -0.00000 -0.00000 -0.00001 2.19676 R16 2.04450 -0.00000 0.00001 -0.00001 -0.00000 2.04450 R17 2.04310 0.00000 0.00001 -0.00000 0.00001 2.04311 R18 2.93351 -0.00001 -0.00003 -0.00001 -0.00005 2.93346 R19 2.06207 0.00000 0.00001 0.00000 0.00001 2.06208 R20 2.06243 0.00000 0.00001 -0.00000 0.00001 2.06244 R21 2.95531 0.00000 0.00010 -0.00006 0.00004 2.95535 R22 2.87917 -0.00000 -0.00003 -0.00002 -0.00006 2.87911 R23 2.89681 -0.00000 -0.00004 -0.00001 -0.00005 2.89677 R24 2.84070 0.00000 -0.00002 0.00002 -0.00000 2.84070 R25 2.06639 0.00001 -0.00001 0.00002 0.00001 2.06639 R26 2.06453 0.00000 -0.00002 0.00001 -0.00001 2.06452 R27 2.06531 -0.00000 0.00002 -0.00002 0.00001 2.06532 R28 2.06499 0.00000 -0.00001 0.00001 0.00000 2.06499 R29 2.59099 0.00000 0.00001 0.00001 0.00001 2.59100 R30 2.04210 0.00000 -0.00000 0.00000 -0.00000 2.04210 R31 2.77558 0.00000 -0.00003 0.00002 -0.00001 2.77557 R32 2.69991 0.00000 0.00002 -0.00001 0.00001 2.69992 R33 2.65013 0.00001 -0.00003 0.00003 -0.00000 2.65012 R34 2.64904 0.00000 -0.00003 0.00003 -0.00000 2.64903 R35 2.61652 -0.00000 0.00002 -0.00002 -0.00000 2.61652 R36 2.05041 -0.00000 -0.00000 -0.00000 -0.00001 2.05041 R37 2.64945 0.00000 -0.00005 0.00003 -0.00002 2.64944 R38 2.04963 0.00000 -0.00001 0.00001 -0.00000 2.04963 R39 2.64758 -0.00000 -0.00001 0.00001 -0.00001 2.64757 R40 2.61843 -0.00000 0.00001 -0.00001 -0.00000 2.61843 R41 2.04989 0.00000 -0.00001 0.00001 -0.00000 2.04989 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63639 -0.00000 0.00001 -0.00000 0.00001 2.63639 R44 2.63809 -0.00000 0.00002 -0.00003 -0.00000 2.63809 R45 2.61922 0.00000 -0.00003 0.00002 -0.00001 2.61921 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61863 -0.00000 -0.00001 0.00001 -0.00000 2.61862 R48 2.62819 0.00000 -0.00000 0.00001 0.00000 2.62820 R49 2.04874 -0.00000 -0.00001 0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00003 -0.00002 0.00001 2.61729 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 -0.00002 0.00002 -0.00000 1.56488 A2 1.85607 -0.00001 0.00006 -0.00013 -0.00007 1.85600 A3 1.91392 0.00000 -0.00003 0.00004 0.00001 1.91394 A4 2.11189 0.00000 0.00002 -0.00004 -0.00002 2.11187 A5 2.25682 -0.00000 -0.00000 -0.00000 -0.00000 2.25681 A6 1.78797 -0.00001 0.00005 -0.00007 -0.00003 1.78794 A7 1.78470 -0.00000 0.00001 -0.00003 -0.00002 1.78468 A8 1.95973 0.00000 0.00002 0.00001 0.00003 1.95976 A9 2.00999 0.00001 -0.00005 0.00007 0.00003 2.01001 A10 2.12161 -0.00000 0.00006 -0.00005 0.00001 2.12161 A11 2.15156 -0.00000 -0.00001 -0.00002 -0.00003 2.15153 A12 1.92820 0.00000 0.00002 -0.00001 0.00001 1.92820 A13 2.14582 0.00000 -0.00003 0.00003 -0.00000 2.14582 A14 2.20911 -0.00000 0.00001 -0.00002 -0.00001 2.20910 A15 1.96624 -0.00001 0.00007 -0.00006 0.00000 1.96624 A16 1.89862 0.00000 -0.00007 0.00004 -0.00003 1.89859 A17 1.85932 0.00000 -0.00006 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-0.00000 0.00000 -0.00000 0.00038 D116 -3.14122 0.00000 0.00000 0.00001 0.00001 -3.14121 D117 0.00016 0.00000 0.00001 -0.00001 0.00001 0.00016 D118 -3.14081 0.00000 -0.00002 0.00003 0.00001 -3.14080 D119 -3.14142 -0.00000 0.00001 -0.00001 -0.00000 -3.14143 D120 0.00079 0.00000 -0.00002 0.00002 -0.00000 0.00079 D121 3.13824 0.00000 -0.00009 0.00009 0.00000 3.13824 D122 -0.00043 -0.00000 -0.00003 0.00001 -0.00002 -0.00044 D123 -0.00397 0.00000 -0.00006 0.00006 -0.00000 -0.00397 D124 3.14055 -0.00000 -0.00000 -0.00002 -0.00002 3.14053 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004235 0.000006 NO RMS Displacement 0.000690 0.000004 NO Predicted change in Energy=-2.994179D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964282 7.976802 6.695425 2 9 0 -1.994527 10.815122 2.800280 3 9 0 2.387450 9.360356 -0.035752 4 8 0 1.081203 8.426383 4.479773 5 7 0 1.111405 11.204487 5.090377 6 7 0 2.122704 10.931935 5.939842 7 7 0 2.689964 12.624332 4.552355 8 7 0 -0.489616 7.380572 6.490444 9 7 0 3.765074 4.211470 11.970401 10 6 0 3.042331 11.808209 5.577918 11 6 0 1.466630 12.210450 4.272115 12 6 0 -0.110443 10.433804 5.116340 13 6 0 -0.055123 9.193632 4.184344 14 6 0 -1.352681 8.342609 4.379015 15 6 0 -1.365638 7.118716 3.456135 16 6 0 -1.475829 7.894012 5.808458 17 6 0 -2.183827 7.277543 8.050592 18 6 0 -0.864609 7.031749 7.769243 19 6 0 2.980111 4.691773 11.260123 20 6 0 0.122866 6.437038 8.679457 21 6 0 -0.114817 6.361438 10.059483 22 6 0 0.815940 5.787611 10.908918 23 6 0 2.014947 5.281661 10.387322 24 6 0 2.267903 5.358434 9.011452 25 6 0 1.327372 5.931621 8.170751 26 6 0 0.069216 9.646661 2.735021 27 6 0 1.185683 9.289522 1.978508 28 6 0 1.300286 9.720063 0.666042 29 6 0 0.336502 10.505856 0.054606 30 6 0 -0.782041 10.869129 0.797012 31 6 0 -0.894752 10.438618 2.108581 32 1 0 4.000017 11.863298 6.078232 33 1 0 0.811314 12.607126 3.509140 34 1 0 0.898018 7.979586 5.329457 35 1 0 -2.211385 8.976909 4.142356 36 1 0 -2.733771 7.070288 8.957441 37 1 0 -1.028135 6.769308 10.479934 38 1 0 0.624690 5.736100 11.975296 39 1 0 3.195760 4.966685 8.608583 40 1 0 1.517736 5.984819 7.104680 41 1 0 1.958608 8.675490 2.423596 42 1 0 0.460117 10.823604 -0.974533 43 1 0 -1.568824 11.482002 0.371216 44 1 0 -0.941884 11.084023 4.839478 45 1 0 -0.251127 10.109485 6.148893 46 1 0 -0.484795 6.498649 3.638293 47 1 0 -2.260145 6.516923 3.635513 48 1 0 -1.364956 7.427107 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916161 0.000000 3 F 8.709994 5.418592 0.000000 4 O 4.634348 4.241094 4.792552 0.000000 5 N 5.441080 3.878526 5.595204 2.844576 0.000000 6 N 5.931369 5.179004 6.184470 3.081285 1.348555 7 N 7.626453 5.318596 5.638775 4.496238 2.190269 8 N 2.553719 5.261008 7.401911 2.757533 4.375589 9 N 9.342769 12.683546 13.136080 9.004342 10.162627 10 C 7.211650 5.837074 6.159070 4.060627 2.081022 11 C 6.590082 4.011588 5.246776 3.809309 1.344507 12 C 4.083475 3.009869 5.825445 2.419706 1.444831 13 C 4.031056 2.882039 4.878849 1.402564 2.495040 14 C 2.845493 3.002947 5.874909 2.437409 3.842929 15 C 3.712812 3.806451 5.594988 2.957171 5.049754 16 C 1.734663 4.225052 7.157505 2.930398 4.262471 17 C 1.713053 6.333726 9.519645 4.973027 5.919655 18 C 2.540637 6.346749 8.770191 4.068391 5.337856 19 C 8.183134 11.567686 12.236980 7.970339 9.163693 20 C 3.979665 7.629921 9.467259 4.744813 6.048742 21 C 4.695289 8.721505 10.824445 6.068577 7.046330 22 C 6.069280 9.946085 11.619809 6.954667 7.955204 23 C 6.759187 10.210695 11.198883 6.757240 7.997117 24 C 6.292503 9.301743 9.893511 5.599704 7.133629 25 C 4.977715 7.982828 8.956934 4.461811 6.110520 26 C 5.260736 2.372466 3.623997 2.357404 3.010097 27 C 6.418313 3.621671 2.346594 2.648065 3.654632 28 C 7.588079 4.075526 1.343067 4.033131 4.670539 29 C 7.835290 3.614978 2.350898 4.945795 5.142719 30 C 6.922356 2.342247 3.607708 4.795979 4.704316 31 C 5.602020 1.352666 4.066161 3.684567 3.674552 32 H 7.999202 6.912178 6.800433 4.784029 3.123135 33 H 6.771074 3.403896 5.058851 4.300416 2.134891 34 H 4.096735 4.775334 5.736759 0.977317 3.240784 35 H 2.843454 2.286312 6.225183 3.355304 4.111178 36 H 2.447779 7.244371 10.599473 6.036765 6.843330 37 H 4.419187 8.733820 11.356029 6.572453 7.300395 38 H 6.765981 10.809148 12.669168 7.976772 8.805808 39 H 7.118082 9.740620 9.730480 5.786876 7.458719 40 H 4.921785 7.361772 7.945843 3.611362 5.609586 41 H 6.555268 4.510786 2.588694 2.249391 3.771644 42 H 8.868994 4.502728 2.595576 5.990148 6.111660 43 H 7.364058 2.554663 4.507672 5.765387 5.434254 44 H 4.146016 2.310561 6.150070 3.359363 2.072066 45 H 3.494030 3.840648 6.765583 2.719172 2.043521 46 H 4.204622 4.649031 5.471541 2.622327 5.176999 47 H 3.462675 4.386648 6.569889 3.939977 5.954598 48 H 4.609083 3.468291 4.877397 3.357867 5.253297 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.442922 6.431403 0.000000 9 N 9.177673 11.267631 7.627288 0.000000 10 C 1.320818 1.357202 5.736839 9.954730 0.000000 11 C 2.201442 1.321507 5.663532 11.337113 2.085607 12 C 2.431714 3.599829 3.369593 10.035698 3.470162 13 C 3.293388 4.409155 2.965479 10.001926 4.286291 14 C 4.606419 5.891196 2.475587 10.044246 5.723975 15 C 5.733932 6.925419 3.169072 10.357076 6.776688 16 C 4.711229 6.427095 1.304356 8.888067 5.982295 17 C 6.029599 8.036147 2.305434 7.755974 7.345324 18 C 5.242347 7.366163 1.377543 6.858402 6.548333 19 C 8.245008 10.392488 6.482166 1.162477 9.106864 20 C 5.631070 7.868010 2.461131 5.389726 6.855093 21 C 6.547319 8.798812 3.730569 4.829858 7.727828 22 C 7.270724 9.521482 4.874927 3.508327 8.344099 23 C 7.191474 9.403048 5.085658 2.591215 8.172008 24 C 6.365516 8.535512 4.248345 3.508907 7.347687 25 C 5.532869 7.729283 2.867810 4.831010 6.648169 26 C 4.017415 4.363204 4.421613 11.335472 4.646909 27 C 4.389498 4.473088 5.177671 11.501208 4.769348 28 C 5.473388 5.046724 6.526915 12.814379 5.614410 29 C 6.165068 5.500589 7.202075 13.905416 6.286860 30 C 5.906792 5.407233 6.683615 13.778436 6.193929 31 C 4.901731 4.857939 5.358778 12.559731 5.423348 32 H 2.100213 2.150282 6.357795 9.660400 1.081902 33 H 3.230220 2.148935 6.156091 12.280256 3.145719 34 H 3.254043 5.038713 1.905843 8.156031 4.395244 35 H 5.083052 6.123318 3.320588 10.941014 6.138293 36 H 6.899534 8.925755 3.349415 7.712701 8.199539 37 H 6.918648 9.123692 4.071814 5.633728 8.123360 38 H 8.103546 10.335045 5.833487 3.490922 9.145597 39 H 6.622525 8.680344 4.888288 3.492319 7.484312 40 H 5.118280 7.209134 2.520888 5.645400 6.210255 41 H 4.181203 4.545311 4.920352 10.692628 4.575820 42 H 7.112279 6.225860 8.275406 14.906857 7.111391 43 H 6.703696 6.076522 7.445225 14.691909 6.962679 44 H 3.259698 3.955416 4.079924 10.965286 4.116274 45 H 2.520952 4.186097 2.760525 9.209039 3.749472 46 H 5.634732 6.959784 2.985394 9.628947 6.662896 47 H 6.634127 7.914837 3.468616 10.539865 7.738663 48 H 6.076417 6.931999 4.175677 11.318156 6.976232 11 12 13 14 15 11 C 0.000000 12 C 2.521179 0.000000 13 C 3.380033 1.552323 0.000000 14 C 4.787498 2.541634 1.563903 0.000000 15 C 5.883309 3.914283 2.559886 1.532902 0.000000 16 C 5.445185 2.965442 2.518960 1.503233 2.479244 17 C 7.206684 4.782337 4.811513 3.912244 4.669443 18 C 6.669597 4.379571 4.263861 3.667454 4.342982 19 C 10.375614 8.959269 8.918858 8.913548 9.256231 20 C 7.386653 5.359512 5.276034 4.929730 5.473885 21 C 8.378875 6.404596 6.522434 6.142073 6.763300 22 C 9.258694 7.483265 7.588124 7.339658 7.878776 23 C 9.257674 7.671057 7.620082 7.537246 7.927451 24 C 8.369796 6.825526 6.588336 6.593436 6.867515 25 C 7.392052 5.627289 5.333240 5.231903 5.557796 26 C 3.299763 2.514469 1.523559 2.534771 2.994883 27 C 3.724431 3.582640 2.532687 3.619719 3.661286 28 C 4.385597 4.722789 3.806929 4.766736 4.653899 29 C 4.687239 5.081939 4.350867 5.121864 5.093172 30 C 4.351092 4.392852 3.848340 4.420371 4.634342 31 C 3.660108 3.108340 2.561983 3.123751 3.613777 32 H 3.130595 4.456969 5.211343 6.628270 7.627366 33 H 1.081166 2.855881 3.585883 4.860624 5.904624 34 H 4.397897 2.661879 1.921892 2.469974 3.061792 35 H 4.899022 2.735900 2.167533 1.093489 2.153850 36 H 8.125079 5.740135 5.870793 4.948555 5.669083 37 H 8.623624 6.560398 6.816051 6.308868 7.040578 38 H 10.097775 8.345904 8.550767 8.270875 8.857152 39 H 8.617829 7.281218 6.928868 7.069259 7.210084 40 H 6.839921 5.137892 4.615055 4.607355 4.786591 41 H 4.019329 3.824070 2.724668 3.859936 3.813175 42 H 5.519395 6.129945 5.434730 6.172686 6.057261 43 H 4.996161 5.073637 4.697645 5.095582 5.347549 44 H 2.718764 1.091207 2.188407 2.810006 4.221003 45 H 3.299551 1.091394 2.176387 2.732717 4.175857 46 H 6.069139 4.220214 2.783113 2.168428 1.092496 47 H 6.834498 4.707019 3.511141 2.170119 1.092920 48 H 5.862924 4.236764 2.827073 2.173463 1.092744 16 17 18 19 20 16 C 0.000000 17 C 2.430733 0.000000 18 C 2.227503 1.371097 0.000000 19 C 7.735011 6.607083 5.695928 0.000000 20 C 3.594612 2.534314 1.468767 4.227249 0.000000 21 C 4.719360 3.025837 2.501340 3.715898 1.402384 22 C 5.975269 4.403240 3.772226 2.451090 2.423346 23 C 6.322650 5.203225 4.267199 1.428737 2.798512 24 C 5.541107 4.942078 3.762406 2.451162 2.423798 25 C 4.158046 3.762242 2.485211 3.716583 1.401807 26 C 3.860694 6.240531 5.749191 10.281128 6.755804 27 C 4.868224 7.229928 6.544757 10.512261 7.359956 28 C 6.122557 8.522706 7.897421 11.846520 8.739530 29 C 6.573666 8.983867 8.545626 12.897900 9.538814 30 C 5.869178 8.214556 7.958914 12.719678 9.088192 31 C 4.527886 6.852854 6.606872 11.480048 7.760450 32 H 6.768523 7.947282 7.061727 8.906344 7.158420 33 H 5.721130 7.615781 7.214017 11.288677 8.079364 34 H 2.423203 4.170756 3.155599 7.093491 3.768662 35 H 2.118869 4.261798 4.330331 9.796766 5.699558 36 H 3.489561 1.080633 2.215190 6.603645 2.939159 37 H 4.825772 2.737814 2.728270 4.581581 2.162620 38 H 6.862847 5.066272 4.646246 2.673968 3.406714 39 H 6.183340 5.881443 4.632017 2.674461 3.407292 40 H 3.779768 4.033293 2.685754 4.591101 2.151764 41 H 4.885013 7.125806 6.264853 9.746675 6.893215 42 H 7.638021 10.050765 9.622198 13.915334 10.609205 43 H 6.515053 8.776589 8.662071 13.615003 9.866121 44 H 3.376416 5.132540 5.001042 9.872567 6.121568 45 H 2.554234 3.920674 3.531905 8.118938 4.475543 46 H 2.763838 4.791844 4.182488 8.565201 5.078029 47 H 2.689464 4.480769 4.393210 9.430065 5.579112 48 H 3.434340 5.703850 5.399223 10.233527 6.521303 21 22 23 24 25 21 C 0.000000 22 C 1.384604 0.000000 23 C 2.410247 1.402022 0.000000 24 C 2.789578 2.427503 1.401035 0.000000 25 C 2.414946 2.789241 2.410061 1.385612 0.000000 26 C 8.029590 9.069866 9.022018 7.913072 6.703107 27 C 8.692935 9.599599 9.351940 8.129388 7.045526 28 C 10.075694 10.982499 10.710436 9.466042 8.406763 29 C 10.838702 11.845159 11.699334 10.509584 9.368952 30 C 10.322686 11.429174 11.446265 10.351181 9.121438 31 C 8.969311 10.099716 10.178315 9.135660 7.874056 32 H 7.940572 8.389747 8.113366 7.342837 6.834212 33 H 9.097985 10.062928 10.120304 9.216324 8.158388 34 H 5.100724 5.995155 5.840234 4.722723 3.528662 35 H 6.800638 8.069863 8.397401 7.540921 6.166405 36 H 2.928461 4.248996 5.272008 5.286786 4.290493 37 H 1.085028 2.132691 3.388513 3.874387 3.403302 38 H 2.146685 1.084616 2.158933 3.409862 3.873830 39 H 3.874322 3.410133 2.158111 1.084753 2.147946 40 H 3.396753 3.873453 3.393728 2.142636 1.084239 41 H 8.243828 9.035830 8.656915 7.382301 6.399770 42 H 11.915997 12.911400 12.736655 11.526321 10.407682 43 H 11.054267 12.212959 12.313002 11.263758 10.001371 44 H 7.087687 8.245000 8.555047 7.777562 6.541723 45 H 5.418408 6.517290 6.812287 6.091982 4.902460 46 H 6.433304 7.420208 7.299258 6.143963 4.914127 47 H 6.774511 7.930739 8.086360 7.123625 5.812163 48 H 7.826020 8.928219 8.927445 7.815699 6.534262 26 27 28 29 30 26 C 0.000000 27 C 1.395119 0.000000 28 C 2.408649 1.386025 0.000000 29 C 2.827416 2.429399 1.385714 0.000000 30 C 2.444370 2.786221 2.381930 1.390781 0.000000 31 C 1.396015 2.380242 2.723129 2.395689 1.385012 32 H 5.616203 5.599334 6.416682 7.179698 7.193590 33 H 3.148702 3.672804 4.081352 4.071191 3.593753 34 H 3.193298 3.609368 4.993848 5.875491 5.631618 35 H 2.762301 4.039806 4.996885 5.053624 4.100591 36 H 7.294721 8.306180 9.593863 10.024480 9.210486 37 H 8.334688 9.139294 10.509089 11.158472 10.517988 38 H 10.049066 10.624372 12.009480 12.842760 12.380667 39 H 8.134875 8.166102 9.448353 10.584342 10.567989 40 H 5.882280 6.108106 7.446837 8.458052 8.302538 41 H 2.147082 1.082844 2.147910 3.404935 3.868977 42 H 3.911367 3.405923 2.148296 1.084145 2.164117 43 H 3.411631 3.870099 3.379814 2.164110 1.084409 44 H 2.741728 3.991482 4.930039 4.986337 4.051329 45 H 3.459964 4.486521 5.711408 6.135370 5.431534 46 H 3.321567 3.651623 4.732683 5.438295 5.221333 47 H 4.004008 4.722997 5.635116 5.956263 5.402183 48 H 2.662769 3.187263 3.923635 4.232166 3.844734 31 32 33 34 35 31 C 0.000000 32 H 6.461162 0.000000 33 H 3.094295 4.161891 0.000000 34 H 4.431129 5.026558 4.973450 0.000000 35 H 2.829550 7.117611 4.766146 3.474515 0.000000 36 H 7.850766 8.752525 8.538630 5.213347 5.205107 37 H 9.141180 8.402739 9.276619 5.630475 6.814578 38 H 11.035146 9.149358 10.905119 7.019624 8.938743 39 H 9.429972 7.390046 9.490324 5.010974 8.078757 40 H 7.114593 6.463113 7.568480 2.741270 5.624439 41 H 3.368905 5.261732 4.237033 3.170672 4.520380 42 H 3.389614 7.959482 4.838142 6.929682 6.060508 43 H 2.135758 7.982945 4.096038 6.552586 4.572731 44 H 2.806522 5.154044 2.676443 3.641819 2.556862 45 H 4.104473 4.599248 3.786197 2.555089 3.025150 46 H 4.246343 7.405829 6.245804 2.639201 3.062183 47 H 4.424422 8.587214 6.822054 3.870765 2.512131 48 H 3.062651 7.869862 5.725529 3.736616 2.475273 36 37 38 39 40 36 H 0.000000 37 H 2.306028 0.000000 38 H 4.708159 2.456717 0.000000 39 H 6.301285 4.959103 4.305480 0.000000 40 H 4.763011 4.299909 4.958053 2.472668 0.000000 41 H 8.202819 8.801065 10.082377 7.317092 5.417253 42 H 11.087490 12.241610 13.914304 11.559557 9.476608 43 H 9.723353 11.166378 13.133224 11.532772 9.224176 44 H 6.023168 7.102038 9.053968 8.291446 6.097766 45 H 4.825783 5.524349 7.337610 6.661794 4.588602 46 H 5.803275 6.868517 8.445002 6.371592 4.036087 47 H 5.371541 6.958997 8.859116 7.543313 5.156612 48 H 6.700645 8.105882 9.917407 8.081051 5.696551 41 42 43 44 45 41 H 0.000000 42 H 4.290356 0.000000 43 H 4.952934 2.522129 0.000000 44 H 4.477764 5.986331 4.529548 0.000000 45 H 4.562577 7.194375 6.082901 1.772410 0.000000 46 H 3.490608 6.393454 6.056626 4.762082 4.404072 47 H 4.891425 6.870215 5.982104 4.903646 4.822835 48 H 3.550323 5.129068 4.542187 4.411920 4.736187 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775050 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303463 0.0724219 0.0656468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9555738151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.001252 -0.000018 0.000215 Rot= 1.000000 0.000006 -0.000015 0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2280 255. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143207 A.U. after 7 cycles NFock= 7 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 0.000011593 -0.000002847 -0.000002768 2 9 -0.000004336 -0.000000221 0.000002988 3 9 -0.000009733 0.000003022 0.000005774 4 8 -0.000001778 0.000002667 0.000004718 5 7 0.000006056 -0.000027192 0.000008488 6 7 -0.000011545 0.000010394 0.000004599 7 7 -0.000008915 0.000001378 0.000011018 8 7 0.000017219 -0.000004261 0.000007238 9 7 0.000003472 0.000000751 -0.000000982 10 6 0.000012462 -0.000001943 -0.000014483 11 6 0.000007283 0.000012822 -0.000006001 12 6 0.000001203 0.000019850 -0.000000120 13 6 0.000003856 -0.000018654 0.000011468 14 6 0.000009310 0.000007791 -0.000001650 15 6 -0.000013501 -0.000002856 -0.000001733 16 6 -0.000041594 0.000007602 -0.000000160 17 6 0.000002031 0.000002978 0.000003131 18 6 -0.000000833 -0.000002879 -0.000005736 19 6 -0.000011438 -0.000005008 -0.000002473 20 6 0.000000521 0.000000470 -0.000008131 21 6 0.000000900 -0.000005024 0.000011220 22 6 -0.000012831 0.000006445 0.000000938 23 6 0.000014404 -0.000004527 -0.000003665 24 6 -0.000002403 0.000000047 -0.000001693 25 6 0.000004169 0.000000623 -0.000002833 26 6 0.000000972 0.000003611 -0.000009665 27 6 -0.000003129 -0.000002330 0.000003923 28 6 0.000012518 0.000000385 -0.000016155 29 6 -0.000001059 -0.000000355 0.000003710 30 6 -0.000002360 0.000000885 0.000007667 31 6 0.000002321 0.000001938 -0.000011767 32 1 0.000000230 -0.000002483 0.000001210 33 1 0.000004882 -0.000001693 -0.000000164 34 1 0.000003888 0.000002893 -0.000000266 35 1 0.000001189 0.000004845 0.000000304 36 1 -0.000003794 0.000002084 -0.000002022 37 1 0.000001265 -0.000002392 0.000000781 38 1 -0.000000793 -0.000001428 0.000000820 39 1 0.000001549 -0.000001486 -0.000002791 40 1 0.000002580 -0.000003322 0.000001918 41 1 -0.000002079 0.000001096 0.000003590 42 1 0.000000686 0.000001224 -0.000000115 43 1 -0.000000045 0.000001656 0.000000384 44 1 -0.000000457 -0.000003075 0.000005480 45 1 -0.000000693 -0.000004253 -0.000003371 46 1 0.000003152 0.000000914 0.000000966 47 1 0.000003587 0.000001670 -0.000001042 48 1 0.000000018 -0.000001808 -0.000002548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041594 RMS 0.000007302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017823 RMS 0.000003686 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.34D-08 DEPred=-2.99D-08 R= 7.83D-01 Trust test= 7.83D-01 RLast= 3.31D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00134 0.00312 0.00337 0.00432 0.00763 Eigenvalues --- 0.00899 0.00960 0.01312 0.01619 0.01663 Eigenvalues --- 0.01803 0.01885 0.02045 0.02073 0.02078 Eigenvalues --- 0.02138 0.02148 0.02179 0.02182 0.02185 Eigenvalues --- 0.02194 0.02210 0.02218 0.02218 0.02236 Eigenvalues --- 0.02245 0.02261 0.02269 0.02277 0.02288 Eigenvalues --- 0.02463 0.02497 0.02543 0.03115 0.04489 Eigenvalues --- 0.04708 0.04897 0.05196 0.05432 0.05580 Eigenvalues --- 0.05645 0.05930 0.06134 0.06391 0.06767 Eigenvalues --- 0.06993 0.08419 0.08566 0.09680 0.12775 Eigenvalues --- 0.15567 0.15665 0.15924 0.15940 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16028 0.16048 0.16380 0.16946 0.18339 Eigenvalues --- 0.19002 0.19539 0.21267 0.22039 0.22431 Eigenvalues --- 0.22504 0.22901 0.23227 0.23531 0.23781 Eigenvalues --- 0.23960 0.24568 0.24677 0.24948 0.24980 Eigenvalues --- 0.25027 0.25134 0.25527 0.25877 0.26790 Eigenvalues --- 0.27946 0.28368 0.29423 0.30107 0.30986 Eigenvalues --- 0.31836 0.33391 0.34268 0.34480 0.34529 Eigenvalues --- 0.34581 0.34672 0.34782 0.34945 0.35322 Eigenvalues --- 0.35419 0.35452 0.35482 0.35492 0.35547 Eigenvalues --- 0.35680 0.35875 0.35975 0.36087 0.36451 Eigenvalues --- 0.39812 0.40303 0.41069 0.41730 0.42463 Eigenvalues --- 0.43100 0.43730 0.45507 0.46594 0.46713 Eigenvalues --- 0.46881 0.47036 0.47184 0.47670 0.47878 Eigenvalues --- 0.47951 0.48151 0.50783 0.51405 0.52388 Eigenvalues --- 0.53801 0.54252 0.54499 0.57056 0.60435 Eigenvalues --- 0.64946 0.67580 1.26379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.61556996D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31987 -0.41932 0.09945 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055379 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27804 -0.00001 0.00000 -0.00003 -0.00003 3.27801 R2 3.23720 0.00000 -0.00001 -0.00001 -0.00001 3.23719 R3 2.55617 0.00000 -0.00001 0.00000 -0.00000 2.55616 R4 2.53803 -0.00001 0.00001 -0.00001 -0.00001 2.53802 R5 2.65046 -0.00000 0.00000 0.00001 0.00001 2.65047 R6 1.84686 -0.00000 0.00001 0.00002 0.00003 1.84689 R7 2.54840 -0.00001 0.00001 -0.00000 0.00000 2.54840 R8 2.54075 0.00001 -0.00001 0.00001 0.00001 2.54076 R9 2.73034 0.00000 -0.00000 0.00000 0.00000 2.73034 R10 2.49598 0.00001 -0.00000 0.00001 0.00000 2.49599 R11 2.56474 -0.00001 0.00000 -0.00001 -0.00000 2.56474 R12 2.49729 -0.00000 0.00000 0.00000 0.00000 2.49729 R13 2.46487 0.00002 -0.00001 0.00002 0.00002 2.46489 R14 2.60318 -0.00000 0.00001 -0.00000 0.00001 2.60318 R15 2.19676 0.00000 -0.00000 0.00000 0.00000 2.19676 R16 2.04450 -0.00000 -0.00000 0.00000 0.00000 2.04450 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93346 0.00001 -0.00001 0.00001 -0.00000 2.93346 R19 2.06208 -0.00000 0.00000 -0.00001 -0.00000 2.06208 R20 2.06244 -0.00000 0.00000 -0.00001 -0.00000 2.06243 R21 2.95535 -0.00000 0.00000 0.00002 0.00002 2.95537 R22 2.87911 0.00001 -0.00002 0.00003 0.00001 2.87912 R23 2.89677 0.00001 -0.00001 0.00002 0.00000 2.89677 R24 2.84070 0.00000 0.00000 0.00000 0.00000 2.84070 R25 2.06639 0.00000 0.00000 -0.00000 0.00000 2.06640 R26 2.06452 0.00000 -0.00000 0.00001 0.00000 2.06452 R27 2.06532 -0.00000 0.00000 -0.00001 -0.00001 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00001 0.00001 2.59101 R30 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 -0.00000 0.00001 0.00001 2.77558 R32 2.69992 -0.00001 0.00000 -0.00001 -0.00001 2.69991 R33 2.65012 0.00001 -0.00000 0.00002 0.00002 2.65014 R34 2.64903 0.00001 -0.00000 0.00001 0.00001 2.64904 R35 2.61652 -0.00001 -0.00000 -0.00001 -0.00001 2.61651 R36 2.05041 -0.00000 -0.00000 -0.00000 -0.00001 2.05040 R37 2.64944 0.00001 -0.00000 0.00001 0.00001 2.64945 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64757 0.00000 -0.00000 0.00000 -0.00000 2.64757 R40 2.61843 -0.00000 -0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04892 -0.00000 -0.00000 -0.00001 -0.00001 2.04891 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63809 0.00000 -0.00000 0.00001 0.00000 2.63809 R45 2.61921 0.00001 -0.00000 0.00001 0.00001 2.61922 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61862 0.00000 -0.00000 0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00001 0.00000 -0.00001 -0.00001 2.61729 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56488 0.00000 0.00000 0.00000 0.00000 1.56488 A2 1.85600 0.00000 -0.00003 0.00001 -0.00001 1.85599 A3 1.91394 -0.00000 0.00000 -0.00002 -0.00002 1.91392 A4 2.11187 0.00000 -0.00000 0.00001 0.00000 2.11187 A5 2.25681 0.00000 -0.00000 0.00001 0.00001 2.25683 A6 1.78794 0.00000 -0.00001 0.00002 0.00002 1.78796 A7 1.78468 0.00000 -0.00000 0.00001 0.00001 1.78469 A8 1.95976 -0.00000 0.00001 0.00000 0.00001 1.95977 A9 2.01001 -0.00000 0.00001 -0.00002 -0.00001 2.01000 A10 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12162 A11 2.15153 0.00000 -0.00001 0.00002 0.00001 2.15154 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14582 0.00000 0.00000 -0.00000 -0.00000 2.14582 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96624 0.00000 -0.00000 0.00000 0.00000 1.96625 A16 1.89859 0.00000 -0.00000 0.00006 0.00005 1.89864 A17 1.85930 0.00000 -0.00000 -0.00001 -0.00002 1.85928 A18 1.92930 0.00000 -0.00000 0.00001 0.00001 1.92931 A19 1.91262 -0.00000 0.00001 -0.00004 -0.00003 1.91259 A20 1.89536 -0.00000 0.00000 -0.00002 -0.00002 1.89534 A21 1.91712 -0.00001 0.00001 -0.00003 -0.00002 1.91710 A22 1.92656 0.00001 -0.00001 0.00004 0.00003 1.92659 A23 1.87225 0.00000 -0.00001 0.00003 0.00002 1.87228 A24 1.90757 0.00000 -0.00000 -0.00000 -0.00000 1.90756 A25 1.91398 0.00001 0.00000 -0.00001 -0.00001 1.91397 A26 1.92616 -0.00001 0.00000 -0.00002 -0.00002 1.92614 A27 1.94609 0.00000 -0.00001 0.00001 0.00000 1.94609 A28 1.92701 0.00000 -0.00000 -0.00001 -0.00001 1.92700 A29 1.88489 -0.00000 -0.00001 -0.00000 -0.00001 1.88488 A30 1.91085 -0.00001 0.00001 -0.00001 0.00000 1.91085 A31 1.90308 0.00000 0.00000 0.00001 0.00002 1.90309 A32 1.89080 0.00000 0.00000 -0.00001 -0.00001 1.89080 A33 1.92406 -0.00000 0.00000 -0.00002 -0.00002 1.92403 A34 1.92595 0.00000 0.00000 0.00002 0.00002 1.92597 A35 1.93076 0.00001 -0.00001 0.00002 0.00001 1.93077 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89614 -0.00000 0.00000 -0.00001 -0.00001 1.89613 A38 1.88953 -0.00000 -0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 -0.00001 0.00000 -0.00000 1.98255 A40 2.14394 0.00001 -0.00000 0.00003 0.00003 2.14396 A41 2.15642 -0.00001 0.00001 -0.00004 -0.00003 2.15639 A42 1.92751 0.00000 0.00001 0.00001 0.00002 1.92753 A43 2.10632 -0.00001 -0.00001 -0.00003 -0.00004 2.10628 A44 2.24910 0.00000 0.00000 0.00002 0.00002 2.24912 A45 1.98998 -0.00000 -0.00001 -0.00002 -0.00003 1.98995 A46 2.08841 0.00000 -0.00000 0.00001 0.00001 2.08841 A47 2.20470 0.00000 0.00001 0.00001 0.00002 2.20473 A48 2.11497 -0.00000 0.00000 -0.00001 -0.00001 2.11496 A49 2.09299 0.00001 0.00001 0.00002 0.00003 2.09302 A50 2.07522 -0.00000 -0.00001 -0.00001 -0.00002 2.07520 A51 2.10844 0.00000 0.00000 0.00001 0.00001 2.10846 A52 2.09870 0.00000 0.00001 0.00001 0.00002 2.09872 A53 2.07590 -0.00000 -0.00001 -0.00002 -0.00003 2.07587 A54 2.09002 -0.00000 0.00000 -0.00000 0.00000 2.09002 A55 2.09939 0.00000 -0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 -0.00000 0.00000 0.00000 2.09374 A57 2.09375 -0.00000 0.00000 -0.00001 -0.00000 2.09375 A58 2.09506 0.00000 0.00000 0.00001 0.00001 2.09507 A59 2.09437 0.00000 -0.00001 -0.00000 -0.00001 2.09437 A60 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A61 2.09366 0.00000 -0.00000 0.00000 0.00000 2.09367 A62 2.09979 -0.00000 -0.00000 -0.00001 -0.00001 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00001 2.10857 A64 2.08287 0.00000 0.00000 0.00002 0.00002 2.08289 A65 2.09173 -0.00000 -0.00001 -0.00003 -0.00003 2.09170 A66 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A67 2.14028 -0.00000 -0.00001 0.00000 -0.00001 2.14028 A68 2.04260 0.00000 0.00001 0.00000 0.00001 2.04260 A69 2.09454 -0.00000 -0.00000 0.00000 -0.00000 2.09454 A70 2.08690 -0.00000 0.00000 -0.00002 -0.00002 2.08689 A71 2.10174 0.00000 0.00000 0.00002 0.00002 2.10176 A72 2.06978 0.00000 -0.00000 0.00001 0.00000 2.06979 A73 2.07636 0.00000 -0.00000 0.00000 0.00000 2.07637 A74 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13703 A75 2.06230 0.00000 -0.00000 0.00001 0.00001 2.06231 A76 2.10105 -0.00000 0.00000 -0.00001 -0.00000 2.10105 A77 2.11984 -0.00000 -0.00000 -0.00000 -0.00000 2.11983 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11945 0.00000 -0.00000 -0.00000 -0.00000 2.11945 A80 2.08112 0.00000 -0.00000 0.00001 0.00000 2.08113 A81 2.08272 -0.00000 -0.00000 -0.00001 -0.00001 2.08271 A82 2.05318 0.00000 0.00001 0.00001 0.00001 2.05319 A83 2.14728 0.00000 -0.00001 0.00000 -0.00000 2.14728 A84 3.14139 0.00000 -0.00001 0.00003 0.00002 3.14141 A85 3.14206 -0.00001 0.00010 -0.00024 -0.00013 3.14193 D1 0.00085 -0.00000 0.00002 -0.00001 0.00000 0.00085 D2 3.11766 -0.00000 0.00002 -0.00006 -0.00003 3.11762 D3 0.00671 -0.00000 -0.00001 -0.00002 -0.00003 0.00668 D4 -3.11297 -0.00000 -0.00003 -0.00001 -0.00004 -3.11301 D5 1.27985 -0.00000 0.00002 -0.00017 -0.00015 1.27970 D6 -0.82479 -0.00000 0.00002 -0.00017 -0.00015 -0.82495 D7 -2.92409 0.00000 0.00002 -0.00018 -0.00016 -2.92425 D8 0.00252 -0.00000 0.00005 -0.00016 -0.00011 0.00241 D9 3.11111 -0.00000 -0.00002 -0.00008 -0.00010 3.11102 D10 -0.00334 0.00000 0.00002 0.00000 0.00003 -0.00331 D11 -3.13402 0.00000 -0.00002 0.00004 0.00003 -3.13400 D12 -3.10838 -0.00000 0.00010 -0.00009 0.00001 -3.10836 D13 0.04412 -0.00000 0.00006 -0.00005 0.00001 0.04414 D14 -1.56016 0.00000 -0.00004 -0.00016 -0.00020 -1.56036 D15 2.57756 -0.00000 -0.00003 -0.00022 -0.00026 2.57731 D16 0.53745 -0.00000 -0.00003 -0.00022 -0.00025 0.53720 D17 1.54127 0.00000 -0.00012 -0.00006 -0.00019 1.54108 D18 -0.60419 -0.00000 -0.00012 -0.00012 -0.00024 -0.60443 D19 -2.64430 -0.00000 -0.00012 -0.00012 -0.00024 -2.64454 D20 -0.00098 0.00001 -0.00011 0.00027 0.00016 -0.00082 D21 3.13313 0.00000 0.00001 0.00000 0.00001 3.13314 D22 -0.00093 -0.00001 0.00013 -0.00027 -0.00015 -0.00108 D23 -3.13490 0.00000 0.00000 0.00000 0.00001 -3.13489 D24 0.00252 0.00000 -0.00008 0.00015 0.00007 0.00258 D25 3.13271 0.00000 -0.00004 0.00011 0.00007 3.13278 D26 -0.00822 0.00000 -0.00001 0.00004 0.00003 -0.00819 D27 -3.12482 0.00000 -0.00002 0.00009 0.00006 -3.12476 D28 0.01371 -0.00000 0.00001 -0.00006 -0.00005 0.01365 D29 3.14145 -0.00000 0.00001 0.00001 0.00002 3.14148 D30 0.92801 -0.00000 0.00005 -0.00039 -0.00034 0.92767 D31 3.04410 0.00000 0.00005 -0.00036 -0.00031 3.04378 D32 -1.12546 -0.00001 0.00005 -0.00040 -0.00035 -1.12580 D33 3.05620 0.00000 0.00005 -0.00031 -0.00026 3.05594 D34 -1.11090 0.00001 0.00004 -0.00028 -0.00023 -1.11114 D35 1.00273 -0.00000 0.00005 -0.00032 -0.00027 1.00246 D36 -1.13862 -0.00000 0.00006 -0.00035 -0.00029 -1.13891 D37 0.97747 0.00000 0.00005 -0.00032 -0.00027 0.97720 D38 3.09110 -0.00000 0.00006 -0.00036 -0.00030 3.09080 D39 -1.05421 -0.00000 0.00002 -0.00006 -0.00004 -1.05424 D40 1.07411 -0.00000 0.00002 -0.00006 -0.00004 1.07408 D41 3.13849 -0.00000 0.00002 -0.00008 -0.00005 3.13844 D42 3.11862 0.00000 0.00001 -0.00004 -0.00003 3.11859 D43 -1.03624 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-1.10100 -0.00000 -0.00000 -0.00009 -0.00009 -1.10110 D62 0.98958 0.00000 -0.00000 -0.00007 -0.00008 0.98950 D63 2.36283 0.00000 -0.00008 0.00025 0.00017 2.36300 D64 -0.80602 0.00000 -0.00008 0.00020 0.00013 -0.80589 D65 -1.77139 0.00000 -0.00009 0.00025 0.00016 -1.77122 D66 1.34295 0.00000 -0.00008 0.00020 0.00012 1.34307 D67 0.30208 0.00000 -0.00008 0.00026 0.00018 0.30226 D68 -2.86677 0.00000 -0.00007 0.00021 0.00014 -2.86662 D69 -0.01280 0.00000 0.00001 0.00005 0.00005 -0.01275 D70 -3.13946 -0.00000 -0.00000 -0.00003 -0.00003 -3.13949 D71 3.10458 0.00000 0.00003 0.00004 0.00007 3.10465 D72 -0.02207 -0.00000 0.00002 -0.00004 -0.00002 -0.02209 D73 2.87461 0.00000 0.00033 0.00026 0.00058 2.87519 D74 -0.26806 0.00000 0.00032 0.00027 0.00060 -0.26746 D75 -0.28268 0.00000 0.00033 0.00034 0.00067 -0.28201 D76 2.85783 0.00000 0.00033 0.00035 0.00068 2.85852 D77 3.13071 0.00000 0.00002 0.00004 0.00006 3.13077 D78 -0.02916 0.00000 0.00003 0.00005 0.00009 -0.02907 D79 -0.00981 0.00000 0.00002 0.00002 0.00004 -0.00977 D80 3.11350 0.00000 0.00004 0.00003 0.00007 3.11357 D81 -3.13383 -0.00000 -0.00002 -0.00003 -0.00005 -3.13388 D82 -0.00082 -0.00000 -0.00002 -0.00005 -0.00006 -0.00089 D83 0.00671 -0.00000 -0.00002 -0.00002 -0.00004 0.00668 D84 3.13972 -0.00000 -0.00002 -0.00003 -0.00005 3.13967 D85 0.00622 -0.00000 -0.00001 -0.00001 -0.00002 0.00620 D86 3.13856 0.00000 -0.00000 0.00001 0.00000 3.13856 D87 -3.11733 -0.00000 -0.00002 -0.00002 -0.00005 -3.11738 D88 0.01501 -0.00000 -0.00002 -0.00001 -0.00002 0.01498 D89 3.13871 0.00000 -0.00001 0.00000 -0.00001 3.13871 D90 0.00058 0.00000 -0.00001 -0.00000 -0.00001 0.00057 D91 0.00635 -0.00000 -0.00002 -0.00002 -0.00003 0.00632 D92 -3.13179 -0.00000 -0.00002 -0.00002 -0.00003 -3.13183 D93 3.14142 -0.00000 0.00001 0.00000 0.00001 3.14144 D94 0.00356 -0.00000 0.00001 -0.00000 0.00001 0.00356 D95 -0.00363 -0.00000 0.00001 0.00000 0.00002 -0.00361 D96 -3.14149 -0.00000 0.00001 0.00000 0.00001 -3.14148 D97 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D98 -3.13304 0.00000 0.00001 0.00002 0.00002 -3.13302 D99 3.13777 0.00000 0.00001 0.00001 0.00002 3.13779 D100 0.00481 0.00000 0.00001 0.00002 0.00003 0.00484 D101 -3.12677 -0.00000 0.00001 0.00001 0.00002 -3.12675 D102 0.01502 -0.00000 0.00001 0.00000 0.00001 0.01503 D103 0.00037 0.00000 -0.00001 0.00000 -0.00000 0.00037 D104 -3.14103 0.00000 -0.00000 -0.00000 -0.00001 -3.14104 D105 -0.01169 -0.00000 -0.00001 -0.00002 -0.00004 -0.01172 D106 3.12695 0.00000 -0.00000 -0.00001 -0.00002 3.12693 D107 -3.13846 -0.00000 -0.00000 -0.00002 -0.00002 -3.13848 D108 0.00017 -0.00000 0.00001 -0.00001 0.00000 0.00017 D109 3.14072 -0.00000 0.00000 0.00001 0.00001 3.14073 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00107 0.00000 0.00000 0.00001 0.00001 -0.00106 D112 3.14074 0.00000 -0.00000 0.00000 0.00000 3.14074 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00001 -0.00001 0.00058 D115 0.00038 -0.00000 0.00000 0.00001 0.00001 0.00039 D116 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D117 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D118 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D119 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D120 0.00079 0.00000 0.00000 0.00001 0.00001 0.00080 D121 3.13824 0.00000 0.00000 0.00002 0.00002 3.13826 D122 -0.00044 0.00000 -0.00000 0.00001 0.00001 -0.00044 D123 -0.00397 0.00000 0.00000 0.00001 0.00001 -0.00396 D124 3.14053 0.00000 -0.00001 0.00000 -0.00000 3.14053 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003181 0.000006 NO RMS Displacement 0.000554 0.000004 NO Predicted change in Energy=-1.300743D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964418 7.976766 6.695404 2 9 0 -1.994663 10.815077 2.800235 3 9 0 2.387248 9.360303 -0.035894 4 8 0 1.081072 8.426328 4.479695 5 7 0 1.111600 11.204187 5.090555 6 7 0 2.122537 10.931535 5.940421 7 7 0 2.690727 12.623524 4.552836 8 7 0 -0.489719 7.380719 6.490393 9 7 0 3.765466 4.212243 11.970360 10 6 0 3.042572 11.807421 5.578591 11 6 0 1.467375 12.209925 4.272250 12 6 0 -0.110453 10.433818 5.116232 13 6 0 -0.055230 9.193620 4.184264 14 6 0 -1.352857 8.342693 4.378974 15 6 0 -1.365938 7.118800 3.456091 16 6 0 -1.475985 7.894107 5.808424 17 6 0 -2.183898 7.277538 8.050542 18 6 0 -0.864668 7.031801 7.769182 19 6 0 2.980367 4.692314 11.260074 20 6 0 0.122874 6.437162 8.679377 21 6 0 -0.115113 6.360861 10.059321 22 6 0 0.815721 5.787174 10.908759 23 6 0 2.015122 5.282044 10.387263 24 6 0 2.268373 5.359487 9.011485 25 6 0 1.327762 5.932535 8.170778 26 6 0 0.069078 9.646629 2.734926 27 6 0 1.185529 9.289481 1.978399 28 6 0 1.300109 9.720021 0.665926 29 6 0 0.336313 10.505815 0.054513 30 6 0 -0.782214 10.869102 0.796941 31 6 0 -0.894903 10.438593 2.108509 32 1 0 4.000112 11.862321 6.079206 33 1 0 0.812427 12.606656 3.508991 34 1 0 0.897926 7.979675 5.329479 35 1 0 -2.211516 8.977072 4.142356 36 1 0 -2.733844 7.070276 8.957388 37 1 0 -1.028754 6.768045 10.479728 38 1 0 0.624216 5.735121 11.975066 39 1 0 3.196527 4.968368 8.608683 40 1 0 1.518382 5.986212 7.104781 41 1 0 1.958451 8.675450 2.423493 42 1 0 0.459908 10.823562 -0.974629 43 1 0 -1.569002 11.481977 0.371155 44 1 0 -0.941705 11.084216 4.839222 45 1 0 -0.251423 10.109511 6.148747 46 1 0 -0.485077 6.498731 3.638169 47 1 0 -2.260428 6.517012 3.635547 48 1 0 -1.365345 7.427182 2.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710045 5.418592 0.000000 4 O 4.634378 4.241092 4.792594 0.000000 5 N 5.441113 3.878897 5.595325 2.844395 0.000000 6 N 5.931085 5.179351 6.185078 3.081303 1.348557 7 N 7.626509 5.319302 5.638896 4.495865 2.190275 8 N 2.553710 5.260888 7.401900 2.757461 4.375235 9 N 9.342812 12.683364 13.135911 9.004140 10.161792 10 C 7.211458 5.837615 6.159568 4.060400 2.081039 11 C 6.590304 4.012249 5.246581 3.808919 1.344510 12 C 4.083627 3.009892 5.825405 2.419696 1.444832 13 C 4.031121 2.882024 4.878854 1.402569 2.495042 14 C 2.845502 3.002835 5.874945 2.437447 3.842921 15 C 3.712734 3.806299 5.595060 2.957237 5.049758 16 C 1.734647 4.224961 7.157539 2.930413 4.262342 17 C 1.713046 6.333697 9.519650 4.972997 5.919494 18 C 2.540651 6.346693 8.770183 4.068333 5.337555 19 C 8.183172 11.567543 12.236863 7.970177 9.162956 20 C 3.979685 7.629838 9.467212 4.744708 6.048285 21 C 4.695276 8.721645 10.824594 6.068710 7.046366 22 C 6.069277 9.946167 11.619914 6.954740 7.955066 23 C 6.759228 10.210575 11.198789 6.757095 7.996452 24 C 6.292573 9.301429 9.893217 5.599314 7.132485 25 C 4.977792 7.982510 8.956650 4.461384 6.109404 26 C 5.260791 2.372459 3.623996 2.357432 3.010286 27 C 6.418366 3.621668 2.346598 2.648099 3.654734 28 C 7.588132 4.075531 1.343063 4.033169 4.670720 29 C 7.835328 3.614980 2.350895 4.945824 5.143006 30 C 6.922391 2.342251 3.607711 4.796004 4.704671 31 C 5.602062 1.352664 4.066163 3.684591 3.674886 32 H 7.998870 6.912721 6.801167 4.783856 3.123151 33 H 6.771534 3.404680 5.058169 4.299951 2.134893 34 H 4.096762 4.775317 5.736850 0.977330 3.240404 35 H 2.843506 2.286171 6.225213 3.355332 4.111231 36 H 2.447745 7.244340 10.599478 6.036737 6.843176 37 H 4.419152 8.734190 11.356373 6.572798 7.300936 38 H 6.765951 10.809348 12.669388 7.976960 8.805948 39 H 7.118169 9.740151 9.729992 5.786292 7.457183 40 H 4.921929 7.361287 7.945355 3.610606 5.608015 41 H 6.555306 4.510771 2.588721 2.249406 3.771589 42 H 8.869029 4.502732 2.595570 5.990178 6.111958 43 H 7.364090 2.554676 4.507671 5.765413 5.434660 44 H 4.146447 2.310547 6.149842 3.359353 2.072106 45 H 3.493963 3.840475 6.765626 2.719262 2.043507 46 H 4.204569 4.648852 5.471525 2.622331 5.176883 47 H 3.462544 4.386541 6.569983 3.940013 5.954597 48 H 4.609007 3.468128 4.877538 3.357999 5.253418 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442369 6.430893 0.000000 9 N 9.176506 11.266072 7.627312 0.000000 10 C 1.320819 1.357200 5.736215 9.953091 0.000000 11 C 2.201434 1.321508 5.663180 11.336006 2.085613 12 C 2.431719 3.599839 3.369507 10.035428 3.470177 13 C 3.293494 4.409124 2.965405 10.001757 4.286313 14 C 4.606363 5.891207 2.475579 10.044251 5.723917 15 C 5.733960 6.925415 3.169124 10.357227 6.776661 16 C 4.710919 6.426927 1.304365 8.888104 5.981991 17 C 6.029070 8.035888 2.305418 7.756026 7.344820 18 C 5.241726 7.365670 1.377546 6.858422 6.547654 19 C 8.243935 10.391104 6.482197 1.162478 9.105377 20 C 5.630268 7.867229 2.461142 5.389742 6.854138 21 C 6.547021 8.798584 3.730642 4.829858 7.727415 22 C 7.270255 9.520982 4.874989 3.508333 8.343437 23 C 7.190458 9.401826 5.085692 2.591211 8.170651 24 C 6.363994 8.533709 4.248336 3.508903 7.345748 25 C 5.531380 7.727647 2.867781 4.831008 6.646375 26 C 4.017820 4.363456 4.421553 11.335302 4.647270 27 C 4.389983 4.473164 5.177637 11.501031 4.769698 28 C 5.473979 5.047001 6.526885 12.814204 5.614952 29 C 6.165692 5.501170 7.202021 13.905235 6.287564 30 C 5.907357 5.407963 6.683544 13.778260 6.194643 31 C 4.902192 4.858539 5.358701 12.559561 5.423916 32 H 2.100217 2.150285 6.357076 9.658388 1.081902 33 H 3.230212 2.148932 6.155872 12.279307 3.145722 34 H 3.253675 5.038120 1.905788 8.155834 4.394679 35 H 5.083009 6.123487 3.320573 10.941003 6.138329 36 H 6.898974 8.925504 3.349408 7.712806 8.199012 37 H 6.918858 9.124102 4.071944 5.633707 8.123556 38 H 8.103371 10.334896 5.833565 3.490936 9.145282 39 H 6.620607 8.677969 4.888251 3.492318 7.481832 40 H 5.116342 7.206992 2.520832 5.645371 6.207970 41 H 4.181582 4.545065 4.920320 10.692437 4.575937 42 H 7.112940 6.226499 8.275356 14.906676 7.112160 43 H 6.704265 6.077407 7.445149 14.691737 6.963470 44 H 3.259683 3.955509 4.080018 10.965154 4.116328 45 H 2.520875 4.186102 2.760401 9.208927 3.749451 46 H 5.634693 6.959558 2.985482 9.629152 6.662713 47 H 6.634067 7.914850 3.468652 10.540042 7.738583 48 H 6.076635 6.932174 4.175734 11.318318 6.976416 11 12 13 14 15 11 C 0.000000 12 C 2.521191 0.000000 13 C 3.379965 1.552322 0.000000 14 C 4.787545 2.541638 1.563913 0.000000 15 C 5.883309 3.914288 2.559896 1.532905 0.000000 16 C 5.445134 2.965458 2.518963 1.503235 2.479250 17 C 7.206645 4.782411 4.811518 3.912237 4.669394 18 C 6.669328 4.379579 4.263836 3.667462 4.342994 19 C 10.374647 8.959065 8.918728 8.913565 9.256369 20 C 7.386152 5.359450 5.275967 4.929736 5.473930 21 C 8.378903 6.404931 6.522608 6.142150 6.763260 22 C 9.258490 7.483480 7.588232 7.339721 7.878777 23 C 9.256832 7.670894 7.619973 7.537267 7.927571 24 C 8.368420 6.825002 6.588003 6.593404 6.867736 25 C 7.390780 5.626745 5.332883 5.231859 5.558013 26 C 3.299861 2.514461 1.523564 2.534766 2.994874 27 C 3.724269 3.582607 2.532689 3.619747 3.661340 28 C 4.385564 4.722755 3.806933 4.766758 4.653942 29 C 4.687494 5.081907 4.350863 5.121851 5.093158 30 C 4.351578 4.392836 3.848337 4.420332 4.634283 31 C 3.660567 3.108341 2.561984 3.123705 3.613707 32 H 3.130603 4.456982 5.211389 6.628186 7.627334 33 H 1.081164 2.855898 3.585754 4.860731 5.904628 34 H 4.397388 2.661789 1.921897 2.470074 3.061988 35 H 4.899229 2.735874 2.167537 1.093490 2.153866 36 H 8.125069 5.740216 5.870799 4.948539 5.669020 37 H 8.624240 6.561118 6.816454 6.309022 7.040469 38 H 10.097890 8.346323 8.550992 8.270965 8.857100 39 H 8.615960 7.280417 6.928360 7.069186 7.210385 40 H 6.838160 5.136986 4.614449 4.607280 4.786961 41 H 4.018901 3.824012 2.724652 3.859973 3.813264 42 H 5.519668 6.129910 5.434727 6.172673 6.057248 43 H 4.996802 5.073633 4.697646 5.095531 5.347465 44 H 2.718887 1.091206 2.188415 2.810129 4.221084 45 H 3.299583 1.091392 2.176360 2.732563 4.175751 46 H 6.068926 4.220180 2.783059 2.168415 1.092498 47 H 6.834557 4.707036 3.511157 2.170133 1.092917 48 H 5.863041 4.236794 2.827130 2.173474 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430718 0.000000 18 C 2.227522 1.371101 0.000000 19 C 7.735053 6.607127 5.695948 0.000000 20 C 3.594636 2.534337 1.468771 4.227264 0.000000 21 C 4.719422 3.025783 2.501346 3.715893 1.402393 22 C 5.975324 4.403215 3.772234 2.451089 2.423358 23 C 6.322695 5.203272 4.267223 1.428733 2.798531 24 C 5.541130 4.942170 3.762432 2.451165 2.423808 25 C 4.158062 3.762346 2.485239 3.716585 1.401812 26 C 3.860692 6.240534 5.749169 10.281001 6.755743 27 C 4.868246 7.229929 6.544738 10.512131 7.359896 28 C 6.122577 8.522710 7.897407 11.846395 8.739476 29 C 6.573655 8.983859 8.545599 12.897769 9.538752 30 C 5.869146 8.214547 7.958883 12.719547 9.088128 31 C 4.527851 6.852849 6.606843 11.479921 7.760388 32 H 6.768138 7.946596 7.060881 8.904509 7.157250 33 H 5.721218 7.615980 7.213937 11.287872 8.079049 34 H 2.423255 4.170710 3.155528 7.093325 3.768537 35 H 2.118868 4.261818 4.330351 9.796771 5.699568 36 H 3.489539 1.080633 2.215204 6.603732 2.939210 37 H 4.825880 2.737679 2.728288 4.581556 2.162636 38 H 6.862910 5.066206 4.646247 2.673969 3.406724 39 H 6.183346 5.881561 4.632043 2.674473 3.407300 40 H 3.779793 4.033468 2.685817 4.591082 2.151779 41 H 4.885040 7.125791 6.264821 9.746531 6.893139 42 H 7.638010 10.050757 9.622172 13.915203 10.609144 43 H 6.515010 8.776582 8.662041 13.614876 9.866061 44 H 3.376626 5.132876 5.001267 9.872508 6.121701 45 H 2.554092 3.920632 3.531880 8.118877 4.475526 46 H 2.763870 4.791823 4.182526 8.565389 5.078107 47 H 2.689449 4.480674 4.393187 9.430211 5.579133 48 H 3.434350 5.703804 5.399243 10.233677 6.521356 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410248 1.402027 0.000000 24 C 2.789573 2.427501 1.401034 0.000000 25 C 2.414942 2.789240 2.410064 1.385613 0.000000 26 C 8.029754 9.069973 9.021915 7.912754 6.702780 27 C 8.693089 9.599700 9.351833 8.129066 7.045202 28 C 10.075846 10.982602 10.710335 9.465735 8.406463 29 C 10.838848 11.845255 11.699227 10.509277 9.368651 30 C 10.322836 11.429272 11.446160 10.350878 9.121138 31 C 8.969470 10.099819 10.178213 9.135355 7.873747 32 H 7.939928 8.388823 8.111695 7.340575 6.832166 33 H 9.098193 10.062898 10.119636 9.215133 8.157311 34 H 5.100805 5.995180 5.840079 4.722360 3.528246 35 H 6.800731 8.069933 8.397414 7.540871 6.166350 36 H 2.928357 4.248954 5.272096 5.286955 4.290670 37 H 1.085025 2.132665 3.388500 3.874380 3.403306 38 H 2.146680 1.084617 2.158939 3.409863 3.873830 39 H 3.874319 3.410136 2.158113 1.084755 2.147944 40 H 3.396760 3.873448 3.393714 2.142614 1.084236 41 H 8.243960 9.035913 8.656792 7.381959 6.399425 42 H 11.916141 12.911496 12.736550 11.526020 10.407391 43 H 11.054419 12.213058 12.312901 11.263465 10.001083 44 H 7.088214 8.245391 8.555044 7.777204 6.541373 45 H 5.418814 6.517600 6.812245 6.091582 4.901996 46 H 6.433279 7.420234 7.299424 6.144257 4.914418 47 H 6.774337 7.930635 8.086479 7.123947 5.812490 48 H 7.826012 8.928248 8.927576 7.815908 6.534458 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408649 1.386029 0.000000 29 C 2.827408 2.429398 1.385714 0.000000 30 C 2.444366 2.786226 2.381937 1.390784 0.000000 31 C 1.396017 2.380248 2.723136 2.395686 1.385008 32 H 5.616630 5.599822 6.417403 7.180562 7.194404 33 H 3.148571 3.672270 4.080871 4.071073 3.594049 34 H 3.193341 3.609439 4.993924 5.875548 5.631657 35 H 2.762295 4.039830 4.996904 5.053608 4.100547 36 H 7.294723 8.306181 9.593866 10.024469 9.210474 37 H 8.335073 9.139655 10.509447 11.158829 10.518356 38 H 10.049291 10.624589 12.009700 12.842975 12.380884 39 H 8.134377 8.165587 9.447857 10.583855 10.567514 40 H 5.881731 6.107550 7.446329 8.457563 8.302060 41 H 2.147070 1.082844 2.147925 3.404943 3.868982 42 H 3.911358 3.405922 2.148293 1.084146 2.164117 43 H 3.411630 3.870105 3.379819 2.164111 1.084410 44 H 2.741605 3.991304 4.929823 4.986113 4.051141 45 H 3.459936 4.486545 5.711417 6.135323 5.431441 46 H 3.321475 3.651581 4.732634 5.438198 5.221207 47 H 4.004025 4.723065 5.635188 5.956292 5.402174 48 H 2.662809 3.187392 3.923742 4.232187 3.844685 31 32 33 34 35 31 C 0.000000 32 H 6.461781 0.000000 33 H 3.094644 4.161895 0.000000 34 H 4.431158 5.025991 4.972970 0.000000 35 H 2.829496 7.117610 4.766473 3.474578 0.000000 36 H 7.850758 8.751788 8.538886 5.213298 5.205115 37 H 9.141562 8.402722 9.277419 5.630738 6.814764 38 H 11.035367 9.148794 10.905404 7.019741 8.938846 39 H 9.429497 7.387191 9.488637 5.010461 8.078658 40 H 7.114096 6.460607 7.566924 2.740539 5.624352 41 H 3.368904 5.262012 4.236278 3.170737 4.520409 42 H 3.389610 7.960443 4.838031 6.929743 6.060493 43 H 2.135757 7.983830 4.096599 6.552620 4.572672 44 H 2.806388 5.154082 2.676625 3.641808 2.556970 45 H 4.104375 4.599210 3.786268 2.555074 3.024895 46 H 4.246213 7.405652 6.245554 2.639398 3.062183 47 H 4.424398 8.587093 6.822186 3.870916 2.512199 48 H 3.062591 7.870076 5.725587 3.736854 2.475274 36 37 38 39 40 36 H 0.000000 37 H 2.305687 0.000000 38 H 4.708034 2.456680 0.000000 39 H 6.301500 4.959097 4.305488 0.000000 40 H 4.763273 4.299934 4.958050 2.472630 0.000000 41 H 8.202805 8.801393 10.082573 7.316548 5.416652 42 H 11.087478 12.241962 13.914519 11.559077 9.476138 43 H 9.723341 11.166749 13.133442 11.532313 9.223724 44 H 6.023518 7.102973 9.054567 8.290802 6.097083 45 H 4.825746 5.525128 7.338121 6.661155 4.587788 46 H 5.803249 6.868409 8.444968 6.371988 4.036573 47 H 5.371426 6.958654 8.858900 7.543789 5.157203 48 H 6.700579 8.105824 9.917395 8.081328 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290367 0.000000 43 H 4.952939 2.522127 0.000000 44 H 4.477589 5.986095 4.529386 0.000000 45 H 4.562631 7.194328 6.082783 1.772398 0.000000 46 H 3.490613 6.393361 6.056485 4.762111 4.404013 47 H 4.891511 6.870249 5.982073 4.903796 4.822689 48 H 3.550499 5.129086 4.542093 4.411957 4.736104 46 47 48 46 H 0.000000 47 H 1.775447 0.000000 48 H 1.775047 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303399 0.0724274 0.0656476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9667733686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000243 -0.000126 0.000205 Rot= 1.000000 0.000006 -0.000006 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3160 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1505. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143208 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008113 -0.000000877 -0.000001897 2 9 -0.000005596 0.000002784 0.000001624 3 9 -0.000007332 0.000002614 0.000004753 4 8 -0.000008971 0.000001303 0.000008357 5 7 0.000008077 -0.000013935 0.000009533 6 7 -0.000004725 -0.000009430 -0.000005679 7 7 -0.000002885 -0.000006838 -0.000001792 8 7 0.000011943 -0.000005655 0.000007031 9 7 0.000000677 -0.000003393 -0.000000934 10 6 -0.000004705 0.000011599 0.000000118 11 6 0.000005440 0.000011983 -0.000003718 12 6 0.000000034 0.000017009 0.000007119 13 6 0.000003149 -0.000017510 0.000007848 14 6 0.000011374 0.000009914 0.000001749 15 6 -0.000008497 -0.000001390 -0.000002026 16 6 -0.000023407 0.000000189 -0.000000298 17 6 0.000000744 -0.000003093 0.000006872 18 6 -0.000002086 0.000003994 -0.000008897 19 6 -0.000004684 0.000001755 -0.000001898 20 6 0.000000229 -0.000000042 -0.000004244 21 6 0.000001841 -0.000003674 0.000007213 22 6 -0.000009404 0.000003538 -0.000000352 23 6 0.000008560 -0.000005671 -0.000003418 24 6 -0.000001987 -0.000000730 -0.000000110 25 6 0.000000253 0.000000299 -0.000002037 26 6 0.000004615 0.000002379 -0.000006320 27 6 -0.000003454 -0.000001142 0.000002833 28 6 0.000009128 -0.000000817 -0.000012549 29 6 -0.000000473 0.000000743 0.000003529 30 6 -0.000002034 0.000001071 0.000004756 31 6 0.000004943 -0.000000318 -0.000008274 32 1 -0.000000364 -0.000002671 0.000000995 33 1 0.000003191 -0.000001403 -0.000000759 34 1 0.000002594 0.000006246 -0.000012137 35 1 0.000002101 0.000003082 -0.000000259 36 1 -0.000003007 0.000001629 -0.000000937 37 1 0.000000367 -0.000000905 -0.000000069 38 1 -0.000000238 -0.000001389 0.000000081 39 1 0.000000354 -0.000001420 -0.000002082 40 1 0.000001087 -0.000001460 0.000000258 41 1 -0.000000973 0.000000736 0.000002110 42 1 0.000000498 0.000001158 -0.000000016 43 1 0.000000158 0.000001498 0.000000625 44 1 0.000001799 -0.000001183 0.000004517 45 1 0.000000190 -0.000001707 -0.000000762 46 1 0.000001857 0.000000499 0.000000963 47 1 0.000001617 0.000001437 0.000000100 48 1 -0.000000110 -0.000000808 -0.000001520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023407 RMS 0.000005479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013842 RMS 0.000002780 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.56D-08 DEPred=-1.30D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.79D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00158 0.00284 0.00331 0.00387 0.00750 Eigenvalues --- 0.00886 0.00960 0.01314 0.01591 0.01635 Eigenvalues --- 0.01803 0.01883 0.02049 0.02073 0.02078 Eigenvalues --- 0.02138 0.02148 0.02181 0.02182 0.02185 Eigenvalues --- 0.02193 0.02210 0.02216 0.02218 0.02236 Eigenvalues --- 0.02244 0.02261 0.02268 0.02277 0.02413 Eigenvalues --- 0.02482 0.02484 0.02622 0.03113 0.04523 Eigenvalues --- 0.04689 0.04942 0.05188 0.05462 0.05562 Eigenvalues --- 0.05639 0.05932 0.06218 0.06581 0.07000 Eigenvalues --- 0.07345 0.08440 0.08552 0.09666 0.12762 Eigenvalues --- 0.15512 0.15604 0.15752 0.15945 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16014 Eigenvalues --- 0.16026 0.16058 0.16203 0.16829 0.18417 Eigenvalues --- 0.19140 0.19591 0.20733 0.22029 0.22342 Eigenvalues --- 0.22790 0.22865 0.23032 0.23452 0.23755 Eigenvalues --- 0.23964 0.24636 0.24887 0.24974 0.25023 Eigenvalues --- 0.25035 0.25089 0.25823 0.25950 0.27001 Eigenvalues --- 0.27801 0.28916 0.29456 0.29944 0.30842 Eigenvalues --- 0.31926 0.33438 0.34278 0.34477 0.34530 Eigenvalues --- 0.34592 0.34691 0.34801 0.34905 0.35325 Eigenvalues --- 0.35419 0.35451 0.35484 0.35485 0.35514 Eigenvalues --- 0.35666 0.35855 0.35968 0.36184 0.36476 Eigenvalues --- 0.40156 0.40395 0.41059 0.41746 0.42462 Eigenvalues --- 0.43109 0.43740 0.45512 0.46636 0.46660 Eigenvalues --- 0.46887 0.47043 0.47327 0.47675 0.47752 Eigenvalues --- 0.48005 0.48143 0.50480 0.51587 0.52400 Eigenvalues --- 0.53799 0.54439 0.56630 0.57004 0.60308 Eigenvalues --- 0.65167 0.67855 1.26448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.42576727D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51747 -0.49086 -0.02662 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035780 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27801 -0.00001 -0.00002 -0.00002 -0.00003 3.27798 R2 3.23719 -0.00000 -0.00001 -0.00000 -0.00001 3.23718 R3 2.55616 0.00001 -0.00000 0.00001 0.00001 2.55617 R4 2.53802 -0.00001 -0.00000 -0.00001 -0.00001 2.53801 R5 2.65047 -0.00001 0.00001 -0.00002 -0.00001 2.65046 R6 1.84689 -0.00001 0.00001 -0.00001 -0.00000 1.84689 R7 2.54840 -0.00001 0.00000 -0.00001 -0.00001 2.54839 R8 2.54076 0.00001 0.00000 0.00001 0.00001 2.54077 R9 2.73034 -0.00001 0.00000 -0.00002 -0.00002 2.73032 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56474 -0.00000 -0.00000 -0.00000 -0.00001 2.56473 R12 2.49729 -0.00001 0.00000 -0.00001 -0.00001 2.49728 R13 2.46489 0.00001 0.00001 0.00001 0.00002 2.46491 R14 2.60318 -0.00000 0.00000 -0.00001 -0.00000 2.60318 R15 2.19676 0.00000 0.00000 -0.00000 0.00000 2.19676 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93346 0.00001 -0.00000 0.00002 0.00002 2.93348 R19 2.06208 -0.00000 0.00000 -0.00001 -0.00001 2.06208 R20 2.06243 -0.00000 -0.00000 0.00000 -0.00000 2.06243 R21 2.95537 -0.00001 0.00001 -0.00002 -0.00001 2.95536 R22 2.87912 0.00001 0.00000 0.00003 0.00003 2.87915 R23 2.89677 0.00000 0.00000 0.00001 0.00001 2.89678 R24 2.84070 0.00000 0.00000 0.00001 0.00001 2.84071 R25 2.06640 -0.00000 0.00000 -0.00000 0.00000 2.06640 R26 2.06452 0.00000 0.00000 0.00000 0.00001 2.06453 R27 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69991 -0.00000 -0.00000 -0.00000 -0.00001 2.69991 R33 2.65014 0.00001 0.00001 0.00000 0.00001 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61651 -0.00001 -0.00000 -0.00001 -0.00001 2.61650 R36 2.05040 -0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.64945 0.00001 0.00000 0.00001 0.00001 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64757 0.00000 -0.00000 -0.00000 -0.00000 2.64757 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R43 2.63639 -0.00000 -0.00000 -0.00000 -0.00001 2.63638 R44 2.63809 0.00000 0.00000 0.00001 0.00001 2.63810 R45 2.61922 0.00001 0.00000 0.00001 0.00001 2.61923 R46 2.04628 0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 -0.00000 -0.00001 -0.00001 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56488 0.00000 0.00000 0.00001 0.00001 1.56489 A2 1.85599 0.00000 -0.00001 -0.00000 -0.00001 1.85598 A3 1.91392 0.00000 -0.00001 0.00001 0.00001 1.91393 A4 2.11187 -0.00000 0.00000 -0.00001 -0.00001 2.11186 A5 2.25683 -0.00000 0.00001 -0.00001 0.00000 2.25683 A6 1.78796 -0.00000 0.00001 -0.00002 -0.00001 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00001 -0.00001 -0.00000 1.95977 A9 2.01000 0.00000 -0.00001 0.00001 0.00001 2.01001 A10 2.12162 -0.00000 0.00000 -0.00002 -0.00001 2.12160 A11 2.15154 0.00000 0.00000 0.00000 0.00001 2.15155 A12 1.92821 -0.00000 0.00000 -0.00001 -0.00001 1.92820 A13 2.14582 0.00000 -0.00000 0.00001 0.00001 2.14583 A14 2.20910 -0.00000 -0.00000 0.00000 -0.00000 2.20909 A15 1.96625 -0.00001 0.00000 -0.00003 -0.00003 1.96622 A16 1.89864 0.00000 0.00003 0.00001 0.00003 1.89867 A17 1.85928 0.00000 -0.00001 0.00000 -0.00001 1.85927 A18 1.92931 0.00000 0.00001 0.00002 0.00002 1.92933 A19 1.91259 -0.00000 -0.00002 0.00000 -0.00001 1.91258 A20 1.89534 -0.00000 -0.00001 -0.00000 -0.00001 1.89533 A21 1.91710 -0.00000 -0.00001 -0.00001 -0.00002 1.91708 A22 1.92659 0.00000 0.00001 0.00000 0.00002 1.92660 A23 1.87228 -0.00000 0.00001 -0.00002 -0.00001 1.87227 A24 1.90756 0.00000 -0.00000 0.00001 0.00001 1.90757 A25 1.91397 0.00000 -0.00001 0.00001 0.00001 1.91397 A26 1.92614 -0.00000 -0.00001 0.00000 -0.00001 1.92614 A27 1.94609 0.00000 -0.00000 0.00001 0.00001 1.94610 A28 1.92700 0.00001 -0.00001 0.00004 0.00004 1.92704 A29 1.88488 -0.00000 -0.00000 -0.00002 -0.00003 1.88485 A30 1.91085 -0.00001 0.00000 -0.00003 -0.00003 1.91083 A31 1.90309 0.00000 0.00001 0.00000 0.00001 1.90311 A32 1.89080 0.00000 -0.00000 -0.00000 -0.00000 1.89080 A33 1.92403 -0.00000 -0.00001 -0.00002 -0.00003 1.92400 A34 1.92597 0.00000 0.00001 0.00000 0.00001 1.92599 A35 1.93077 0.00000 0.00000 0.00002 0.00002 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89613 -0.00000 -0.00000 -0.00000 -0.00001 1.89612 A38 1.88953 -0.00000 -0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 -0.00000 -0.00000 -0.00000 1.98255 A40 2.14396 0.00000 0.00002 0.00000 0.00002 2.14398 A41 2.15639 -0.00000 -0.00001 -0.00000 -0.00002 2.15637 A42 1.92753 -0.00000 0.00001 -0.00001 -0.00000 1.92753 A43 2.10628 -0.00000 -0.00002 -0.00001 -0.00003 2.10625 A44 2.24912 0.00001 0.00001 0.00002 0.00003 2.24915 A45 1.98995 0.00000 -0.00002 0.00001 -0.00000 1.98995 A46 2.08841 -0.00000 0.00000 -0.00001 -0.00000 2.08841 A47 2.20473 -0.00000 0.00001 -0.00001 0.00000 2.20473 A48 2.11496 -0.00000 -0.00000 -0.00000 -0.00001 2.11496 A49 2.09302 0.00000 0.00002 0.00000 0.00002 2.09304 A50 2.07520 0.00000 -0.00001 0.00000 -0.00001 2.07519 A51 2.10846 0.00000 0.00001 0.00000 0.00001 2.10846 A52 2.09872 0.00000 0.00001 -0.00000 0.00001 2.09872 A53 2.07587 -0.00000 -0.00002 0.00000 -0.00001 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 0.00000 -0.00000 0.00000 0.00000 2.09939 A56 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A58 2.09507 0.00000 0.00001 0.00001 0.00001 2.09508 A59 2.09437 0.00000 -0.00000 -0.00000 -0.00001 2.09436 A60 2.08973 0.00000 0.00000 0.00000 0.00001 2.08974 A61 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A62 2.09978 -0.00000 -0.00000 -0.00000 -0.00001 2.09977 A63 2.10857 -0.00000 0.00001 -0.00000 0.00000 2.10857 A64 2.08289 0.00000 0.00001 0.00001 0.00002 2.08291 A65 2.09170 -0.00000 -0.00002 -0.00000 -0.00002 2.09167 A66 2.10021 -0.00000 -0.00000 -0.00002 -0.00002 2.10019 A67 2.14028 0.00000 -0.00000 0.00002 0.00002 2.14030 A68 2.04260 -0.00000 0.00000 -0.00001 -0.00000 2.04260 A69 2.09454 0.00000 -0.00000 0.00001 0.00000 2.09454 A70 2.08689 -0.00000 -0.00001 -0.00001 -0.00002 2.08687 A71 2.10176 0.00000 0.00001 0.00001 0.00002 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13703 -0.00000 -0.00000 -0.00001 -0.00001 2.13702 A75 2.06231 0.00000 0.00000 0.00000 0.00001 2.06231 A76 2.10105 -0.00000 -0.00000 -0.00000 -0.00001 2.10104 A77 2.11983 -0.00000 -0.00000 -0.00000 -0.00000 2.11983 A78 2.08261 0.00000 -0.00000 0.00000 -0.00000 2.08261 A79 2.11945 -0.00000 -0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08271 0.00000 -0.00001 0.00001 0.00001 2.08272 A82 2.05319 -0.00000 0.00001 -0.00001 -0.00001 2.05318 A83 2.14728 0.00000 -0.00000 0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00001 0.00001 0.00002 3.14143 A85 3.14193 0.00000 -0.00006 0.00006 -0.00000 3.14193 D1 0.00085 -0.00000 0.00000 0.00000 0.00001 0.00086 D2 3.11762 -0.00000 -0.00002 -0.00003 -0.00004 3.11758 D3 0.00668 0.00000 -0.00002 -0.00000 -0.00002 0.00666 D4 -3.11301 -0.00000 -0.00002 -0.00000 -0.00003 -3.11304 D5 1.27970 -0.00000 -0.00008 -0.00001 -0.00008 1.27962 D6 -0.82495 -0.00000 -0.00008 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0.00001 0.00000 0.00058 D115 0.00039 -0.00000 0.00000 -0.00002 -0.00002 0.00038 D116 -3.14121 -0.00000 0.00000 -0.00001 -0.00001 -3.14122 D117 0.00015 0.00000 -0.00000 0.00001 0.00001 0.00016 D118 -3.14080 0.00000 0.00000 0.00001 0.00001 -3.14079 D119 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 0.00000 0.00001 0.00081 D121 3.13826 0.00000 0.00001 0.00001 0.00002 3.13828 D122 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00043 D123 -0.00396 0.00000 0.00001 0.00001 0.00001 -0.00395 D124 3.14053 0.00000 -0.00000 0.00001 0.00001 3.14053 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002191 0.000006 NO RMS Displacement 0.000358 0.000004 NO Predicted change in Energy=-5.945903D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964552 7.976552 6.695387 2 9 0 -1.994717 10.815135 2.800203 3 9 0 2.387145 9.360199 -0.035923 4 8 0 1.080985 8.426276 4.479654 5 7 0 1.111790 11.204043 5.090552 6 7 0 2.122595 10.931428 5.940578 7 7 0 2.691120 12.623127 4.552770 8 7 0 -0.489778 7.380835 6.490429 9 7 0 3.765646 4.212620 11.970373 10 6 0 3.042737 11.807204 5.578742 11 6 0 1.467785 12.209569 4.272071 12 6 0 -0.110357 10.433839 5.116257 13 6 0 -0.055277 9.193634 4.184273 14 6 0 -1.352958 8.342811 4.379026 15 6 0 -1.366203 7.118940 3.456104 16 6 0 -1.476091 7.894157 5.808460 17 6 0 -2.184004 7.277328 8.050504 18 6 0 -0.864734 7.031757 7.769170 19 6 0 2.980495 4.692614 11.260092 20 6 0 0.122852 6.437183 8.679359 21 6 0 -0.115368 6.360368 10.059240 22 6 0 0.815512 5.786777 10.908683 23 6 0 2.015206 5.282243 10.387268 24 6 0 2.268680 5.360185 9.011562 25 6 0 1.328019 5.933138 8.170844 26 6 0 0.069011 9.646635 2.734914 27 6 0 1.185438 9.289434 1.978381 28 6 0 1.300030 9.719958 0.665898 29 6 0 0.336261 10.505791 0.054495 30 6 0 -0.782253 10.869120 0.796924 31 6 0 -0.894955 10.438622 2.108489 32 1 0 4.000206 11.862109 6.079490 33 1 0 0.812999 12.606188 3.508617 34 1 0 0.897873 7.979701 5.329486 35 1 0 -2.211559 8.977293 4.142472 36 1 0 -2.733983 7.069965 8.957307 37 1 0 -1.029245 6.767064 10.479603 38 1 0 0.623817 5.734325 11.974937 39 1 0 3.197053 4.969528 8.608814 40 1 0 1.518837 5.987175 7.104902 41 1 0 1.958336 8.675390 2.423497 42 1 0 0.459866 10.823531 -0.974649 43 1 0 -1.569021 11.482017 0.371132 44 1 0 -0.941554 11.084325 4.839301 45 1 0 -0.251321 10.109526 6.148771 46 1 0 -0.485331 6.498851 3.638078 47 1 0 -2.260683 6.517167 3.635650 48 1 0 -1.365714 7.427331 2.407777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916359 0.000000 3 F 8.710090 5.418594 0.000000 4 O 4.634446 4.241126 4.792568 0.000000 5 N 5.441393 3.879089 5.595269 2.844317 0.000000 6 N 5.931281 5.179549 6.185250 3.081402 1.348551 7 N 7.626801 5.319530 5.638724 4.495714 2.190272 8 N 2.553702 5.260895 7.401880 2.757437 4.375111 9 N 9.342816 12.683335 13.135790 9.004064 10.161441 10 C 7.211678 5.837844 6.159716 4.060436 2.081031 11 C 6.590637 4.012451 5.246232 3.808676 1.344517 12 C 4.083912 3.010034 5.825390 2.419684 1.444824 13 C 4.031235 2.882072 4.878855 1.402562 2.495022 14 C 2.845507 3.002819 5.874966 2.437452 3.842903 15 C 3.712569 3.806191 5.595097 2.957281 5.049746 16 C 1.734630 4.225008 7.157562 2.930447 4.262378 17 C 1.713042 6.333843 9.519667 4.973048 5.919685 18 C 2.540646 6.346766 8.770168 4.068344 5.337566 19 C 8.183176 11.567529 12.236763 7.970113 9.162642 20 C 3.979682 7.629878 9.467163 4.744684 6.048181 21 C 4.695253 8.721841 10.824688 6.068856 7.046628 22 C 6.069255 9.946317 11.619974 6.954843 7.955200 23 C 6.759236 10.210578 11.198704 6.757041 7.996191 24 C 6.292595 9.301290 9.892983 5.599081 7.131857 25 C 4.977819 7.982371 8.956423 4.461125 6.108796 26 C 5.260895 2.372472 3.623994 2.357432 3.010305 27 C 6.418428 3.621676 2.346599 2.648079 3.654690 28 C 7.588205 4.075540 1.343056 4.033154 4.670706 29 C 7.835423 3.614978 2.350890 4.945810 5.143041 30 C 6.922517 2.342244 3.607709 4.796004 4.704765 31 C 5.602200 1.352667 4.066162 3.684603 3.674995 32 H 7.999045 6.912957 6.801456 4.783960 3.123139 33 H 6.771921 3.404848 5.057484 4.299581 2.134901 34 H 4.096830 4.775357 5.736839 0.977330 3.240252 35 H 2.843564 2.286125 6.225245 3.355318 4.111194 36 H 2.447722 7.244497 10.599495 6.036798 6.843418 37 H 4.419114 8.734540 11.356600 6.573085 7.301554 38 H 6.765916 10.809583 12.669532 7.977147 8.806287 39 H 7.118200 9.739895 9.729616 5.785915 7.456251 40 H 4.922001 7.361025 7.944975 3.610104 5.607050 41 H 6.555321 4.510769 2.588743 2.249352 3.771459 42 H 8.869124 4.502727 2.595563 5.990162 6.111992 43 H 7.364237 2.554669 4.507667 5.765418 5.434790 44 H 4.146785 2.310743 6.149850 3.359351 2.072120 45 H 3.494279 3.840602 6.765607 2.719251 2.043494 46 H 4.204434 4.648718 5.471446 2.622320 5.176804 47 H 3.462257 4.386483 6.570052 3.940023 5.954587 48 H 4.608853 3.467976 4.877663 3.358110 5.253462 6 7 8 9 10 6 N 0.000000 7 N 2.260769 0.000000 8 N 4.442245 6.430728 0.000000 9 N 9.176079 11.265526 7.627320 0.000000 10 C 1.320821 1.357197 5.736076 9.952550 0.000000 11 C 2.201439 1.321503 5.663023 11.335572 2.085608 12 C 2.431702 3.599829 3.369442 10.035232 3.470162 13 C 3.293579 4.409072 2.965364 10.001665 4.286372 14 C 4.606393 5.891168 2.475581 10.044259 5.723939 15 C 5.734055 6.925361 3.169201 10.357381 6.776736 16 C 4.710946 6.426941 1.304376 8.888121 5.982016 17 C 6.029182 8.036078 2.305418 7.756038 7.344944 18 C 5.241691 7.365647 1.377544 6.858430 6.547610 19 C 8.243545 10.390618 6.482208 1.162478 9.104889 20 C 5.630110 7.867060 2.461140 5.389749 6.853953 21 C 6.547247 8.798848 3.730676 4.829857 7.727645 22 C 7.270349 9.521094 4.875015 3.508340 8.343521 23 C 7.190124 9.401425 5.085704 2.591208 8.170242 24 C 6.363256 8.532854 4.248320 3.508900 7.344894 25 C 5.530673 7.726866 2.867753 4.831007 6.645592 26 C 4.017982 4.363435 4.421536 11.335225 4.647415 27 C 4.390150 4.473038 5.177613 11.500932 4.769835 28 C 5.474168 5.046909 6.526873 12.814101 5.615127 29 C 6.165884 5.501178 7.202009 13.905137 6.287766 30 C 5.907554 5.408072 6.683537 13.778183 6.194864 31 C 4.902384 4.858653 5.358696 12.559500 5.424121 32 H 2.100211 2.150286 6.356936 9.657753 1.081901 33 H 3.230216 2.148926 6.155708 12.278901 3.145715 34 H 3.253624 5.037899 1.905781 8.155758 4.394582 35 H 5.082983 6.123456 3.320559 10.940984 6.138313 36 H 6.899123 8.925766 3.349415 7.712857 8.199184 37 H 6.919449 9.124798 4.072008 5.633698 8.124191 38 H 8.103685 10.335275 5.833603 3.490944 9.145619 39 H 6.619532 8.676696 4.888219 3.492318 7.480573 40 H 5.115253 7.205795 2.520793 5.645352 6.206784 41 H 4.181691 4.544821 4.920271 10.692311 4.575997 42 H 7.113133 6.226508 8.275346 14.906572 7.112367 43 H 6.704469 6.077585 7.445150 14.691671 6.963711 44 H 3.259631 3.955545 4.079970 10.964955 4.116297 45 H 2.520782 4.186092 2.760316 9.208722 3.749381 46 H 5.634760 6.959401 2.985602 9.629371 6.662736 47 H 6.634117 7.914809 3.468687 10.540170 7.738627 48 H 6.076815 6.932186 4.175820 11.318500 6.976585 11 12 13 14 15 11 C 0.000000 12 C 2.521189 0.000000 13 C 3.379836 1.552333 0.000000 14 C 4.787468 2.541647 1.563907 0.000000 15 C 5.883178 3.914308 2.559904 1.532912 0.000000 16 C 5.445152 2.965529 2.518995 1.503241 2.479237 17 C 7.206880 4.782613 4.811595 3.912243 4.669304 18 C 6.669339 4.379635 4.263850 3.667466 4.342996 19 C 10.374263 8.958892 8.918650 8.913575 9.256515 20 C 7.386032 5.359417 5.275940 4.929736 5.473981 21 C 8.379191 6.405176 6.522748 6.142193 6.763240 22 C 9.258636 7.483624 7.588323 7.339755 7.878799 23 C 9.256519 7.670757 7.619909 7.537279 7.927699 24 C 8.367691 6.824601 6.587778 6.593383 6.867947 25 C 7.390098 5.626343 5.332643 5.231830 5.558213 26 C 3.299705 2.514489 1.523581 2.534769 2.994861 27 C 3.723966 3.582598 2.532689 3.619757 3.661363 28 C 4.385292 4.722765 3.806946 4.766781 4.653960 29 C 4.687340 5.081936 4.350877 5.121866 5.093141 30 C 4.351565 4.392897 3.848361 4.420339 4.634230 31 C 3.660585 3.108421 2.562017 3.123704 3.613644 32 H 3.130599 4.456961 5.211483 6.628228 7.627460 33 H 1.081163 2.855905 3.585519 4.860594 5.904369 34 H 4.397125 2.661727 1.921885 2.470114 3.062109 35 H 4.899181 2.735843 2.167510 1.093491 2.153881 36 H 8.125381 5.740447 5.870884 4.948537 5.668902 37 H 8.624933 6.561637 6.816747 6.309106 7.040376 38 H 10.098278 8.346613 8.551166 8.271016 8.857079 39 H 8.614865 7.279809 6.928007 7.069141 7.210666 40 H 6.837084 5.136322 4.614031 4.607236 4.787282 41 H 4.018492 3.823949 2.724619 3.859970 3.813315 42 H 5.519517 6.129938 5.434741 6.172692 6.057234 43 H 4.996884 5.073715 4.697677 5.095539 5.347394 44 H 2.718977 1.091203 2.188438 2.810161 4.221118 45 H 3.299622 1.091392 2.176360 2.732561 4.175766 46 H 6.068682 4.220160 2.783007 2.168401 1.092501 47 H 6.834467 4.707060 3.511164 2.170148 1.092914 48 H 5.862944 4.236847 2.827191 2.173496 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430716 0.000000 18 C 2.227527 1.371103 0.000000 19 C 7.735072 6.607136 5.695956 0.000000 20 C 3.594642 2.534341 1.468771 4.227272 0.000000 21 C 4.719450 3.025737 2.501346 3.715887 1.402398 22 C 5.975347 4.403183 3.772233 2.451088 2.423364 23 C 6.322715 5.203286 4.267234 1.428730 2.798542 24 C 5.541136 4.942212 3.762443 2.451167 2.423811 25 C 4.158063 3.762397 2.485251 3.716589 1.401812 26 C 3.860726 6.240608 5.749191 10.280940 6.755731 27 C 4.868269 7.229965 6.544735 10.512048 7.359859 28 C 6.122609 8.522754 7.897411 11.846312 8.739446 29 C 6.573688 8.983923 8.545614 12.897690 9.538731 30 C 5.869183 8.214640 7.958918 12.719489 9.088128 31 C 4.527892 6.852954 6.606887 11.479876 7.760398 32 H 6.768156 7.946670 7.060805 8.903938 7.157025 33 H 5.721228 7.616267 7.213972 11.287518 8.078954 34 H 2.423312 4.170759 3.155541 7.093260 3.768510 35 H 2.118871 4.261850 4.330357 9.796756 5.699560 36 H 3.489530 1.080632 2.215224 6.603777 2.939247 37 H 4.825929 2.737582 2.728291 4.581541 2.162644 38 H 6.862939 5.066151 4.646245 2.673966 3.406730 39 H 6.183342 5.881617 4.632053 2.674482 3.407301 40 H 3.779807 4.033570 2.685855 4.591072 2.151789 41 H 4.885037 7.125782 6.264781 9.746421 6.893067 42 H 7.638044 10.050820 9.622187 13.915121 10.609123 43 H 6.515053 8.776695 8.662090 13.614828 9.866074 44 H 3.376710 5.133102 5.001334 9.872335 6.121677 45 H 2.554160 3.920867 3.531944 8.118693 4.475487 46 H 2.763881 4.791765 4.182566 8.565602 5.078208 47 H 2.689384 4.480475 4.393115 9.430326 5.579125 48 H 3.434349 5.703724 5.399259 10.233850 6.521423 21 22 23 24 25 21 C 0.000000 22 C 1.384593 0.000000 23 C 2.410249 1.402032 0.000000 24 C 2.789566 2.427499 1.401032 0.000000 25 C 2.414939 2.789239 2.410067 1.385613 0.000000 26 C 8.029900 9.070075 9.021868 7.912553 6.702573 27 C 8.693205 9.599779 9.351763 8.128840 7.044974 28 C 10.075965 10.982683 10.710267 9.465516 8.406247 29 C 10.838977 11.845344 11.699167 10.509070 9.368450 30 C 10.322988 11.429381 11.446120 10.350692 9.120957 31 C 8.969635 10.099939 10.178185 9.135180 7.873572 32 H 7.940120 8.388864 8.111215 7.339635 6.831328 33 H 9.098505 10.063069 10.119353 9.214443 8.156666 34 H 5.100928 5.995260 5.840022 4.722145 3.527996 35 H 6.800769 8.069955 8.397405 7.540825 6.166301 36 H 2.928298 4.248924 5.272146 5.287052 4.290776 37 H 1.085024 2.132651 3.388495 3.874372 3.403307 38 H 2.146677 1.084617 2.158943 3.409860 3.873829 39 H 3.874314 3.410137 2.158113 1.084756 2.147941 40 H 3.396765 3.873445 3.393705 2.142599 1.084234 41 H 8.244037 9.035957 8.656692 7.381700 6.399159 42 H 11.916266 12.911582 12.736486 11.525812 10.407193 43 H 11.054584 12.213179 12.312874 11.263294 10.000920 44 H 7.088449 8.245526 8.554912 7.776833 6.541014 45 H 5.419080 6.517749 6.812096 6.091158 4.901562 46 H 6.433301 7.420306 7.299615 6.144547 4.914696 47 H 6.774176 7.930539 8.086569 7.124195 5.812732 48 H 7.826024 8.928301 8.927725 7.816129 6.534657 26 27 28 29 30 26 C 0.000000 27 C 1.395114 0.000000 28 C 2.408654 1.386035 0.000000 29 C 2.827405 2.429395 1.385712 0.000000 30 C 2.444366 2.786226 2.381942 1.390785 0.000000 31 C 1.396023 2.380250 2.723142 2.395683 1.385003 32 H 5.616833 5.600060 6.417689 7.180854 7.194682 33 H 3.148188 3.671674 4.080266 4.070615 3.593816 34 H 3.193350 3.609433 4.993924 5.875549 5.631668 35 H 2.762288 4.039840 4.996936 5.053637 4.100563 36 H 7.294804 8.306221 9.593914 10.024538 9.210574 37 H 8.335364 9.139910 10.509705 11.159102 10.518657 38 H 10.049478 10.624752 12.009867 12.843151 12.381080 39 H 8.134044 8.165221 9.447497 10.583512 10.567199 40 H 5.881363 6.107151 7.445960 8.457223 8.301746 41 H 2.147056 1.082844 2.147939 3.404947 3.868982 42 H 3.911356 3.405919 2.148288 1.084146 2.164118 43 H 3.411634 3.870105 3.379822 2.164111 1.084410 44 H 2.741648 3.991314 4.929856 4.986169 4.051234 45 H 3.459956 4.486533 5.711422 6.135347 5.431495 46 H 3.321377 3.651495 4.732537 5.438074 5.221070 47 H 4.004043 4.723108 5.635244 5.956333 5.402186 48 H 2.662849 3.187504 3.923834 4.232207 3.844631 31 32 33 34 35 31 C 0.000000 32 H 6.462025 0.000000 33 H 3.094481 4.161890 0.000000 34 H 4.431179 5.025939 4.972640 0.000000 35 H 2.829490 7.117600 4.766404 3.474588 0.000000 36 H 7.850871 8.751901 8.539266 5.213355 5.205138 37 H 9.141877 8.403324 9.278140 5.630983 6.814852 38 H 11.035573 9.149100 10.905818 7.019889 8.938888 39 H 9.429196 7.385811 9.487587 5.010126 8.078582 40 H 7.113783 6.459374 7.565898 2.740047 5.624291 41 H 3.368899 5.262194 4.235617 3.170700 4.520403 42 H 3.389606 7.960749 4.837586 6.929743 6.060530 43 H 2.135755 7.984117 4.096535 6.552638 4.572691 44 H 2.806499 5.154028 2.676797 3.641766 2.556964 45 H 4.104443 4.599111 3.786359 2.555001 3.024851 46 H 4.246083 7.405746 6.245157 2.639513 3.062180 47 H 4.424391 8.587169 6.822011 3.870989 2.512270 48 H 3.062525 7.870313 5.725313 3.737020 2.475278 36 37 38 39 40 36 H 0.000000 37 H 2.305486 0.000000 38 H 4.707956 2.456662 0.000000 39 H 6.301624 4.959091 4.305490 0.000000 40 H 4.763435 4.299948 4.958048 2.472603 0.000000 41 H 8.202799 8.801602 10.082699 7.316145 5.416199 42 H 11.087545 12.242232 13.914692 11.558733 9.475806 43 H 9.723463 11.167065 13.133652 11.532016 9.223439 44 H 6.023775 7.103481 9.054844 8.290238 6.096508 45 H 4.826014 5.525697 7.338424 6.660531 4.587093 46 H 5.803171 6.868351 8.444994 6.372362 4.037000 47 H 5.371185 6.958346 8.858718 7.544165 5.157652 48 H 6.700463 8.105772 9.917411 8.081615 5.697163 41 42 43 44 45 41 H 0.000000 42 H 4.290375 0.000000 43 H 4.952939 2.522125 0.000000 44 H 4.477547 5.986150 4.529504 0.000000 45 H 4.562564 7.194352 6.082860 1.772390 0.000000 46 H 3.490565 6.393239 6.056341 4.762105 4.404011 47 H 4.891560 6.870299 5.982074 4.903856 4.822692 48 H 3.550663 5.129105 4.541997 4.412009 4.736146 46 47 48 46 H 0.000000 47 H 1.775447 0.000000 48 H 1.775046 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303358 0.0724299 0.0656469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9676096833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000105 -0.000115 0.000142 Rot= 1.000000 0.000004 -0.000003 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3103 757. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 6 cycles NFock= 6 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 0.000002322 0.000002309 -0.000001501 2 9 -0.000001664 0.000002294 0.000003176 3 9 -0.000003035 0.000001020 0.000002168 4 8 -0.000005569 -0.000001116 0.000009992 5 7 0.000008560 -0.000012075 -0.000002485 6 7 -0.000006463 0.000003118 0.000002258 7 7 0.000001067 -0.000005553 -0.000001351 8 7 0.000004147 -0.000003457 0.000003684 9 7 0.000000348 -0.000003375 -0.000000045 10 6 0.000002471 0.000002377 -0.000001802 11 6 -0.000001357 0.000011478 0.000004283 12 6 -0.000001314 0.000005884 0.000002109 13 6 -0.000001060 -0.000011788 0.000003882 14 6 0.000005373 0.000008630 0.000001191 15 6 -0.000002557 -0.000000120 -0.000001436 16 6 -0.000004883 -0.000001887 -0.000000831 17 6 0.000000129 -0.000004933 0.000004814 18 6 -0.000001092 0.000005283 -0.000006749 19 6 -0.000002379 0.000000774 -0.000002918 20 6 -0.000000439 -0.000000532 -0.000000322 21 6 0.000001158 -0.000001967 0.000003730 22 6 -0.000004650 0.000000742 -0.000000037 23 6 0.000003225 -0.000003256 -0.000002076 24 6 -0.000000144 -0.000001551 -0.000000124 25 6 -0.000000156 -0.000000911 -0.000001487 26 6 -0.000000313 0.000001909 -0.000001901 27 6 -0.000001875 0.000000616 0.000001019 28 6 0.000004692 -0.000000176 -0.000005129 29 6 -0.000000987 0.000001123 0.000001690 30 6 -0.000000533 0.000001311 0.000001212 31 6 0.000004159 -0.000002240 -0.000001237 32 1 0.000000603 -0.000001972 0.000000507 33 1 0.000001631 -0.000000668 0.000000229 34 1 0.000001273 0.000005544 -0.000012775 35 1 0.000000404 0.000001216 -0.000000718 36 1 -0.000001249 0.000000908 -0.000000359 37 1 0.000000128 -0.000000413 -0.000000408 38 1 -0.000000142 -0.000001181 -0.000000379 39 1 -0.000000379 -0.000001297 -0.000001531 40 1 -0.000000138 -0.000000397 -0.000000393 41 1 -0.000000179 0.000000265 0.000000129 42 1 0.000000204 0.000001196 0.000000069 43 1 0.000000353 0.000001309 0.000001008 44 1 0.000000429 0.000000689 0.000001340 45 1 0.000000301 -0.000001249 -0.000000830 46 1 -0.000000035 0.000000121 0.000000290 47 1 0.000000014 0.000001518 0.000000543 48 1 -0.000000395 0.000000480 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012775 RMS 0.000003315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013828 RMS 0.000001551 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= -6.06D-09 DEPred=-5.95D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.24D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00165 0.00249 0.00330 0.00386 0.00736 Eigenvalues --- 0.00902 0.00972 0.01314 0.01494 0.01632 Eigenvalues --- 0.01804 0.01898 0.02054 0.02078 0.02080 Eigenvalues --- 0.02139 0.02148 0.02182 0.02184 0.02192 Eigenvalues --- 0.02200 0.02211 0.02214 0.02218 0.02236 Eigenvalues --- 0.02244 0.02262 0.02267 0.02279 0.02444 Eigenvalues --- 0.02471 0.02490 0.03039 0.03381 0.04532 Eigenvalues --- 0.04671 0.04984 0.05203 0.05466 0.05554 Eigenvalues --- 0.05627 0.05940 0.06332 0.06601 0.07000 Eigenvalues --- 0.07333 0.08458 0.08577 0.09642 0.12707 Eigenvalues --- 0.15112 0.15575 0.15712 0.15944 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16030 0.16045 0.16163 0.16750 0.18503 Eigenvalues --- 0.19027 0.19608 0.20610 0.22031 0.22285 Eigenvalues --- 0.22784 0.22905 0.23269 0.23421 0.23912 Eigenvalues --- 0.24202 0.24647 0.24868 0.24971 0.25009 Eigenvalues --- 0.25043 0.25110 0.25801 0.25962 0.27293 Eigenvalues --- 0.27720 0.28976 0.29476 0.29798 0.30855 Eigenvalues --- 0.31647 0.33534 0.34294 0.34473 0.34533 Eigenvalues --- 0.34589 0.34689 0.34792 0.34841 0.35326 Eigenvalues --- 0.35419 0.35453 0.35483 0.35485 0.35500 Eigenvalues --- 0.35660 0.35847 0.35967 0.36231 0.36443 Eigenvalues --- 0.40230 0.40367 0.41054 0.41759 0.42446 Eigenvalues --- 0.43057 0.43897 0.45515 0.46437 0.46747 Eigenvalues --- 0.46892 0.46932 0.47193 0.47701 0.47763 Eigenvalues --- 0.48019 0.48150 0.50063 0.51641 0.52420 Eigenvalues --- 0.53431 0.54419 0.55873 0.57659 0.59681 Eigenvalues --- 0.63478 0.67886 1.26578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.12109706D-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: 1.29700 -0.29700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013408 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 3.27798 -0.00000 -0.00001 -0.00001 -0.00002 3.27796 R2 3.23718 0.00000 -0.00000 0.00000 -0.00000 3.23718 R3 2.55617 0.00000 0.00000 0.00001 0.00001 2.55618 R4 2.53801 -0.00000 -0.00000 -0.00001 -0.00001 2.53800 R5 2.65046 -0.00001 -0.00000 -0.00001 -0.00002 2.65044 R6 1.84689 -0.00001 -0.00000 -0.00002 -0.00002 1.84687 R7 2.54839 -0.00000 -0.00000 -0.00001 -0.00001 2.54838 R8 2.54077 0.00000 0.00000 0.00001 0.00001 2.54078 R9 2.73032 0.00000 -0.00000 -0.00000 -0.00001 2.73032 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 -0.00000 -0.00000 -0.00000 2.49727 R13 2.46491 0.00000 0.00001 0.00000 0.00001 2.46492 R14 2.60318 -0.00000 -0.00000 -0.00000 -0.00000 2.60318 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04450 -0.00000 -0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93348 0.00000 0.00001 0.00001 0.00001 2.93350 R19 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R21 2.95536 -0.00001 -0.00000 -0.00003 -0.00003 2.95532 R22 2.87915 0.00000 0.00001 0.00000 0.00001 2.87916 R23 2.89678 0.00000 0.00000 0.00000 0.00001 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00001 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 -0.00000 0.00000 0.00000 2.77558 R32 2.69991 -0.00000 -0.00000 -0.00000 -0.00000 2.69990 R33 2.65015 0.00000 0.00000 0.00000 0.00001 2.65015 R34 2.64904 0.00000 -0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00001 2.61649 R36 2.05040 -0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00001 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64757 -0.00000 -0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00001 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00001 2.61923 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 -0.00000 0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 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Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000746 0.000006 NO RMS Displacement 0.000134 0.000004 NO Predicted change in Energy=-2.131159D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964538 7.976558 6.695404 2 9 0 -1.994701 10.815164 2.800215 3 9 0 2.387046 9.360056 -0.036004 4 8 0 1.081002 8.426326 4.479665 5 7 0 1.111844 11.204074 5.090526 6 7 0 2.122551 10.931562 5.940693 7 7 0 2.691242 12.623073 4.552725 8 7 0 -0.489755 7.380884 6.490459 9 7 0 3.765614 4.212539 11.970372 10 6 0 3.042756 11.807254 5.578811 11 6 0 1.467899 12.209557 4.272011 12 6 0 -0.110326 10.433912 5.116226 13 6 0 -0.055258 9.193670 4.184277 14 6 0 -1.352936 8.342879 4.379060 15 6 0 -1.366230 7.118996 3.456150 16 6 0 -1.476076 7.894207 5.808491 17 6 0 -2.184006 7.277297 8.050511 18 6 0 -0.864725 7.031772 7.769185 19 6 0 2.980481 4.692569 11.260096 20 6 0 0.122859 6.437187 8.679370 21 6 0 -0.115462 6.360155 10.059225 22 6 0 0.815410 5.786552 10.908663 23 6 0 2.015204 5.282218 10.387273 24 6 0 2.268776 5.360375 9.011599 25 6 0 1.328119 5.933340 8.170884 26 6 0 0.069005 9.646627 2.734896 27 6 0 1.185400 9.289380 1.978340 28 6 0 1.299964 9.719859 0.665836 29 6 0 0.336191 10.505695 0.054444 30 6 0 -0.782297 10.869065 0.796896 31 6 0 -0.894968 10.438605 2.108473 32 1 0 4.000189 11.862177 6.079626 33 1 0 0.813190 12.606105 3.508455 34 1 0 0.897881 7.979755 5.329486 35 1 0 -2.211519 8.977389 4.142509 36 1 0 -2.734007 7.069916 8.957296 37 1 0 -1.029419 6.766684 10.479572 38 1 0 0.623636 5.733930 11.974894 39 1 0 3.197223 4.969873 8.608868 40 1 0 1.519022 5.987536 7.104966 41 1 0 1.958300 8.675342 2.423462 42 1 0 0.459772 10.823404 -0.974712 43 1 0 -1.569066 11.481965 0.371110 44 1 0 -0.941503 11.084413 4.839249 45 1 0 -0.251313 10.109617 6.148743 46 1 0 -0.485351 6.498909 3.638108 47 1 0 -2.260701 6.517228 3.635747 48 1 0 -1.365776 7.427360 2.407815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916377 0.000000 3 F 8.710072 5.418596 0.000000 4 O 4.634455 4.241115 4.792585 0.000000 5 N 5.441450 3.879098 5.595342 2.844290 0.000000 6 N 5.931282 5.179567 6.185507 3.081499 1.348545 7 N 7.626862 5.319576 5.638816 4.495654 2.190271 8 N 2.553699 5.260897 7.401879 2.757447 4.375124 9 N 9.342808 12.683362 13.135845 9.004101 10.161512 10 C 7.211698 5.837878 6.159942 4.060453 2.081026 11 C 6.590721 4.012495 5.246282 3.808628 1.344522 12 C 4.083983 3.010005 5.825418 2.419684 1.444822 13 C 4.031256 2.882067 4.878863 1.402554 2.495023 14 C 2.845505 3.002800 5.874938 2.437445 3.842885 15 C 3.712515 3.806164 5.595048 2.957302 5.049742 16 C 1.734622 4.225007 7.157551 2.930456 4.262396 17 C 1.713042 6.333873 9.519670 4.973076 5.919773 18 C 2.540637 6.346776 8.770170 4.068362 5.337616 19 C 8.183168 11.567549 12.236807 7.970144 9.162701 20 C 3.979674 7.629889 9.467177 4.744706 6.048232 21 C 4.695241 8.721919 10.824767 6.068943 7.046829 22 C 6.069241 9.946386 11.620055 6.954923 7.955384 23 C 6.759231 10.210597 11.198738 6.757069 7.996247 24 C 6.292594 9.301250 9.892954 5.599043 7.131768 25 C 4.977819 7.982320 8.956378 4.461069 6.108684 26 C 5.260906 2.372473 3.623992 2.357434 3.010340 27 C 6.418425 3.621676 2.346599 2.648092 3.654746 28 C 7.588198 4.075547 1.343051 4.033170 4.670777 29 C 7.835413 3.614981 2.350888 4.945817 5.143102 30 C 6.922512 2.342247 3.607709 4.796004 4.704813 31 C 5.602207 1.352670 4.066161 3.684600 3.675034 32 H 7.999040 6.912994 6.801747 4.783994 3.123132 33 H 6.772044 3.404897 5.057375 4.299480 2.134909 34 H 4.096831 4.775331 5.736839 0.977319 3.240233 35 H 2.843584 2.286084 6.225206 3.355300 4.111156 36 H 2.447713 7.244522 10.599498 6.036830 6.843518 37 H 4.419096 8.734671 11.356722 6.573216 7.301866 38 H 6.765899 10.809688 12.669651 7.977257 8.806551 39 H 7.118201 9.739813 9.729537 5.785825 7.456057 40 H 4.922017 7.360919 7.944860 3.609953 5.606784 41 H 6.555312 4.510765 2.588750 2.249363 3.771498 42 H 8.869110 4.502731 2.595563 5.990171 6.112056 43 H 7.364232 2.554671 4.507667 5.765416 5.434832 44 H 4.146896 2.310710 6.149856 3.359353 2.072123 45 H 3.494334 3.840552 6.765639 2.719256 2.043491 46 H 4.204387 4.648684 5.471373 2.622330 5.176788 47 H 3.462156 4.386470 6.570005 3.940029 5.954575 48 H 4.608804 3.467959 4.877626 3.358157 5.253485 6 7 8 9 10 6 N 0.000000 7 N 2.260769 0.000000 8 N 4.442263 6.430716 0.000000 9 N 9.176162 11.265560 7.627321 0.000000 10 C 1.320823 1.357194 5.736069 9.952601 0.000000 11 C 2.201441 1.321501 5.663038 11.335632 2.085606 12 C 2.431695 3.599825 3.369490 10.035323 3.470156 13 C 3.293648 4.409061 2.965376 10.001700 4.286402 14 C 4.606407 5.891146 2.475585 10.044266 5.723933 15 C 5.734126 6.925346 3.169199 10.357378 6.776770 16 C 4.710957 6.426948 1.304381 8.888125 5.982018 17 C 6.029213 8.036160 2.305424 7.756031 7.344988 18 C 5.241714 7.365675 1.377542 6.858432 6.547624 19 C 8.243611 10.390639 6.482207 1.162478 9.104922 20 C 5.630145 7.867082 2.461136 5.389751 6.853969 21 C 6.547424 8.799050 3.730694 4.829853 7.727829 22 C 7.270520 9.521277 4.875026 3.508339 8.343695 23 C 7.190180 9.401444 5.085704 2.591206 8.170268 24 C 6.363173 8.532691 4.248305 3.508901 7.344748 25 C 5.530560 7.726688 2.867731 4.831009 6.645426 26 C 4.018115 4.363469 4.421545 11.335266 4.647512 27 C 4.390360 4.473090 5.177617 11.500980 4.769996 28 C 5.474394 5.047000 6.526877 12.814154 5.615324 29 C 6.166067 5.501281 7.202008 13.905183 6.287940 30 C 5.907682 5.408167 6.683536 13.778222 6.194994 31 C 4.902483 4.858721 5.358699 12.559537 5.424216 32 H 2.100208 2.150287 6.356915 9.657788 1.081901 33 H 3.230218 2.148923 6.155725 12.278958 3.145712 34 H 3.253699 5.037847 1.905791 8.155806 4.394588 35 H 5.082954 6.123427 3.320567 10.940994 6.138283 36 H 6.899156 8.925868 3.349426 7.712866 8.199239 37 H 6.919721 9.125137 4.072039 5.633692 8.124495 38 H 8.103931 10.335564 5.833620 3.490942 9.145889 39 H 6.619351 8.676392 4.888194 3.492325 7.480300 40 H 5.114995 7.205442 2.520759 5.645349 6.206451 41 H 4.181916 4.544837 4.920271 10.692357 4.576150 42 H 7.113323 6.226623 8.275345 14.906621 7.112555 43 H 6.704569 6.077686 7.445147 14.691707 6.963827 44 H 3.259596 3.955554 4.080036 10.965059 4.116282 45 H 2.520735 4.186092 2.760364 9.208833 3.749358 46 H 5.634844 6.959358 2.985600 9.629373 6.662763 47 H 6.634155 7.914792 3.468649 10.540116 7.738639 48 H 6.076931 6.932205 4.175830 11.318513 6.976665 11 12 13 14 15 11 C 0.000000 12 C 2.521191 0.000000 13 C 3.379834 1.552340 0.000000 14 C 4.787459 2.541636 1.563890 0.000000 15 C 5.883173 3.914309 2.559900 1.532915 0.000000 16 C 5.445181 2.965570 2.519007 1.503244 2.479220 17 C 7.206987 4.782719 4.811633 3.912249 4.669258 18 C 6.669394 4.379711 4.263872 3.667464 4.342969 19 C 10.374311 8.958975 8.918679 8.913580 9.256512 20 C 7.386082 5.359495 5.275963 4.929736 5.473963 21 C 8.379402 6.405370 6.522840 6.142215 6.763199 22 C 9.258827 7.483800 7.588404 7.339771 7.878763 23 C 9.256566 7.670839 7.619937 7.537283 7.927693 24 C 8.367580 6.824576 6.587740 6.593371 6.867971 25 C 7.389969 5.626296 5.332590 5.231812 5.558238 26 C 3.299733 2.514500 1.523587 2.534749 2.994833 27 C 3.723998 3.582623 2.532697 3.619734 3.661325 28 C 4.385349 4.722791 3.806958 4.766758 4.653915 29 C 4.687407 5.081945 4.350881 5.121839 5.093090 30 C 4.351635 4.392894 3.848362 4.420311 4.634181 31 C 3.660642 3.108418 2.562018 3.123679 3.613603 32 H 3.130597 4.456951 5.211519 6.628222 7.627505 33 H 1.081163 2.855912 3.585478 4.860571 5.904318 34 H 4.397089 2.661737 1.921866 2.470090 3.062106 35 H 4.899163 2.735799 2.167483 1.093492 2.153886 36 H 8.125504 5.740557 5.870923 4.948538 5.668847 37 H 8.625270 6.561919 6.816890 6.309144 7.040314 38 H 10.098561 8.346847 8.551281 8.271042 8.857030 39 H 8.614633 7.279708 6.927921 7.069115 7.210709 40 H 6.836797 5.136158 4.613900 4.607206 4.787352 41 H 4.018494 3.823971 2.724620 3.859946 3.813287 42 H 5.519587 6.129946 5.434746 6.172665 6.057183 43 H 4.996957 5.073703 4.697676 5.095512 5.347346 44 H 2.718993 1.091203 2.188452 2.810171 4.221124 45 H 3.299630 1.091392 2.176355 2.732529 4.175753 46 H 6.068650 4.220157 2.782988 2.168396 1.092503 47 H 6.834463 4.707052 3.511154 2.170150 1.092913 48 H 5.862964 4.236862 2.827212 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430719 0.000000 18 C 2.227524 1.371105 0.000000 19 C 7.735074 6.607130 5.695958 0.000000 20 C 3.594641 2.534338 1.468772 4.227273 0.000000 21 C 4.719462 3.025715 2.501350 3.715884 1.402401 22 C 5.975355 4.403163 3.772234 2.451089 2.423365 23 C 6.322719 5.203284 4.267238 1.428728 2.798546 24 C 5.541130 4.942220 3.762445 2.451168 2.423811 25 C 4.158054 3.762410 2.485253 3.716590 1.401811 26 C 3.860730 6.240637 5.749207 10.280974 6.755752 27 C 4.868267 7.229982 6.544745 10.512088 7.359878 28 C 6.122606 8.522768 7.897420 11.846354 8.739464 29 C 6.573678 8.983932 8.545617 12.897726 9.538743 30 C 5.869174 8.214653 7.958921 12.719519 9.088138 31 C 4.527889 6.852978 6.606897 11.479905 7.760413 32 H 6.768144 7.946684 7.060794 8.903951 7.157016 33 H 5.721266 7.616407 7.214043 11.287566 8.079014 34 H 2.423311 4.170786 3.155564 7.093303 3.768541 35 H 2.118881 4.261872 4.330365 9.796764 5.699566 36 H 3.489530 1.080633 2.215238 6.603790 2.939264 37 H 4.825951 2.737541 2.728296 4.581536 2.162647 38 H 6.862952 5.066124 4.646246 2.673965 3.406733 39 H 6.183329 5.881631 4.632053 2.674488 3.407300 40 H 3.779795 4.033603 2.685864 4.591068 2.151791 41 H 4.885032 7.125792 6.264786 9.746458 6.893082 42 H 7.638033 10.050826 9.622188 13.915159 10.609134 43 H 6.515042 8.776707 8.662091 13.614856 9.866083 44 H 3.376775 5.133240 5.001432 9.872431 6.121773 45 H 2.554184 3.920977 3.532031 8.118795 4.475581 46 H 2.763867 4.791724 4.182543 8.565603 5.078194 47 H 2.689335 4.480371 4.393041 9.430274 5.579059 48 H 3.434343 5.703686 5.399243 10.233861 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402036 0.000000 24 C 2.789564 2.427499 1.401031 0.000000 25 C 2.414939 2.789239 2.410068 1.385614 0.000000 26 C 8.029989 9.070158 9.021898 7.912519 6.702525 27 C 8.693291 9.599863 9.351796 8.128808 7.044926 28 C 10.076050 10.982768 10.710302 9.465487 8.406203 29 C 10.839056 11.845422 11.699195 10.509036 9.368402 30 C 10.323066 11.429455 11.446145 10.350655 9.120907 31 C 8.969718 10.100016 10.178210 9.135143 7.873522 32 H 7.940279 8.389018 8.111218 7.339461 6.831136 33 H 9.098729 10.063269 10.119403 9.214333 8.156543 34 H 5.101019 5.995345 5.840063 4.722125 3.527954 35 H 6.800801 8.069980 8.397414 7.540814 6.166286 36 H 2.928274 4.248908 5.272163 5.287089 4.290818 37 H 1.085024 2.132645 3.388494 3.874370 3.403307 38 H 2.146675 1.084618 2.158946 3.409860 3.873830 39 H 3.874312 3.410140 2.158113 1.084757 2.147940 40 H 3.396767 3.873445 3.393702 2.142595 1.084233 41 H 8.244117 9.036036 8.656722 7.381664 6.399106 42 H 11.916344 12.911660 12.736516 11.525780 10.407146 43 H 11.054659 12.213250 12.312895 11.263257 10.000870 44 H 7.088661 8.245718 8.555008 7.776825 6.540989 45 H 5.419298 6.517947 6.812197 6.091149 4.901526 46 H 6.433259 7.420270 7.299613 6.144582 4.914733 47 H 6.774053 7.930426 8.086515 7.124202 5.812746 48 H 7.826001 8.928283 8.927733 7.816160 6.534687 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408657 1.386038 0.000000 29 C 2.827403 2.429394 1.385712 0.000000 30 C 2.444364 2.786224 2.381945 1.390787 0.000000 31 C 1.396022 2.380248 2.723145 2.395682 1.385001 32 H 5.616947 5.600256 6.417933 7.181069 7.194837 33 H 3.148129 3.671574 4.080177 4.070558 3.593805 34 H 3.193336 3.609427 4.993922 5.875537 5.631650 35 H 2.762253 4.039805 4.996901 5.053595 4.100517 36 H 7.294832 8.306239 9.593926 10.024543 9.210583 37 H 8.335504 9.140042 10.509837 11.159229 10.518785 38 H 10.049596 10.624872 12.009989 12.843267 12.381192 39 H 8.133961 8.165138 9.447418 10.583430 10.567117 40 H 5.881242 6.107026 7.445845 8.457110 8.301635 41 H 2.147050 1.082844 2.147945 3.404949 3.868980 42 H 3.911355 3.405919 2.148286 1.084146 2.164120 43 H 3.411631 3.870103 3.379824 2.164113 1.084410 44 H 2.741652 3.991323 4.929863 4.986158 4.051215 45 H 3.459959 4.486557 5.711447 6.135350 5.431480 46 H 3.321330 3.651434 4.732469 5.438006 5.221009 47 H 4.004023 4.723075 5.635206 5.956295 5.402152 48 H 2.662841 3.187486 3.923800 4.232162 3.844586 31 32 33 34 35 31 C 0.000000 32 H 6.462134 0.000000 33 H 3.094480 4.161889 0.000000 34 H 4.431159 5.025955 4.972569 0.000000 35 H 2.829445 7.117566 4.766389 3.474558 0.000000 36 H 7.850892 8.751922 8.539430 5.213389 5.205153 37 H 9.142012 8.403602 9.278498 5.631112 6.814906 38 H 11.035687 9.149355 10.906114 7.019999 8.938926 39 H 9.429114 7.385504 9.487353 5.010061 8.078554 40 H 7.113670 6.459018 7.565616 2.739905 5.624260 41 H 3.368895 5.262391 4.235491 3.170695 4.520370 42 H 3.389605 7.960986 4.837532 6.929733 6.060488 43 H 2.135753 7.984255 4.096556 6.552618 4.572647 44 H 2.806486 5.154006 2.676846 3.641781 2.556939 45 H 4.104425 4.599077 3.786389 2.555023 3.024785 46 H 4.246031 7.405790 6.245067 2.639507 3.062179 47 H 4.424363 8.587186 6.821981 3.870966 2.512293 48 H 3.062493 7.870412 5.725268 3.737037 2.475284 36 37 38 39 40 36 H 0.000000 37 H 2.305405 0.000000 38 H 4.707921 2.456656 0.000000 39 H 6.301672 4.959090 4.305492 0.000000 40 H 4.763500 4.299953 4.958048 2.472593 0.000000 41 H 8.202812 8.801725 10.082812 7.316056 5.416064 42 H 11.087546 12.242357 13.914809 11.558654 9.475697 43 H 9.723469 11.167189 13.133760 11.531934 9.223332 44 H 6.023917 7.103785 9.055096 8.290155 6.096377 45 H 4.826129 5.526005 7.338679 6.660449 4.586938 46 H 5.803126 6.868286 8.444943 6.372422 4.037093 47 H 5.371067 6.958177 8.858574 7.544214 5.157747 48 H 6.700412 8.105732 9.917382 8.081662 5.697226 41 42 43 44 45 41 H 0.000000 42 H 4.290378 0.000000 43 H 4.952938 2.522127 0.000000 44 H 4.477555 5.986137 4.529476 0.000000 45 H 4.562593 7.194355 6.082833 1.772389 0.000000 46 H 3.490510 6.393170 6.056283 4.762107 4.404007 47 H 4.891530 6.870259 5.982042 4.903863 4.822659 48 H 3.550660 5.129058 4.541950 4.412019 4.736145 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775047 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303344 0.0724294 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9628476157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000169 -0.000025 0.000041 Rot= 1.000000 0.000001 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3525 3348. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2714 2648. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 5 cycles NFock= 5 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 -0.000001499 0.000002120 -0.000001368 2 9 -0.000000236 0.000001562 0.000000916 3 9 -0.000000472 0.000000338 0.000000376 4 8 -0.000001141 0.000000555 0.000004619 5 7 -0.000000050 0.000002780 0.000003200 6 7 0.000001599 -0.000004386 -0.000006257 7 7 0.000000531 0.000001131 0.000003409 8 7 -0.000000469 0.000000227 0.000001077 9 7 0.000000627 -0.000002505 0.000000087 10 6 0.000002092 0.000002136 0.000003226 11 6 0.000002487 -0.000003871 -0.000004060 12 6 -0.000002484 0.000002498 0.000002647 13 6 -0.000000961 -0.000002779 -0.000000280 14 6 -0.000001239 0.000004014 0.000000324 15 6 0.000000107 -0.000000058 -0.000000928 16 6 0.000002168 -0.000000416 -0.000000307 17 6 0.000000607 -0.000001711 0.000001666 18 6 -0.000000273 0.000001100 -0.000003157 19 6 -0.000001922 -0.000001250 -0.000002691 20 6 -0.000000706 -0.000001039 0.000000961 21 6 -0.000000020 -0.000000547 0.000000930 22 6 -0.000001002 -0.000000984 0.000000475 23 6 0.000000210 -0.000001292 -0.000001161 24 6 0.000000868 -0.000001830 -0.000000615 25 6 0.000000045 -0.000001308 -0.000001120 26 6 -0.000000702 0.000001192 0.000000863 27 6 -0.000000960 0.000001090 0.000000326 28 6 0.000001541 0.000000246 -0.000000127 29 6 -0.000001577 0.000001034 0.000000870 30 6 -0.000000047 0.000001540 -0.000000413 31 6 0.000002547 -0.000000057 0.000001225 32 1 0.000001011 -0.000001081 0.000000386 33 1 0.000000576 -0.000000457 0.000000684 34 1 0.000001240 0.000000910 -0.000004529 35 1 -0.000000422 -0.000000528 0.000000556 36 1 0.000000113 0.000000455 -0.000000105 37 1 0.000000190 -0.000000420 -0.000000444 38 1 -0.000000096 -0.000001128 -0.000000602 39 1 -0.000000680 -0.000001236 -0.000001096 40 1 -0.000000672 -0.000000218 -0.000000483 41 1 0.000000275 -0.000000229 -0.000000485 42 1 -0.000000032 0.000001221 0.000000217 43 1 0.000000456 0.000001343 0.000000826 44 1 0.000000332 -0.000000055 0.000000626 45 1 0.000000429 -0.000000557 -0.000000259 46 1 -0.000001039 0.000000124 -0.000000342 47 1 -0.000000687 0.000001338 0.000000174 48 1 -0.000000666 0.000000986 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004534 RMS 0.000000764 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.33D-09 DEPred=-2.13D-09 R= 6.23D-01 Trust test= 6.23D-01 RLast= 5.43D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00155 0.00253 0.00332 0.00398 0.00728 Eigenvalues --- 0.00903 0.00970 0.01303 0.01392 0.01635 Eigenvalues --- 0.01803 0.01894 0.02047 0.02075 0.02078 Eigenvalues --- 0.02138 0.02148 0.02182 0.02183 0.02190 Eigenvalues --- 0.02196 0.02210 0.02217 0.02218 0.02236 Eigenvalues --- 0.02244 0.02262 0.02267 0.02286 0.02433 Eigenvalues --- 0.02469 0.02497 0.03136 0.04415 0.04574 Eigenvalues --- 0.04726 0.04959 0.05270 0.05485 0.05582 Eigenvalues --- 0.05611 0.05945 0.06560 0.06735 0.06997 Eigenvalues --- 0.07332 0.08429 0.08580 0.09604 0.12687 Eigenvalues --- 0.15263 0.15587 0.15748 0.15947 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16032 0.16036 0.16189 0.16763 0.18416 Eigenvalues --- 0.18943 0.19676 0.20950 0.22039 0.22219 Eigenvalues --- 0.22867 0.22943 0.23305 0.23404 0.23943 Eigenvalues --- 0.24264 0.24619 0.24727 0.24977 0.24996 Eigenvalues --- 0.25044 0.25185 0.25785 0.25902 0.26963 Eigenvalues --- 0.27778 0.29015 0.29456 0.29788 0.30881 Eigenvalues --- 0.31734 0.33657 0.34279 0.34471 0.34533 Eigenvalues --- 0.34606 0.34684 0.34734 0.34814 0.35327 Eigenvalues --- 0.35419 0.35454 0.35484 0.35494 0.35500 Eigenvalues --- 0.35669 0.35845 0.35966 0.36295 0.36493 Eigenvalues --- 0.40348 0.40442 0.41009 0.41760 0.42426 Eigenvalues --- 0.42998 0.43750 0.45507 0.45978 0.46727 Eigenvalues --- 0.46905 0.46924 0.47282 0.47704 0.47811 Eigenvalues --- 0.48035 0.48203 0.49692 0.51629 0.52425 Eigenvalues --- 0.52657 0.54333 0.54818 0.56924 0.59505 Eigenvalues --- 0.63041 0.68124 1.26556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.95673124D-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: 0.59896 0.40104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00001 -0.00001 -0.00000 3.27796 R2 3.23718 0.00000 0.00000 0.00001 0.00001 3.23719 R3 2.55618 0.00000 -0.00000 0.00001 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00001 -0.00001 -0.00000 2.65044 R6 1.84687 -0.00000 0.00001 -0.00002 -0.00001 1.84686 R7 2.54838 -0.00000 0.00000 -0.00001 -0.00000 2.54838 R8 2.54078 -0.00000 -0.00000 0.00001 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49599 0.00000 -0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49727 0.00000 0.00000 -0.00000 0.00000 2.49728 R13 2.46492 0.00000 -0.00000 0.00000 0.00000 2.46492 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 -0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 -0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 -0.00001 0.00001 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00001 -0.00002 -0.00001 2.95532 R22 2.87916 -0.00000 -0.00001 0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00001 0.00000 2.89679 R24 2.84072 -0.00000 -0.00000 0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 -0.00000 0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 -0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 -0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.64946 0.00000 -0.00000 0.00001 0.00000 2.64947 R38 2.04963 -0.00000 -0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 0.00000 2.64757 R40 2.61843 0.00000 -0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62821 -0.00000 -0.00000 0.00000 -0.00000 2.62821 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61727 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1.85928 A18 1.92934 0.00000 -0.00000 0.00001 0.00000 1.92935 A19 1.91256 -0.00000 0.00001 -0.00001 -0.00001 1.91255 A20 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91709 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A22 1.92662 0.00000 -0.00001 0.00002 0.00001 1.92663 A23 1.87227 -0.00000 -0.00000 0.00000 0.00000 1.87227 A24 1.90756 -0.00000 0.00000 -0.00000 -0.00000 1.90756 A25 1.91397 -0.00000 0.00000 -0.00001 -0.00001 1.91397 A26 1.92612 0.00000 0.00001 -0.00001 -0.00000 1.92612 A27 1.94610 0.00000 -0.00000 0.00001 0.00000 1.94611 A28 1.92707 -0.00000 -0.00001 0.00001 -0.00000 1.92706 A29 1.88483 0.00000 0.00001 -0.00000 0.00001 1.88484 A30 1.91080 0.00000 0.00001 -0.00001 -0.00000 1.91080 A31 1.90311 -0.00000 -0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 -0.00000 0.00001 0.00000 1.89081 A33 1.92399 0.00000 0.00001 -0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00001 -0.00001 1.92598 A35 1.93081 -0.00000 -0.00001 0.00001 0.00000 1.93081 A36 1.89653 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-0.00000 -0.00000 -0.00007 D98 -3.13300 -0.00000 -0.00000 -0.00000 -0.00000 -3.13301 D99 3.13780 -0.00000 -0.00000 -0.00000 -0.00000 3.13779 D100 0.00486 -0.00000 -0.00000 -0.00000 -0.00001 0.00486 D101 -3.12675 -0.00000 0.00000 -0.00001 -0.00001 -3.12675 D102 0.01501 0.00000 0.00001 -0.00001 -0.00000 0.01500 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D105 -0.01173 0.00000 -0.00001 0.00001 0.00001 -0.01172 D106 3.12691 0.00000 -0.00000 0.00001 0.00001 3.12692 D107 -3.13851 0.00000 -0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00001 -0.00000 0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D111 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D112 3.14078 -0.00000 -0.00001 -0.00000 -0.00001 3.14077 D113 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00001 0.00037 D116 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 -0.00000 0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000553 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-7.935487D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976596 6.695409 2 9 0 -1.994686 10.815157 2.800215 3 9 0 2.387057 9.360039 -0.036005 4 8 0 1.081031 8.426363 4.479684 5 7 0 1.111816 11.204115 5.090505 6 7 0 2.122552 10.931597 5.940633 7 7 0 2.691135 12.623227 4.552769 8 7 0 -0.489732 7.380872 6.490457 9 7 0 3.765556 4.212411 11.970367 10 6 0 3.042701 11.807374 5.578811 11 6 0 1.467822 12.209643 4.272023 12 6 0 -0.110341 10.433929 5.116214 13 6 0 -0.055244 9.193677 4.184280 14 6 0 -1.352908 8.342871 4.379058 15 6 0 -1.366179 7.118977 3.456160 16 6 0 -1.476049 7.894207 5.808491 17 6 0 -2.183979 7.277326 8.050519 18 6 0 -0.864704 7.031779 7.769185 19 6 0 2.980439 4.692466 11.260089 20 6 0 0.122869 6.437175 8.679374 21 6 0 -0.115399 6.360263 10.059245 22 6 0 0.815457 5.786630 10.908681 23 6 0 2.015181 5.282149 10.387270 24 6 0 2.268705 5.360193 9.011580 25 6 0 1.328064 5.933189 8.170867 26 6 0 0.069022 9.646627 2.734897 27 6 0 1.185417 9.289380 1.978342 28 6 0 1.299977 9.719847 0.665834 29 6 0 0.336195 10.505670 0.054436 30 6 0 -0.782290 10.869044 0.796889 31 6 0 -0.894953 10.438596 2.108471 32 1 0 4.000134 11.862320 6.079624 33 1 0 0.813087 12.606191 3.508489 34 1 0 0.897912 7.979766 5.329485 35 1 0 -2.211502 8.977360 4.142494 36 1 0 -2.733978 7.069958 8.957308 37 1 0 -1.029299 6.766913 10.479601 38 1 0 0.623726 5.734100 11.974924 39 1 0 3.197099 4.969581 8.608834 40 1 0 1.518925 5.987305 7.104938 41 1 0 1.958322 8.675348 2.423465 42 1 0 0.459771 10.823369 -0.974724 43 1 0 -1.569064 11.481937 0.371101 44 1 0 -0.941532 11.084408 4.839229 45 1 0 -0.251325 10.109635 6.148732 46 1 0 -0.485303 6.498892 3.638138 47 1 0 -2.260651 6.517210 3.635754 48 1 0 -1.365712 7.427328 2.407821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916351 0.000000 3 F 8.710055 5.418597 0.000000 4 O 4.634446 4.241107 4.792588 0.000000 5 N 5.441413 3.879055 5.595352 2.844284 0.000000 6 N 5.931261 5.179520 6.185463 3.081449 1.348544 7 N 7.626817 5.319538 5.638946 4.495713 2.190272 8 N 2.553701 5.260901 7.401873 2.757455 4.375158 9 N 9.342804 12.683388 13.135878 9.004132 10.161631 10 C 7.211669 5.837839 6.159990 4.060476 2.081030 11 C 6.590675 4.012452 5.246364 3.808665 1.344522 12 C 4.083943 3.009974 5.825427 2.419681 1.444823 13 C 4.031234 2.882060 4.878864 1.402553 2.495021 14 C 2.845502 3.002802 5.874926 2.437449 3.842881 15 C 3.712531 3.806184 5.595030 2.957313 5.049742 16 C 1.734622 4.225003 7.157540 2.930457 4.262398 17 C 1.713045 6.333859 9.519660 4.973071 5.919764 18 C 2.540637 6.346769 8.770162 4.068362 5.337635 19 C 8.183164 11.567570 12.236833 7.970171 9.162810 20 C 3.979674 7.629893 9.467180 4.744717 6.048281 21 C 4.695245 8.721887 10.824741 6.068914 7.046796 22 C 6.069243 9.946366 11.620039 6.954906 7.955384 23 C 6.759227 10.210613 11.198756 6.757092 7.996341 24 C 6.292590 9.301300 9.893006 5.599111 7.131945 25 C 4.977814 7.982367 8.956423 4.461141 6.108850 26 C 5.260888 2.372471 3.623992 2.357432 3.010328 27 C 6.418409 3.621675 2.346598 2.648095 3.654748 28 C 7.588181 4.075548 1.343050 4.033174 4.670779 29 C 7.835391 3.614982 2.350890 4.945818 5.143093 30 C 6.922489 2.342248 3.607710 4.796002 4.704790 31 C 5.602185 1.352672 4.066160 3.684595 3.675005 32 H 7.999014 6.912954 6.801790 4.784011 3.123135 33 H 6.771987 3.404856 5.057502 4.299532 2.134908 34 H 4.096830 4.775329 5.736827 0.977314 3.240260 35 H 2.843574 2.286092 6.225195 3.355305 4.111156 36 H 2.447718 7.244505 10.599488 6.036824 6.843503 37 H 4.419102 8.734599 11.356662 6.573148 7.301745 38 H 6.765905 10.809649 12.669617 7.977220 8.806504 39 H 7.118195 9.739890 9.729622 5.785929 7.456303 40 H 4.922005 7.360995 7.944939 3.610085 5.607030 41 H 6.555302 4.510765 2.588746 2.249371 3.771517 42 H 8.869088 4.502732 2.595566 5.990173 6.112048 43 H 7.364206 2.554671 4.507669 5.765413 5.434802 44 H 4.146844 2.310672 6.149867 3.359351 2.072126 45 H 3.494289 3.840525 6.765643 2.719246 2.043497 46 H 4.204397 4.648709 5.471375 2.622355 5.176802 47 H 3.462182 4.386481 6.569984 3.940042 5.954571 48 H 4.608822 3.467992 4.877596 3.358161 5.253481 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442295 6.430773 0.000000 9 N 9.176307 11.265743 7.627322 0.000000 10 C 1.320824 1.357194 5.736123 9.952787 0.000000 11 C 2.201438 1.321501 5.663082 11.335775 2.085608 12 C 2.431697 3.599829 3.369515 10.035401 3.470162 13 C 3.293620 4.409103 2.965382 10.001733 4.286419 14 C 4.606391 5.891172 2.475585 10.044269 5.723948 15 C 5.734102 6.925397 3.169180 10.357343 6.776795 16 C 4.710958 6.426966 1.304381 8.888125 5.982034 17 C 6.029222 8.036146 2.305425 7.756022 7.344989 18 C 5.241744 7.365706 1.377540 6.858430 6.547661 19 C 8.243745 10.390804 6.482207 1.162478 9.105093 20 C 5.630210 7.867153 2.461139 5.389748 6.854046 21 C 6.547403 8.799013 3.730686 4.829851 7.727801 22 C 7.270535 9.521283 4.875021 3.508337 8.343709 23 C 7.190297 9.401582 5.085704 2.591206 8.170413 24 C 6.363381 8.532942 4.248315 3.508901 7.345006 25 C 5.530754 7.726915 2.867743 4.831008 6.645660 26 C 4.018068 4.363517 4.421547 11.335297 4.647520 27 C 4.390312 4.473186 5.177616 11.501013 4.770029 28 C 5.474346 5.047099 6.526875 12.814187 5.615354 29 C 6.166019 5.501345 7.202005 13.905216 6.287951 30 C 5.907632 5.408186 6.683536 13.778254 6.194982 31 C 4.902433 4.858727 5.358701 12.559566 5.424199 32 H 2.100209 2.150289 6.356970 9.658001 1.081901 33 H 3.230215 2.148924 6.155764 12.279088 3.145715 34 H 3.253698 5.037923 1.905803 8.155836 4.394641 35 H 5.082949 6.123440 3.320572 10.941004 6.138293 36 H 6.899164 8.925839 3.349427 7.712849 8.199230 37 H 6.919609 9.124986 4.072021 5.633693 8.124357 38 H 8.103896 10.335504 5.833612 3.490939 9.145839 39 H 6.619637 8.676749 4.888208 3.492327 7.480662 40 H 5.115271 7.205769 2.520778 5.645352 6.206784 41 H 4.181878 4.544965 4.920271 10.692392 4.576208 42 H 7.113277 6.226689 8.275341 14.906655 7.112568 43 H 6.704519 6.077679 7.445146 14.691737 6.963801 44 H 3.259609 3.955540 4.080056 10.965133 4.116282 45 H 2.520758 4.186086 2.760392 9.208910 3.749365 46 H 5.634825 6.959439 2.985570 9.629321 6.662808 47 H 6.634135 7.914831 3.468630 10.540069 7.738660 48 H 6.076894 6.932257 4.175812 11.318475 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521194 0.000000 13 C 3.379863 1.552340 0.000000 14 C 4.787473 2.541632 1.563887 0.000000 15 C 5.883203 3.914309 2.559901 1.532917 0.000000 16 C 5.445190 2.965567 2.519001 1.503243 2.479216 17 C 7.206971 4.782704 4.811623 3.912249 4.669262 18 C 6.669415 4.379719 4.263869 3.667461 4.342956 19 C 10.374441 8.959046 8.918707 8.913582 9.256476 20 C 7.386137 5.359527 5.275973 4.929737 5.473946 21 C 8.379366 6.405336 6.522811 6.142206 6.763197 22 C 9.258828 7.483792 7.588389 7.339765 7.878753 23 C 9.256674 7.670900 7.619960 7.537284 7.927662 24 C 8.367782 6.824699 6.587804 6.593383 6.867925 25 C 7.390155 5.626418 5.332654 5.231826 5.558193 26 C 3.299764 2.514495 1.523587 2.534745 2.994836 27 C 3.724064 3.582628 2.532699 3.619726 3.661317 28 C 4.385414 4.722795 3.806960 4.766749 4.653905 29 C 4.687445 5.081943 4.350881 5.121828 5.093083 30 C 4.351639 4.392882 3.848360 4.420304 4.634183 31 C 3.660637 3.108401 2.562014 3.123676 3.613612 32 H 3.130600 4.456957 5.211532 6.628236 7.627528 33 H 1.081162 2.855911 3.585519 4.860589 5.904360 34 H 4.397144 2.661761 1.921868 2.470090 3.062093 35 H 4.899169 2.735800 2.167485 1.093491 2.153884 36 H 8.125477 5.740537 5.870910 4.948538 5.668854 37 H 8.625135 6.561814 6.816820 6.309120 7.040324 38 H 10.098507 8.346805 8.551246 8.271031 8.857029 39 H 8.614919 7.279880 6.928016 7.069135 7.210649 40 H 6.837069 5.136340 4.614008 4.607227 4.787284 41 H 4.018581 3.823987 2.724626 3.859939 3.813274 42 H 5.519626 6.129945 5.434746 6.172654 6.057173 43 H 4.996941 5.073686 4.697671 5.095505 5.347352 44 H 2.718982 1.091203 2.188454 2.810163 4.221120 45 H 3.299626 1.091391 2.176349 2.732524 4.175749 46 H 6.068705 4.220168 2.783000 2.168400 1.092504 47 H 6.834482 4.707046 3.511151 2.170147 1.092913 48 H 5.862994 4.236862 2.827212 2.173513 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594642 2.534336 1.468774 4.227270 0.000000 21 C 4.719456 3.025724 2.501353 3.715883 1.402402 22 C 5.975351 4.403166 3.772236 2.451088 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541136 4.942209 3.762445 2.451167 2.423812 25 C 4.158060 3.762397 2.485253 3.716588 1.401812 26 C 3.860725 6.240628 5.749203 10.281000 6.755759 27 C 4.868259 7.229974 6.544741 10.512115 7.359885 28 C 6.122597 8.522759 7.897415 11.846381 8.739470 29 C 6.573668 8.983920 8.545609 12.897753 9.538748 30 C 5.869166 8.214640 7.958914 12.719544 9.088143 31 C 4.527883 6.852966 6.606890 11.479929 7.760418 32 H 6.768162 7.946688 7.060835 8.904145 7.157100 33 H 5.721271 7.616380 7.214055 11.287682 8.079060 34 H 2.423315 4.170791 3.155572 7.093330 3.768559 35 H 2.118881 4.261870 4.330363 9.796772 5.699571 36 H 3.489530 1.080632 2.215237 6.603774 2.939257 37 H 4.825935 2.737562 2.728296 4.581538 2.162646 38 H 6.862946 5.066134 4.646249 2.673965 3.406732 39 H 6.183339 5.881616 4.632053 2.674488 3.407301 40 H 3.779804 4.033580 2.685859 4.591069 2.151791 41 H 4.885027 7.125788 6.264785 9.746487 6.893091 42 H 7.638023 10.050813 9.622180 13.915186 10.609138 43 H 6.515033 8.776692 8.662083 13.614879 9.866086 44 H 3.376768 5.133218 5.001435 9.872499 6.121800 45 H 2.554180 3.920959 3.532039 8.118866 4.475615 46 H 2.763858 4.791718 4.182519 8.565552 5.078163 47 H 2.689332 4.480380 4.393029 9.430228 5.579039 48 H 3.434342 5.703691 5.399231 10.233824 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410067 1.385614 0.000000 26 C 8.029961 9.070142 9.021918 7.912576 6.702580 27 C 8.693265 9.599848 9.351817 8.128866 7.044980 28 C 10.076024 10.982753 10.710322 9.465542 8.406253 29 C 10.839029 11.845406 11.699215 10.509089 9.368450 30 C 10.323037 11.429438 11.446163 10.350708 9.120955 31 C 8.969688 10.099998 10.178228 9.135196 7.873573 32 H 7.940254 8.389038 8.111381 7.339746 6.831388 33 H 9.098687 10.063263 10.119499 9.214517 8.156711 34 H 5.101002 5.995337 5.840087 4.722188 3.528026 35 H 6.800793 8.069976 8.397420 7.540832 6.166304 36 H 2.928291 4.248914 5.272150 5.287067 4.290794 37 H 1.085024 2.132648 3.388497 3.874374 3.403308 38 H 2.146675 1.084618 2.158948 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873448 3.393703 2.142597 1.084234 41 H 8.244094 9.036024 8.656745 7.381724 6.399164 42 H 11.916317 12.911644 12.736535 11.525832 10.407192 43 H 11.054629 12.213232 12.312912 11.263307 10.000915 44 H 7.088626 8.245708 8.555064 7.776938 6.541097 45 H 5.419260 6.517937 6.812259 6.091276 4.901653 46 H 6.433246 7.420248 7.299566 6.144515 4.914667 47 H 6.774067 7.930425 8.086475 7.124132 5.812677 48 H 7.825995 8.928269 8.927700 7.816115 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827403 2.429393 1.385713 0.000000 30 C 2.444363 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380246 2.723145 2.395681 1.385001 32 H 5.616950 5.600283 6.417956 7.181075 7.194822 33 H 3.148189 3.671678 4.080286 4.070639 3.593840 34 H 3.193332 3.609419 4.993914 5.875530 5.631646 35 H 2.762252 4.039799 4.996893 5.053584 4.100511 36 H 7.294822 8.306230 9.593917 10.024530 9.210569 37 H 8.335436 9.139979 10.509775 11.159164 10.518717 38 H 10.049560 10.624838 12.009955 12.843232 12.381155 39 H 8.134050 8.165229 9.447506 10.583515 10.567199 40 H 5.881336 6.107120 7.445930 8.457189 8.301714 41 H 2.147051 1.082844 2.147944 3.404948 3.868980 42 H 3.911355 3.405919 2.148287 1.084147 2.164120 43 H 3.411630 3.870102 3.379825 2.164113 1.084410 44 H 2.741650 3.991330 4.929870 4.986158 4.051204 45 H 3.459951 4.486558 5.711448 6.135345 5.431468 46 H 3.321349 3.651445 4.732480 5.438019 5.221028 47 H 4.004020 4.723064 5.635191 5.956280 5.402145 48 H 2.662843 3.187469 3.923782 4.232151 3.844593 31 32 33 34 35 31 C 0.000000 32 H 6.462114 0.000000 33 H 3.094498 4.161892 0.000000 34 H 4.431155 5.026004 4.972628 0.000000 35 H 2.829445 7.117576 4.766395 3.474564 0.000000 36 H 7.850878 8.751917 8.539389 5.213393 5.205151 37 H 9.141943 8.403462 9.278360 5.631061 6.814882 38 H 11.035650 9.149305 10.906054 7.019976 8.938916 39 H 9.429196 7.385908 9.487616 5.010151 8.078581 40 H 7.113753 6.459371 7.565865 2.740035 5.624286 41 H 3.368893 5.262441 4.235608 3.170687 4.520366 42 H 3.389605 7.960993 4.837612 6.929726 6.060476 43 H 2.135753 7.984227 4.096559 6.552613 4.572640 44 H 2.806471 5.154007 2.676823 3.641800 2.556935 45 H 4.104409 4.599085 3.786377 2.555044 3.024786 46 H 4.246052 7.405832 6.245136 2.639493 3.062180 47 H 4.424364 8.587208 6.822006 3.870958 2.512278 48 H 3.062509 7.870426 5.725318 3.737018 2.475288 36 37 38 39 40 36 H 0.000000 37 H 2.305460 0.000000 38 H 4.707940 2.456661 0.000000 39 H 6.301642 4.959094 4.305496 0.000000 40 H 4.763464 4.299952 4.958050 2.472597 0.000000 41 H 8.202808 8.801667 10.082781 7.316152 5.416164 42 H 11.087533 12.242293 13.914774 11.558737 9.475772 43 H 9.723452 11.167120 13.133722 11.532014 9.223405 44 H 6.023889 7.103680 9.055053 8.290314 6.096536 45 H 4.826106 5.525890 7.338633 6.660623 4.587126 46 H 5.803121 6.868288 8.444931 6.372338 4.036997 47 H 5.371080 6.958220 8.858592 7.544119 5.157638 48 H 6.700420 8.105736 9.917376 8.081605 5.697166 41 42 43 44 45 41 H 0.000000 42 H 4.290377 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477571 5.986138 4.529458 0.000000 45 H 4.562602 7.194352 6.082817 1.772390 0.000000 46 H 3.490515 6.393181 6.056303 4.762113 4.404008 47 H 4.891517 6.870241 5.982037 4.903849 4.822652 48 H 3.550634 5.129045 4.541964 4.412019 4.736142 46 47 48 46 H 0.000000 47 H 1.775445 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303343 0.0724285 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602771744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000015 0.000027 -0.000039 Rot= 1.000000 -0.000001 0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3373 3328. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2600 479. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 5 cycles NFock= 5 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 -0.000000757 0.000001075 -0.000000361 2 9 -0.000000010 0.000001405 0.000000137 3 9 -0.000000279 0.000000513 0.000000032 4 8 -0.000000600 0.000000531 0.000000392 5 7 0.000002066 0.000000011 -0.000000851 6 7 -0.000000228 -0.000000294 0.000000826 7 7 0.000001180 -0.000000359 0.000000371 8 7 -0.000000850 0.000000352 0.000000133 9 7 -0.000000033 -0.000002235 -0.000000678 10 6 0.000000880 -0.000001023 0.000000246 11 6 0.000000406 0.000000333 0.000000982 12 6 -0.000000425 0.000000340 0.000001400 13 6 -0.000000650 0.000000066 -0.000000776 14 6 -0.000000748 0.000001082 0.000000087 15 6 -0.000000074 0.000000396 -0.000000416 16 6 0.000001451 0.000000246 0.000000114 17 6 0.000000312 -0.000000350 0.000000545 18 6 -0.000000050 -0.000000018 -0.000000841 19 6 -0.000001022 -0.000001466 -0.000001550 20 6 -0.000000331 -0.000000768 0.000000089 21 6 -0.000000127 -0.000000630 -0.000000342 22 6 0.000000120 -0.000001339 -0.000000283 23 6 -0.000000348 -0.000001217 -0.000000961 24 6 0.000000099 -0.000001452 -0.000000255 25 6 -0.000000616 -0.000000712 -0.000000619 26 6 0.000000284 0.000000351 0.000000708 27 6 -0.000000451 0.000000686 0.000000100 28 6 0.000000169 0.000000336 0.000000444 29 6 -0.000000597 0.000001035 0.000000600 30 6 0.000000059 0.000001347 -0.000000023 31 6 0.000000852 0.000000857 0.000000735 32 1 0.000000888 -0.000001061 0.000000220 33 1 0.000000684 -0.000000040 0.000000700 34 1 0.000000069 -0.000000331 -0.000000716 35 1 0.000000014 0.000000099 0.000000620 36 1 0.000000081 0.000000254 0.000000009 37 1 0.000000060 -0.000000543 -0.000000305 38 1 -0.000000011 -0.000001240 -0.000000664 39 1 -0.000000738 -0.000001204 -0.000000898 40 1 -0.000000622 -0.000000411 -0.000000618 41 1 -0.000000001 -0.000000045 -0.000000308 42 1 -0.000000082 0.000001177 0.000000361 43 1 0.000000343 0.000001402 0.000000677 44 1 0.000001120 0.000000269 0.000000844 45 1 0.000000856 0.000000094 0.000000408 46 1 -0.000000911 0.000000421 -0.000000351 47 1 -0.000000808 0.000001012 -0.000000081 48 1 -0.000000628 0.000001047 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002235 RMS 0.000000718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001630 RMS 0.000000278 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= -8.23D-10 DEPred=-7.94D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.23D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00168 0.00293 0.00333 0.00426 0.00736 Eigenvalues --- 0.00892 0.00956 0.01258 0.01354 0.01636 Eigenvalues --- 0.01804 0.01896 0.02043 0.02072 0.02078 Eigenvalues --- 0.02138 0.02147 0.02181 0.02183 0.02190 Eigenvalues --- 0.02194 0.02210 0.02218 0.02218 0.02237 Eigenvalues --- 0.02244 0.02261 0.02269 0.02286 0.02421 Eigenvalues --- 0.02478 0.02497 0.03177 0.04531 0.04687 Eigenvalues --- 0.04915 0.05214 0.05462 0.05566 0.05605 Eigenvalues --- 0.05627 0.05921 0.06403 0.06612 0.07024 Eigenvalues --- 0.07375 0.08406 0.08559 0.09724 0.12717 Eigenvalues --- 0.15397 0.15635 0.15777 0.15881 0.15951 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16023 0.16036 0.16211 0.16789 0.18266 Eigenvalues --- 0.18864 0.19526 0.20886 0.22011 0.22077 Eigenvalues --- 0.22468 0.22889 0.23299 0.23381 0.23938 Eigenvalues --- 0.24230 0.24612 0.24734 0.24977 0.24988 Eigenvalues --- 0.25033 0.25130 0.25781 0.25900 0.27017 Eigenvalues --- 0.27762 0.29056 0.29667 0.29908 0.30879 Eigenvalues --- 0.31820 0.33651 0.34458 0.34517 0.34577 Eigenvalues --- 0.34619 0.34637 0.34703 0.34811 0.35328 Eigenvalues --- 0.35419 0.35455 0.35486 0.35492 0.35510 Eigenvalues --- 0.35670 0.35847 0.35970 0.36379 0.36554 Eigenvalues --- 0.40290 0.40442 0.40969 0.41773 0.42430 Eigenvalues --- 0.43019 0.44115 0.45487 0.45849 0.46727 Eigenvalues --- 0.46928 0.46966 0.47418 0.47738 0.47811 Eigenvalues --- 0.48055 0.48240 0.50077 0.51804 0.52310 Eigenvalues --- 0.52470 0.54373 0.54586 0.56833 0.59559 Eigenvalues --- 0.63144 0.68068 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.51028007D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99501 0.00499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 -0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 -0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84685 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 -0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 -0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 -0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 -0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 -0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 -0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 -0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 -0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00000 0.00000 2.89680 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 -0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 -0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 -0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 -0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R39 2.64757 -0.00000 -0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 -0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 -0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 -0.00000 0.00000 0.00000 2.61862 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85598 0.00000 -0.00000 0.00001 0.00001 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11187 -0.00000 -0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 -0.00000 -0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 -0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 -0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 -0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 -0.00000 0.00000 0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 -0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 -0.00000 -0.00000 -0.00000 1.85928 A18 1.92935 0.00000 -0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00001 -0.00001 1.91708 A22 1.92663 -0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 -0.00000 -0.00001 -0.00001 1.87226 A24 1.90756 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92612 0.00000 0.00000 0.00001 0.00001 1.92613 A27 1.94611 0.00000 -0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88484 0.00000 -0.00000 0.00001 0.00001 1.88485 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 -0.00000 -0.00000 -0.00000 1.89081 A33 1.92399 0.00000 -0.00000 0.00000 0.00000 1.92399 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 -0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 -0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 0.00000 -0.00000 0.00000 0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A43 2.10624 0.00000 -0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 -0.00000 -0.00000 0.00000 0.00000 2.24918 A45 1.98996 -0.00000 -0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 -0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 0.00000 -0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 -0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 -0.00000 0.00000 0.00000 2.07586 A54 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.012028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976616 6.695424 2 9 0 -1.994684 10.815171 2.800196 3 9 0 2.387077 9.360021 -0.035980 4 8 0 1.081028 8.426377 4.479690 5 7 0 1.111808 11.204135 5.090484 6 7 0 2.122558 10.931635 5.940600 7 7 0 2.691104 12.623261 4.552717 8 7 0 -0.489730 7.380874 6.490466 9 7 0 3.765543 4.212363 11.970362 10 6 0 3.042693 11.807419 5.578758 11 6 0 1.467789 12.209664 4.271993 12 6 0 -0.110342 10.433938 5.116222 13 6 0 -0.055250 9.193686 4.184287 14 6 0 -1.352910 8.342874 4.379068 15 6 0 -1.366177 7.118975 3.456174 16 6 0 -1.476045 7.894214 5.808502 17 6 0 -2.183973 7.277339 8.050533 18 6 0 -0.864701 7.031781 7.769195 19 6 0 2.980429 4.692425 11.260085 20 6 0 0.122869 6.437167 8.679382 21 6 0 -0.115404 6.360238 10.059252 22 6 0 0.815449 5.786594 10.908683 23 6 0 2.015175 5.282119 10.387269 24 6 0 2.268705 5.360181 9.011581 25 6 0 1.328066 5.933187 8.170873 26 6 0 0.069023 9.646632 2.734904 27 6 0 1.185422 9.289377 1.978357 28 6 0 1.299993 9.719836 0.665848 29 6 0 0.336218 10.505659 0.054438 30 6 0 -0.782271 10.869043 0.796881 31 6 0 -0.894944 10.438603 2.108466 32 1 0 4.000133 11.862376 6.079556 33 1 0 0.813038 12.606199 3.508466 34 1 0 0.897911 7.979767 5.329483 35 1 0 -2.211511 8.977354 4.142505 36 1 0 -2.733970 7.069979 8.957324 37 1 0 -1.029305 6.766883 10.479610 38 1 0 0.623715 5.734050 11.974925 39 1 0 3.197101 4.969575 8.608834 40 1 0 1.518930 5.987319 7.104945 41 1 0 1.958321 8.675343 2.423486 42 1 0 0.459802 10.823352 -0.974723 43 1 0 -1.569038 11.481936 0.371084 44 1 0 -0.941545 11.084410 4.839256 45 1 0 -0.251297 10.109643 6.148743 46 1 0 -0.485304 6.498889 3.638157 47 1 0 -2.260652 6.517211 3.635768 48 1 0 -1.365708 7.427322 2.407835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916374 0.000000 3 F 8.710050 5.418597 0.000000 4 O 4.634441 4.241113 4.792571 0.000000 5 N 5.441413 3.879047 5.595329 2.844284 0.000000 6 N 5.931276 5.179516 6.185423 3.081454 1.348543 7 N 7.626817 5.319505 5.638910 4.495721 2.190271 8 N 2.553702 5.260929 7.401861 2.757459 4.375180 9 N 9.342805 12.683423 13.135859 9.004148 10.161687 10 C 7.211681 5.837820 6.159941 4.060483 2.081029 11 C 6.590667 4.012421 5.246350 3.808672 1.344522 12 C 4.083934 3.009994 5.825427 2.419677 1.444824 13 C 4.031227 2.882070 4.878861 1.402553 2.495020 14 C 2.845499 3.002826 5.874925 2.437448 3.842885 15 C 3.712536 3.806204 5.595029 2.957313 5.049744 16 C 1.734622 4.225030 7.157533 2.930454 4.262406 17 C 1.713046 6.333887 9.519651 4.973071 5.919779 18 C 2.540638 6.346799 8.770149 4.068366 5.337660 19 C 8.183165 11.567605 12.236813 7.970186 9.162864 20 C 3.979676 7.629926 9.467167 4.744727 6.048320 21 C 4.695248 8.721927 10.824731 6.068928 7.046846 22 C 6.069245 9.946406 11.620028 6.954922 7.955439 23 C 6.759229 10.210647 11.198737 6.757106 7.996392 24 C 6.292593 9.301328 9.892982 5.599123 7.131985 25 C 4.977817 7.982394 8.956402 4.461150 6.108883 26 C 5.260886 2.372473 3.623992 2.357426 3.010311 27 C 6.418403 3.621676 2.346598 2.648081 3.654730 28 C 7.588181 4.075548 1.343050 4.033160 4.670756 29 C 7.835399 3.614980 2.350891 4.945807 5.143069 30 C 6.922504 2.342246 3.607710 4.795996 4.704768 31 C 5.602198 1.352672 4.066159 3.684592 3.674986 32 H 7.999032 6.912936 6.801729 4.784018 3.123134 33 H 6.771966 3.404811 5.057507 4.299536 2.134907 34 H 4.096829 4.775344 5.736803 0.977313 3.240281 35 H 2.843566 2.286127 6.225205 3.355306 4.111163 36 H 2.447718 7.244531 10.599478 6.036823 6.843516 37 H 4.419104 8.734643 11.356657 6.573162 7.301798 38 H 6.765907 10.809693 12.669607 7.977237 8.806565 39 H 7.118197 9.739913 9.729592 5.785938 7.456338 40 H 4.922005 7.361012 7.944911 3.610087 5.607046 41 H 6.555290 4.510768 2.588743 2.249356 3.771505 42 H 8.869097 4.502730 2.595567 5.990161 6.112024 43 H 7.364228 2.554669 4.507669 5.765408 5.434781 44 H 4.146815 2.310706 6.149893 3.359349 2.072127 45 H 3.494298 3.840565 6.765631 2.719230 2.043497 46 H 4.204398 4.648731 5.471374 2.622363 5.176810 47 H 3.462190 4.386500 6.569984 3.940044 5.954573 48 H 4.608826 3.468007 4.877597 3.358157 5.253476 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442331 6.430801 0.000000 9 N 9.176385 11.265837 7.627323 0.000000 10 C 1.320824 1.357194 5.736160 9.952887 0.000000 11 C 2.201439 1.321502 5.663102 11.335845 2.085608 12 C 2.431696 3.599830 3.369523 10.035423 3.470162 13 C 3.293623 4.409103 2.965387 10.001749 4.286421 14 C 4.606403 5.891173 2.475586 10.044273 5.723955 15 C 5.734110 6.925396 3.169176 10.357332 6.776799 16 C 4.710978 6.426975 1.304381 8.888126 5.982052 17 C 6.029254 8.036167 2.305425 7.756022 7.345021 18 C 5.241787 7.365740 1.377540 6.858431 6.547706 19 C 8.243822 10.390893 6.482208 1.162479 9.105190 20 C 5.630269 7.867208 2.461140 5.389747 6.854112 21 C 6.547475 8.799084 3.730690 4.829850 7.727883 22 C 7.270614 9.521366 4.875024 3.508336 8.343803 23 C 7.190371 9.401662 5.085705 2.591205 8.170502 24 C 6.363441 8.533009 4.248315 3.508902 7.345081 25 C 5.530806 7.726967 2.867743 4.831008 6.645720 26 C 4.018050 4.363493 4.421551 11.335309 4.647497 27 C 4.390285 4.473163 5.177610 11.501011 4.769998 28 C 5.474311 5.047060 6.526870 12.814181 5.615309 29 C 6.165985 5.501294 7.202008 13.905217 6.287901 30 C 5.907604 5.408134 6.683548 13.778267 6.194937 31 C 4.902413 4.858686 5.358715 12.559585 5.424166 32 H 2.100209 2.150289 6.357011 9.658122 1.081901 33 H 3.230214 2.148925 6.155774 12.279147 3.145715 34 H 3.253729 5.037951 1.905807 8.155851 4.394673 35 H 5.082963 6.123442 3.320572 10.941008 6.138302 36 H 6.899194 8.925858 3.349427 7.712849 8.199261 37 H 6.919683 9.125057 4.072026 5.633691 8.124440 38 H 8.103980 10.335594 5.833616 3.490937 9.145939 39 H 6.619689 8.676811 4.888207 3.492329 7.480729 40 H 5.115303 7.205802 2.520773 5.645353 6.206823 41 H 4.181856 4.544959 4.920257 10.692383 4.576189 42 H 7.113239 6.226634 8.275344 14.906653 7.112512 43 H 6.704492 6.077621 7.445163 14.691755 6.963755 44 H 3.259605 3.955541 4.080050 10.965143 4.116280 45 H 2.520750 4.186084 2.760400 9.208917 3.749360 46 H 5.634840 6.959448 2.985562 9.629305 6.662821 47 H 6.634148 7.914830 3.468628 10.540057 7.738668 48 H 6.076894 6.932245 4.175808 11.318464 6.976676 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379862 1.552342 0.000000 14 C 4.787471 2.541638 1.563887 0.000000 15 C 5.883200 3.914315 2.559903 1.532918 0.000000 16 C 5.445193 2.965568 2.518999 1.503243 2.479217 17 C 7.206980 4.782702 4.811622 3.912248 4.669261 18 C 6.669438 4.379725 4.263872 3.667462 4.342952 19 C 10.374507 8.959067 8.918722 8.913585 9.256466 20 C 7.386178 5.359541 5.275983 4.929741 5.473940 21 C 8.379419 6.405357 6.522826 6.142211 6.763191 22 C 9.258890 7.483816 7.588405 7.339770 7.878745 23 C 9.256734 7.670919 7.619974 7.537288 7.927652 24 C 8.367831 6.824713 6.587814 6.593386 6.867916 25 C 7.390193 5.626426 5.332662 5.231827 5.558186 26 C 3.299746 2.514498 1.523587 2.534750 2.994843 27 C 3.724053 3.582628 2.532696 3.619725 3.661318 28 C 4.385394 4.722798 3.806958 4.766752 4.653908 29 C 4.687414 5.081950 4.350882 5.121837 5.093092 30 C 4.351601 4.392893 3.848363 4.420319 4.634198 31 C 3.660603 3.108411 2.562018 3.123691 3.613628 32 H 3.130601 4.456956 5.211534 6.628245 7.627534 33 H 1.081162 2.855911 3.585514 4.860579 5.904350 34 H 4.397167 2.661769 1.921871 2.470087 3.062081 35 H 4.899168 2.735813 2.167488 1.093491 2.153883 36 H 8.125483 5.740532 5.870908 4.948537 5.668854 37 H 8.625188 6.561838 6.816835 6.309127 7.040320 38 H 10.098575 8.346831 8.551264 8.271037 8.857020 39 H 8.614964 7.279889 6.928024 7.069135 7.210640 40 H 6.837091 5.136338 4.614008 4.607224 4.787277 41 H 4.018585 3.823984 2.724622 3.859934 3.813268 42 H 5.519594 6.129953 5.434747 6.172663 6.057182 43 H 4.996899 5.073700 4.697676 5.095523 5.347369 44 H 2.718985 1.091202 2.188457 2.810163 4.221126 45 H 3.299627 1.091391 2.176350 2.732540 4.175761 46 H 6.068713 4.220176 2.783008 2.168403 1.092503 47 H 6.834477 4.707051 3.511152 2.170146 1.092913 48 H 5.862985 4.236868 2.827211 2.173513 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735074 6.607121 5.695957 0.000000 20 C 3.594643 2.534336 1.468775 4.227269 0.000000 21 C 4.719459 3.025724 2.501355 3.715882 1.402403 22 C 5.975353 4.403166 3.772238 2.451087 2.423365 23 C 6.322718 5.203276 4.267238 1.428727 2.798543 24 C 5.541136 4.942210 3.762446 2.451166 2.423813 25 C 4.158060 3.762399 2.485253 3.716587 1.401812 26 C 3.860727 6.240629 5.749207 10.281010 6.755767 27 C 4.868254 7.229968 6.544734 10.512112 7.359882 28 C 6.122595 8.522757 7.897410 11.846374 8.739466 29 C 6.573674 8.983926 8.545613 12.897754 9.538752 30 C 5.869180 8.214655 7.958928 12.719557 9.088158 31 C 4.527898 6.852980 6.606905 11.479948 7.760436 32 H 6.768183 7.946728 7.060888 8.904261 7.157176 33 H 5.721265 7.616377 7.214067 11.287737 8.079088 34 H 2.423312 4.170794 3.155578 7.093344 3.768571 35 H 2.118879 4.261865 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215238 6.603774 2.939257 37 H 4.825940 2.737561 2.728299 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673964 3.406733 39 H 6.183337 5.881618 4.632054 2.674488 3.407302 40 H 3.779800 4.033581 2.685857 4.591069 2.151790 41 H 4.885014 7.125775 6.264771 9.746477 6.893079 42 H 7.638029 10.050820 9.622183 13.915184 10.609141 43 H 6.515052 8.776714 8.662102 13.614898 9.866106 44 H 3.376755 5.133197 5.001424 9.872507 6.121798 45 H 2.554192 3.920967 3.532048 8.118874 4.475625 46 H 2.763856 4.791713 4.182510 8.565535 5.078152 47 H 2.689335 4.480382 4.393026 9.430216 5.579033 48 H 3.434342 5.703691 5.399227 10.233812 6.521393 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029974 9.070155 9.021928 7.912582 6.702584 27 C 8.693265 9.599848 9.351814 8.128858 7.044971 28 C 10.076025 10.982752 10.710315 9.465531 8.406242 29 C 10.839039 11.845415 11.699216 10.509085 9.368446 30 C 10.323058 11.429458 11.446177 10.350715 9.120962 31 C 8.969712 10.100022 10.178246 9.135209 7.873584 32 H 7.940349 8.389148 8.111488 7.339834 6.831459 33 H 9.098727 10.063311 10.119547 9.214555 8.156739 34 H 5.101019 5.995355 5.840102 4.722198 3.528034 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928288 4.248912 5.272150 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403309 38 H 2.146675 1.084618 2.158948 3.409865 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147940 40 H 3.396769 3.873448 3.393703 2.142598 1.084233 41 H 8.244086 9.036016 8.656734 7.381709 6.399148 42 H 11.916326 12.911651 12.736535 11.525825 10.407186 43 H 11.054656 12.213258 12.312931 11.263319 10.000927 44 H 7.088629 8.245715 8.555070 7.776940 6.541093 45 H 5.419279 6.517954 6.812268 6.091276 4.901651 46 H 6.433234 7.420233 7.299550 6.144502 4.914656 47 H 6.774058 7.930415 8.086465 7.124125 5.812672 48 H 7.825990 8.928262 8.927690 7.816105 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786223 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616925 5.600246 6.417903 7.181017 7.194772 33 H 3.148173 3.671677 4.080281 4.070618 3.593802 34 H 3.193327 3.609403 4.993897 5.875519 5.631643 35 H 2.762265 4.039807 4.996907 5.053605 4.100538 36 H 7.294822 8.306223 9.593914 10.024536 9.210583 37 H 8.335452 9.139983 10.509780 11.159180 10.518744 38 H 10.049576 10.624841 12.009957 12.843244 12.381179 39 H 8.134052 8.165217 9.447488 10.583504 10.567200 40 H 5.881332 6.107104 7.445911 8.457177 8.301712 41 H 2.147052 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148287 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741670 3.991350 4.929898 4.986192 4.051240 45 H 3.459954 4.486549 5.711444 6.135353 5.431486 46 H 3.321361 3.651450 4.732485 5.438028 5.221043 47 H 4.004025 4.723065 5.635195 5.956288 5.402160 48 H 2.662849 3.187469 3.923786 4.232160 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462079 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431157 5.026037 4.972644 0.000000 35 H 2.829471 7.117587 4.766384 3.474564 0.000000 36 H 7.850892 8.751958 8.539383 5.213397 5.205144 37 H 9.141971 8.403557 9.278399 5.631079 6.814888 38 H 11.035676 9.149424 10.906109 7.019995 8.938922 39 H 9.429204 7.385988 9.487652 5.010157 8.078581 40 H 7.113755 6.459418 7.565879 2.740033 5.624282 41 H 3.368894 5.262416 4.235621 3.170664 4.520369 42 H 3.389605 7.960928 4.837593 6.929713 6.060498 43 H 2.135753 7.984175 4.096513 6.552613 4.572670 44 H 2.806502 5.154004 2.676828 3.641803 2.556943 45 H 4.104429 4.599078 3.786379 2.555042 3.024815 46 H 4.246070 7.405847 6.245139 2.639482 3.062180 47 H 4.424378 8.587218 6.821991 3.870950 2.512270 48 H 3.062523 7.870419 5.725303 3.737003 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707937 2.456661 0.000000 39 H 6.301646 4.959095 4.305497 0.000000 40 H 4.763468 4.299951 4.958050 2.472598 0.000000 41 H 8.202794 8.801662 10.082775 7.316134 5.416142 42 H 11.087540 12.242308 13.914785 11.558723 9.475758 43 H 9.723474 11.167154 13.133753 11.532018 9.223407 44 H 6.023863 7.103684 9.055062 8.290314 6.096525 45 H 4.826111 5.525916 7.338655 6.660616 4.587110 46 H 5.803118 6.868277 8.444915 6.372325 4.036988 47 H 5.371084 6.958212 8.858581 7.544112 5.157637 48 H 6.700422 8.105733 9.917368 8.081593 5.697157 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477586 5.986174 4.529496 0.000000 45 H 4.562584 7.194359 6.082842 1.772390 0.000000 46 H 3.490513 6.393189 6.056320 4.762121 4.404015 47 H 4.891512 6.870251 5.982055 4.903849 4.822667 48 H 3.550630 5.129054 4.541980 4.412031 4.736154 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303344 0.0724282 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9589572369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000023 0.000004 -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 1286. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2965 2785. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000241 0.000000610 0.000000234 2 9 0.000000701 0.000000912 0.000000960 3 9 -0.000000198 0.000000482 -0.000000155 4 8 0.000000158 -0.000000229 0.000000016 5 7 0.000000725 0.000000285 0.000000209 6 7 0.000000586 -0.000000400 0.000000310 7 7 0.000001031 -0.000000144 0.000000727 8 7 -0.000000685 -0.000000009 -0.000000394 9 7 -0.000000561 -0.000002049 -0.000001171 10 6 0.000000845 -0.000000964 0.000000287 11 6 0.000000809 -0.000000527 0.000000681 12 6 0.000000150 -0.000000210 0.000000341 13 6 -0.000000153 0.000000743 -0.000000398 14 6 0.000000074 0.000000667 0.000000035 15 6 -0.000000238 0.000000811 -0.000000099 16 6 0.000000747 0.000000345 0.000000379 17 6 0.000000027 0.000000072 0.000000006 18 6 -0.000000078 -0.000000036 -0.000000016 19 6 -0.000000134 -0.000001737 -0.000000763 20 6 -0.000000103 -0.000000538 -0.000000240 21 6 -0.000000148 -0.000000674 -0.000000783 22 6 0.000000230 -0.000001269 -0.000000643 23 6 -0.000000626 -0.000001205 -0.000000807 24 6 -0.000000447 -0.000001178 -0.000000567 25 6 -0.000000739 -0.000000619 -0.000000467 26 6 -0.000000491 0.000000610 0.000000229 27 6 0.000000052 0.000000502 -0.000000260 28 6 -0.000000434 0.000000570 0.000000528 29 6 0.000000060 0.000001086 0.000000251 30 6 0.000000278 0.000001128 0.000000271 31 6 -0.000000118 0.000000683 0.000000840 32 1 0.000000896 -0.000000958 0.000000232 33 1 0.000000793 0.000000231 0.000000634 34 1 -0.000000379 -0.000000379 0.000000378 35 1 -0.000000044 0.000000944 0.000000223 36 1 0.000000037 0.000000133 0.000000055 37 1 0.000000012 -0.000000540 -0.000000220 38 1 0.000000002 -0.000001265 -0.000000582 39 1 -0.000000660 -0.000001278 -0.000000857 40 1 -0.000000561 -0.000000568 -0.000000642 41 1 -0.000000308 0.000000215 -0.000000292 42 1 -0.000000067 0.000001139 0.000000410 43 1 0.000000238 0.000001398 0.000000729 44 1 0.000000492 0.000000620 0.000000419 45 1 0.000000634 -0.000000024 0.000000366 46 1 -0.000000781 0.000000565 -0.000000323 47 1 -0.000000822 0.000000948 -0.000000094 48 1 -0.000000563 0.000001099 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001270 RMS 0.000000188 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -7.96D-11 DEPred=-8.01D-11 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.05D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00184 0.00289 0.00332 0.00438 0.00737 Eigenvalues --- 0.00816 0.00957 0.01187 0.01339 0.01632 Eigenvalues --- 0.01804 0.01897 0.02046 0.02073 0.02079 Eigenvalues --- 0.02139 0.02147 0.02179 0.02183 0.02186 Eigenvalues --- 0.02193 0.02210 0.02218 0.02220 0.02237 Eigenvalues --- 0.02244 0.02261 0.02267 0.02295 0.02427 Eigenvalues --- 0.02494 0.02508 0.03227 0.04560 0.04691 Eigenvalues --- 0.04934 0.05188 0.05462 0.05551 0.05621 Eigenvalues --- 0.05727 0.05916 0.06606 0.06846 0.07272 Eigenvalues --- 0.07404 0.08556 0.08635 0.09734 0.12717 Eigenvalues --- 0.15119 0.15580 0.15724 0.15820 0.15952 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16017 0.16041 0.16166 0.16769 0.18071 Eigenvalues --- 0.19110 0.19554 0.20659 0.21992 0.22173 Eigenvalues --- 0.22406 0.22918 0.23302 0.23374 0.23937 Eigenvalues --- 0.24445 0.24571 0.24836 0.24985 0.24995 Eigenvalues --- 0.25096 0.25207 0.25774 0.26012 0.27073 Eigenvalues --- 0.27756 0.29385 0.29791 0.30595 0.31441 Eigenvalues --- 0.33179 0.33615 0.34471 0.34525 0.34579 Eigenvalues --- 0.34656 0.34709 0.34805 0.35325 0.35419 Eigenvalues --- 0.35430 0.35468 0.35486 0.35501 0.35588 Eigenvalues --- 0.35827 0.35957 0.36089 0.36489 0.36590 Eigenvalues --- 0.40292 0.40514 0.41048 0.41839 0.42435 Eigenvalues --- 0.43010 0.44264 0.45500 0.46232 0.46765 Eigenvalues --- 0.46922 0.46953 0.47575 0.47707 0.48006 Eigenvalues --- 0.48080 0.49059 0.50555 0.51858 0.52345 Eigenvalues --- 0.52805 0.54450 0.54625 0.56934 0.59580 Eigenvalues --- 0.63495 0.68169 1.26395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.56435629D-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= 1.84190326D-03 Quartic linear search produced a step of -0.14612. Iteration 1 RMS(Cart)= 0.00001503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 -0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 -0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 -0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84685 0.00000 0.00000 -0.00000 -0.00000 1.84685 R7 2.54838 0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 -0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 -0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 0.00000 2.60317 R15 2.19677 -0.00000 -0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 -0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 -0.00000 0.00000 -0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 -0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 -0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.64947 -0.00000 -0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 -0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 -0.00000 0.00000 0.00000 2.63638 R44 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 -0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 -0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 -0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 -0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 -0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 -0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 -0.00000 -0.00000 -0.00000 1.89869 A17 1.85928 -0.00000 0.00000 -0.00000 -0.00000 1.85928 A18 1.92935 -0.00000 -0.00000 0.00000 0.00000 1.92935 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.475158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976641 6.695429 2 9 0 -1.994680 10.815165 2.800204 3 9 0 2.387072 9.360028 -0.035992 4 8 0 1.081036 8.426378 4.479692 5 7 0 1.111805 11.204143 5.090478 6 7 0 2.122554 10.931654 5.940598 7 7 0 2.691089 12.623283 4.552712 8 7 0 -0.489725 7.380866 6.490466 9 7 0 3.765526 4.212334 11.970366 10 6 0 3.042683 11.807446 5.578757 11 6 0 1.467780 12.209673 4.271984 12 6 0 -0.110340 10.433937 5.116219 13 6 0 -0.055243 9.193684 4.184284 14 6 0 -1.352900 8.342869 4.379066 15 6 0 -1.366162 7.118967 3.456177 16 6 0 -1.476034 7.894216 5.808503 17 6 0 -2.183964 7.277361 8.050539 18 6 0 -0.864696 7.031786 7.769198 19 6 0 2.980417 4.692402 11.260088 20 6 0 0.122869 6.437164 8.679385 21 6 0 -0.115401 6.360242 10.059256 22 6 0 0.815447 5.786592 10.908687 23 6 0 2.015167 5.282103 10.387272 24 6 0 2.268694 5.360157 9.011584 25 6 0 1.328060 5.933171 8.170876 26 6 0 0.069027 9.646630 2.734901 27 6 0 1.185423 9.289378 1.978349 28 6 0 1.299988 9.719839 0.665840 29 6 0 0.336209 10.505661 0.054435 30 6 0 -0.782277 10.869041 0.796883 31 6 0 -0.894944 10.438598 2.108468 32 1 0 4.000120 11.862414 6.079558 33 1 0 0.813027 12.606200 3.508455 34 1 0 0.897914 7.979763 5.329481 35 1 0 -2.211502 8.977345 4.142499 36 1 0 -2.733960 7.070015 8.957334 37 1 0 -1.029298 6.766897 10.479614 38 1 0 0.623716 5.734054 11.974930 39 1 0 3.197085 4.969541 8.608836 40 1 0 1.518922 5.987299 7.104947 41 1 0 1.958327 8.675345 2.423473 42 1 0 0.459789 10.823356 -0.974726 43 1 0 -1.569048 11.481933 0.371090 44 1 0 -0.941548 11.084403 4.839255 45 1 0 -0.251288 10.109642 6.148740 46 1 0 -0.485292 6.498877 3.638170 47 1 0 -2.260640 6.517207 3.635764 48 1 0 -1.365681 7.427312 2.407836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441394 3.879034 5.595333 2.844289 0.000000 6 N 5.931259 5.179504 6.185435 3.081463 1.348543 7 N 7.626796 5.319493 5.638924 4.495732 2.190271 8 N 2.553702 5.260925 7.401871 2.757462 4.375193 9 N 9.342805 12.683423 13.135887 9.004157 10.161717 10 C 7.211663 5.837808 6.159958 4.060495 2.081029 11 C 6.590645 4.012408 5.246354 3.808678 1.344522 12 C 4.083913 3.009982 5.825429 2.419677 1.444825 13 C 4.031219 2.882064 4.878863 1.402553 2.495021 14 C 2.845499 3.002821 5.874925 2.437446 3.842885 15 C 3.712546 3.806208 5.595030 2.957311 5.049745 16 C 1.734623 4.225020 7.157536 2.930451 4.262404 17 C 1.713046 6.333869 9.519656 4.973069 5.919769 18 C 2.540638 6.346788 8.770160 4.068367 5.337664 19 C 8.183165 11.567603 12.236839 7.970194 9.162891 20 C 3.979676 7.629919 9.467183 4.744732 6.048333 21 C 4.695247 8.721918 10.824745 6.068930 7.046855 22 C 6.069245 9.946399 11.620045 6.954925 7.955454 23 C 6.759229 10.210644 11.198760 6.757113 7.996415 24 C 6.292593 9.301328 9.893008 5.599132 7.132014 25 C 4.977816 7.982392 8.956424 4.461159 6.108908 26 C 5.260878 2.372472 3.623992 2.357430 3.010312 27 C 6.418400 3.621675 2.346598 2.648091 3.654735 28 C 7.588176 4.075548 1.343050 4.033169 4.670759 29 C 7.835389 3.614981 2.350891 4.945815 5.143068 30 C 6.922489 2.342247 3.607710 4.796001 4.704763 31 C 5.602182 1.352672 4.066159 3.684594 3.674981 32 H 7.999016 6.912924 6.801751 4.784032 3.123134 33 H 6.771943 3.404797 5.057504 4.299539 2.134907 34 H 4.096822 4.775338 5.736813 0.977313 3.240293 35 H 2.843562 2.286121 6.225200 3.355305 4.111163 36 H 2.447719 7.244510 10.599483 6.036820 6.843501 37 H 4.419104 8.734630 11.356667 6.573161 7.301798 38 H 6.765907 10.809684 12.669623 7.977239 8.806576 39 H 7.118197 9.739915 9.729622 5.785950 7.456373 40 H 4.922004 7.361012 7.944936 3.610099 5.607075 41 H 6.555293 4.510767 2.588742 2.249369 3.771516 42 H 8.869087 4.502730 2.595567 5.990169 6.112022 43 H 7.364209 2.554670 4.507669 5.765412 5.434773 44 H 4.146786 2.310693 6.149896 3.359350 2.072127 45 H 3.494280 3.840556 6.765632 2.719225 2.043496 46 H 4.204404 4.648739 5.471392 2.622366 5.176817 47 H 3.462209 4.386495 6.569981 3.940045 5.954573 48 H 4.608838 3.468017 4.877586 3.358147 5.253471 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442348 6.430817 0.000000 9 N 9.176423 11.265881 7.627323 0.000000 10 C 1.320824 1.357194 5.736177 9.952934 0.000000 11 C 2.201439 1.321502 5.663114 11.335879 2.085608 12 C 2.431695 3.599830 3.369530 10.035438 3.470162 13 C 3.293627 4.409107 2.965394 10.001759 4.286426 14 C 4.606405 5.891175 2.475587 10.044274 5.723958 15 C 5.734115 6.925400 3.169171 10.357324 6.776805 16 C 4.710979 6.426975 1.304380 8.888125 5.982053 17 C 6.029246 8.036156 2.305425 7.756021 7.345013 18 C 5.241795 7.365747 1.377540 6.858431 6.547715 19 C 8.243857 10.390932 6.482208 1.162479 9.105232 20 C 5.630288 7.867226 2.461140 5.389747 6.854133 21 C 6.547488 8.799096 3.730690 4.829850 7.727897 22 C 7.270633 9.521386 4.875024 3.508335 8.343825 23 C 7.190402 9.401696 5.085705 2.591206 8.170539 24 C 6.363481 8.533050 4.248314 3.508902 7.345127 25 C 5.530841 7.727001 2.867741 4.831009 6.645759 26 C 4.018054 4.363498 4.421556 11.335321 4.647502 27 C 4.390296 4.473175 5.177619 11.501031 4.770012 28 C 5.474320 5.047070 6.526878 12.814203 5.615321 29 C 6.165988 5.501297 7.202014 13.905236 6.287907 30 C 5.907603 5.408132 6.683550 13.778279 6.194937 31 C 4.902410 4.858684 5.358716 12.559593 5.424164 32 H 2.100209 2.150289 6.357030 9.658177 1.081901 33 H 3.230214 2.148926 6.155783 12.279177 3.145715 34 H 3.253747 5.037968 1.905808 8.155861 4.394693 35 H 5.082964 6.123441 3.320574 10.941010 6.138303 36 H 6.899180 8.925841 3.349427 7.712848 8.199246 37 H 6.919685 9.125059 4.072027 5.633691 8.124442 38 H 8.103995 10.335609 5.833616 3.490935 9.145956 39 H 6.619737 8.676863 4.888205 3.492330 7.480787 40 H 5.115343 7.205842 2.520769 5.645355 6.206868 41 H 4.181874 4.544977 4.920270 10.692408 4.576210 42 H 7.113242 6.226637 8.275349 14.906673 7.112518 43 H 6.704487 6.077615 7.445163 14.691765 6.963749 44 H 3.259603 3.955542 4.080053 10.965155 4.116279 45 H 2.520745 4.186082 2.760407 9.208928 3.749355 46 H 5.634851 6.959463 2.985551 9.629290 6.662836 47 H 6.634154 7.914833 3.468626 10.540053 7.738674 48 H 6.076891 6.932243 4.175802 11.318451 6.976674 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379863 1.552342 0.000000 14 C 4.787470 2.541636 1.563886 0.000000 15 C 5.883201 3.914314 2.559903 1.532918 0.000000 16 C 5.445190 2.965563 2.518998 1.503243 2.479218 17 C 7.206969 4.782690 4.811618 3.912248 4.669267 18 C 6.669442 4.379724 4.263875 3.667462 4.342951 19 C 10.374537 8.959081 8.918731 8.913585 9.256457 20 C 7.386191 5.359546 5.275989 4.929741 5.473936 21 C 8.379428 6.405359 6.522829 6.142211 6.763188 22 C 9.258905 7.483822 7.588410 7.339770 7.878740 23 C 9.256760 7.670931 7.619982 7.537288 7.927644 24 C 8.367863 6.824728 6.587825 6.593385 6.867906 25 C 7.390220 5.626439 5.332671 5.231827 5.558177 26 C 3.299746 2.514498 1.523587 2.534748 2.994843 27 C 3.724058 3.582631 2.532698 3.619725 3.661317 28 C 4.385396 4.722799 3.806959 4.766750 4.653909 29 C 4.687411 5.081949 4.350882 5.121835 5.093094 30 C 4.351595 4.392889 3.848361 4.420316 4.634201 31 C 3.660597 3.108407 2.562016 3.123687 3.613629 32 H 3.130601 4.456956 5.211540 6.628250 7.627543 33 H 1.081162 2.855913 3.585513 4.860575 5.904348 34 H 4.397179 2.661772 1.921871 2.470081 3.062071 35 H 4.899165 2.735812 2.167487 1.093491 2.153882 36 H 8.125466 5.740516 5.870903 4.948537 5.668862 37 H 8.625188 6.561835 6.816836 6.309127 7.040320 38 H 10.098587 8.346835 8.551268 8.271038 8.857017 39 H 8.615004 7.279909 6.928036 7.069134 7.210628 40 H 6.837121 5.136354 4.614019 4.607222 4.787265 41 H 4.018595 3.823991 2.724627 3.859936 3.813268 42 H 5.519591 6.129951 5.434747 6.172661 6.057185 43 H 4.996889 5.073694 4.697674 5.095519 5.347373 44 H 2.718987 1.091202 2.188457 2.810159 4.221124 45 H 3.299627 1.091391 2.176350 2.732541 4.175761 46 H 6.068722 4.220179 2.783014 2.168404 1.092503 47 H 6.834475 4.707049 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827205 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501355 3.715882 1.402402 22 C 5.975353 4.403166 3.772238 2.451087 2.423364 23 C 6.322717 5.203276 4.267238 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716587 1.401812 26 C 3.860725 6.240626 5.749209 10.281021 6.755773 27 C 4.868256 7.229970 6.544742 10.512130 7.359893 28 C 6.122596 8.522757 7.897416 11.846394 8.739478 29 C 6.573672 8.983922 8.545616 12.897770 9.538760 30 C 5.869175 8.214646 7.958926 12.719567 9.088160 31 C 4.527892 6.852970 6.606902 11.479954 7.760436 32 H 6.768186 7.946721 7.060899 8.904312 7.157201 33 H 5.721260 7.616364 7.214068 11.287763 8.079099 34 H 2.423306 4.170791 3.155578 7.093353 3.768575 35 H 2.118879 4.261863 4.330362 9.796777 5.699574 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825940 2.737560 2.728299 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885020 7.125784 6.264784 9.746500 6.893097 42 H 7.638027 10.050816 9.622186 13.915201 10.609149 43 H 6.515046 8.776701 8.662097 13.614905 9.866105 44 H 3.376746 5.133177 5.001418 9.872517 6.121798 45 H 2.554188 3.920955 3.532046 8.118884 4.475628 46 H 2.763853 4.791713 4.182503 8.565520 5.078141 47 H 2.689340 4.480396 4.393032 9.430213 5.579035 48 H 3.434343 5.703697 5.399225 10.233800 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029977 9.070161 9.021937 7.912594 6.702594 27 C 8.693275 9.599861 9.351830 8.128877 7.044988 28 C 10.076035 10.982765 10.710333 9.465551 8.406260 29 C 10.839044 11.845423 11.699230 10.509101 9.368460 30 C 10.323058 11.429461 11.446184 10.350726 9.120971 31 C 8.969710 10.100023 10.178251 9.135217 7.873590 32 H 7.940366 8.389174 8.111532 7.339888 6.831504 33 H 9.098734 10.063324 10.119569 9.214582 8.156760 34 H 5.101021 5.995359 5.840109 4.722208 3.528043 35 H 6.800799 8.069983 8.397425 7.540835 6.166305 36 H 2.928286 4.248911 5.272150 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244102 9.036034 8.656755 7.381734 6.399171 42 H 11.916332 12.911660 12.736549 11.525843 10.407201 43 H 11.054653 12.213258 12.312936 11.263327 10.000932 44 H 7.088626 8.245716 8.555078 7.776952 6.541102 45 H 5.419280 6.517958 6.812276 6.091288 4.901661 46 H 6.433224 7.420221 7.299536 6.144485 4.914641 47 H 6.774063 7.930417 8.086463 7.124119 5.812668 48 H 7.825986 8.928255 8.927679 7.816092 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444365 2.786223 2.381945 1.390786 0.000000 31 C 1.396020 2.380245 2.723144 2.395680 1.385001 32 H 5.616933 5.600263 6.417919 7.181025 7.194774 33 H 3.148170 3.671677 4.080278 4.070610 3.593792 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039803 4.996901 5.053597 4.100529 36 H 7.294817 8.306225 9.593914 10.024530 9.210571 37 H 8.335452 9.139989 10.509786 11.159181 10.518739 38 H 10.049580 10.624851 12.009968 12.843250 12.381180 39 H 8.134066 8.165239 9.447513 10.583525 10.567215 40 H 5.881344 6.107123 7.445931 8.457193 8.301722 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741671 3.991354 4.929900 4.986192 4.051237 45 H 3.459954 4.486551 5.711445 6.135351 5.431484 46 H 3.321372 3.651464 4.732501 5.438045 5.221057 47 H 4.004022 4.723062 5.635191 5.956283 5.402153 48 H 2.662843 3.187458 3.923777 4.232158 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462079 0.000000 33 H 3.094451 4.161893 0.000000 34 H 4.431156 5.026060 4.972651 0.000000 35 H 2.829464 7.117589 4.766379 3.474560 0.000000 36 H 7.850879 8.751944 8.539364 5.213393 5.205142 37 H 9.141965 8.403561 9.278398 5.631079 6.814889 38 H 11.035676 9.149444 10.906119 7.019998 8.938924 39 H 9.429214 7.386056 9.487686 5.010169 8.078581 40 H 7.113763 6.459470 7.565903 2.740044 5.624281 41 H 3.368894 5.262441 4.235625 3.170677 4.520368 42 H 3.389605 7.960936 4.837584 6.929719 6.060490 43 H 2.135754 7.984172 4.096500 6.552613 4.572661 44 H 2.806499 5.154002 2.676832 3.641804 2.556940 45 H 4.104425 4.599073 3.786380 2.555041 3.024820 46 H 4.246081 7.405865 6.245146 2.639473 3.062180 47 H 4.424372 8.587228 6.821984 3.870945 2.512265 48 H 3.062525 7.870419 5.725296 3.736988 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305448 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763467 4.299950 4.958050 2.472599 0.000000 41 H 8.202803 8.801675 10.082792 7.316161 5.416167 42 H 11.087534 12.242309 13.914792 11.558746 9.475776 43 H 9.723457 11.167146 13.133751 11.532031 9.223415 44 H 6.023838 7.103676 9.055062 8.290330 6.096536 45 H 4.826095 5.525912 7.338657 6.660630 4.587122 46 H 5.803121 6.868270 8.444904 6.372307 4.036971 47 H 5.371102 6.958220 8.858584 7.544103 5.157628 48 H 6.700430 8.105732 9.917363 8.081576 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477593 5.986173 4.529490 0.000000 45 H 4.562589 7.194358 6.082838 1.772391 0.000000 46 H 3.490526 6.393207 6.056334 4.762124 4.404014 47 H 4.891512 6.870245 5.982048 4.903843 4.822669 48 H 3.550614 5.129053 4.541987 4.412030 4.736151 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724279 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9585131518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000018 0.000006 -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 2219. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2219. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1505. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000049 0.000000505 0.000000268 2 9 0.000000353 0.000001001 0.000000658 3 9 -0.000000324 0.000000467 -0.000000084 4 8 0.000000284 0.000000129 -0.000000647 5 7 0.000000628 -0.000000099 0.000000221 6 7 0.000000683 -0.000000394 0.000000336 7 7 0.000000945 -0.000000411 0.000000500 8 7 -0.000000203 0.000000121 -0.000000300 9 7 -0.000000570 -0.000001976 -0.000001253 10 6 0.000000901 -0.000000813 0.000000380 11 6 0.000000756 -0.000000147 0.000000747 12 6 0.000000407 0.000000025 0.000000246 13 6 -0.000000012 0.000000661 0.000000130 14 6 -0.000000197 0.000000397 0.000000042 15 6 -0.000000460 0.000000811 0.000000025 16 6 -0.000000237 0.000000415 0.000000162 17 6 -0.000000062 0.000000328 -0.000000109 18 6 -0.000000100 -0.000000210 -0.000000015 19 6 -0.000000063 -0.000001896 -0.000000595 20 6 -0.000000123 -0.000000542 -0.000000367 21 6 -0.000000138 -0.000000658 -0.000000514 22 6 -0.000000166 -0.000001109 -0.000000557 23 6 -0.000000496 -0.000001238 -0.000000845 24 6 -0.000000483 -0.000001068 -0.000000898 25 6 -0.000000484 -0.000000719 -0.000000539 26 6 -0.000000072 0.000000494 0.000000363 27 6 -0.000000107 0.000000416 0.000000065 28 6 -0.000000223 0.000000647 0.000000234 29 6 0.000000025 0.000000988 0.000000340 30 6 0.000000158 0.000001119 0.000000522 31 6 0.000000010 0.000000992 0.000000541 32 1 0.000000929 -0.000001019 0.000000222 33 1 0.000000849 0.000000229 0.000000662 34 1 -0.000000228 -0.000000362 0.000000395 35 1 -0.000000067 0.000000923 0.000000339 36 1 -0.000000012 0.000000082 0.000000028 37 1 0.000000043 -0.000000587 -0.000000180 38 1 -0.000000049 -0.000001281 -0.000000510 39 1 -0.000000565 -0.000001300 -0.000000900 40 1 -0.000000478 -0.000000612 -0.000000589 41 1 -0.000000249 0.000000127 -0.000000106 42 1 -0.000000045 0.000001121 0.000000423 43 1 0.000000240 0.000001389 0.000000729 44 1 0.000000565 0.000000519 0.000000550 45 1 0.000000471 -0.000000036 0.000000319 46 1 -0.000000698 0.000000573 -0.000000339 47 1 -0.000000709 0.000000968 -0.000000095 48 1 -0.000000576 0.000001031 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000603 RMS 0.000000074 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= -1.41D-11 DEPred=-1.48D-11 R= 9.56D-01 Trust test= 9.56D-01 RLast= 6.31D-05 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00178 0.00299 0.00327 0.00416 0.00725 Eigenvalues --- 0.00848 0.00955 0.01210 0.01345 0.01630 Eigenvalues --- 0.01804 0.01897 0.02048 0.02072 0.02079 Eigenvalues --- 0.02139 0.02147 0.02181 0.02183 0.02187 Eigenvalues --- 0.02193 0.02210 0.02218 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02266 0.02297 0.02427 Eigenvalues --- 0.02493 0.02505 0.03245 0.04548 0.04698 Eigenvalues --- 0.04934 0.05148 0.05459 0.05548 0.05616 Eigenvalues --- 0.05815 0.05918 0.06617 0.06852 0.07271 Eigenvalues --- 0.07383 0.08532 0.08571 0.09694 0.12674 Eigenvalues --- 0.14932 0.15547 0.15722 0.15868 0.15953 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16013 0.16043 0.16146 0.16757 0.18210 Eigenvalues --- 0.18996 0.19592 0.20734 0.22001 0.22159 Eigenvalues --- 0.22454 0.22915 0.23270 0.23369 0.23950 Eigenvalues --- 0.24438 0.24597 0.24830 0.24991 0.25001 Eigenvalues --- 0.25094 0.25196 0.25791 0.25997 0.27198 Eigenvalues --- 0.27779 0.29386 0.29789 0.30663 0.31523 Eigenvalues --- 0.32985 0.33608 0.34464 0.34525 0.34572 Eigenvalues --- 0.34657 0.34712 0.34807 0.35310 0.35405 Eigenvalues --- 0.35419 0.35467 0.35480 0.35498 0.35528 Eigenvalues --- 0.35814 0.35881 0.35972 0.36491 0.36620 Eigenvalues --- 0.40317 0.40443 0.41060 0.41815 0.42432 Eigenvalues --- 0.43031 0.44242 0.45508 0.46103 0.46748 Eigenvalues --- 0.46860 0.46959 0.47549 0.47692 0.47996 Eigenvalues --- 0.48083 0.48921 0.49823 0.51829 0.52401 Eigenvalues --- 0.52921 0.54387 0.54729 0.56993 0.59562 Eigenvalues --- 0.63277 0.68216 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.59129441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77838598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84685 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 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-3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.982015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976607 6.695416 2 9 0 -1.994685 10.815170 2.800208 3 9 0 2.387063 9.360032 -0.035995 4 8 0 1.081029 8.426373 4.479686 5 7 0 1.111813 11.204123 5.090491 6 7 0 2.122548 10.931625 5.940625 7 7 0 2.691125 12.623237 4.552737 8 7 0 -0.489729 7.380871 6.490461 9 7 0 3.765547 4.212387 11.970370 10 6 0 3.042694 11.807400 5.578790 11 6 0 1.467813 12.209643 4.271996 12 6 0 -0.110342 10.433933 5.116219 13 6 0 -0.055249 9.193682 4.184282 14 6 0 -1.352909 8.342870 4.379062 15 6 0 -1.366175 7.118973 3.456166 16 6 0 -1.476043 7.894209 5.808496 17 6 0 -2.183974 7.277333 8.050526 18 6 0 -0.864701 7.031780 7.769190 19 6 0 2.980433 4.692445 11.260090 20 6 0 0.122869 6.437170 8.679379 21 6 0 -0.115402 6.360249 10.059249 22 6 0 0.815452 5.786611 10.908683 23 6 0 2.015178 5.282133 10.387272 24 6 0 2.268706 5.360187 9.011583 25 6 0 1.328066 5.933188 8.170873 26 6 0 0.069020 9.646631 2.734900 27 6 0 1.185415 9.289379 1.978347 28 6 0 1.299981 9.719844 0.665839 29 6 0 0.336203 10.505670 0.054438 30 6 0 -0.782282 10.869050 0.796887 31 6 0 -0.894950 10.438604 2.108470 32 1 0 4.000127 11.862357 6.079602 33 1 0 0.813076 12.606176 3.508456 34 1 0 0.897909 7.979761 5.329478 35 1 0 -2.211509 8.977350 4.142499 36 1 0 -2.733971 7.069972 8.957317 37 1 0 -1.029303 6.766896 10.479606 38 1 0 0.623719 5.734073 11.974926 39 1 0 3.197101 4.969579 8.608837 40 1 0 1.518929 5.987315 7.104944 41 1 0 1.958317 8.675343 2.423469 42 1 0 0.459783 10.823368 -0.974723 43 1 0 -1.569052 11.481945 0.371096 44 1 0 -0.941540 11.084410 4.839249 45 1 0 -0.251303 10.109637 6.148738 46 1 0 -0.485304 6.498883 3.638152 47 1 0 -2.260652 6.517211 3.635755 48 1 0 -1.365700 7.427323 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916362 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634441 4.241110 4.792579 0.000000 5 N 5.441412 3.879047 5.595336 2.844280 0.000000 6 N 5.931263 5.179516 6.185455 3.081460 1.348543 7 N 7.626816 5.319518 5.638920 4.495711 2.190271 8 N 2.553702 5.260919 7.401867 2.757458 4.375170 9 N 9.342805 12.683409 13.135877 9.004147 10.161664 10 C 7.211671 5.837827 6.159974 4.060481 2.081029 11 C 6.590671 4.012431 5.246341 3.808658 1.344522 12 C 4.083935 3.009982 5.825427 2.419677 1.444825 13 C 4.031228 2.882064 4.878862 1.402553 2.495020 14 C 2.845499 3.002819 5.874924 2.437447 3.842884 15 C 3.712534 3.806203 5.595027 2.957312 5.049742 16 C 1.734623 4.225020 7.157534 2.930453 4.262401 17 C 1.713046 6.333873 9.519654 4.973071 5.919772 18 C 2.540638 6.346786 8.770156 4.068365 5.337648 19 C 8.183165 11.567591 12.236830 7.970185 9.162841 20 C 3.979676 7.629913 9.467177 4.744726 6.048304 21 C 4.695247 8.721909 10.824739 6.068925 7.046825 22 C 6.069245 9.946388 11.620038 6.954918 7.955416 23 C 6.759229 10.210633 11.198752 6.757104 7.996370 24 C 6.292592 9.301318 9.892999 5.599122 7.131968 25 C 4.977815 7.982384 8.956417 4.461150 6.108869 26 C 5.260884 2.372472 3.623992 2.357429 3.010317 27 C 6.418403 3.621675 2.346598 2.648088 3.654737 28 C 7.588178 4.075548 1.343050 4.033166 4.670763 29 C 7.835393 3.614981 2.350891 4.945813 5.143077 30 C 6.922495 2.342247 3.607710 4.795999 4.704775 31 C 5.602190 1.352672 4.066159 3.684594 3.674992 32 H 7.999018 6.912944 6.801774 4.784021 3.123135 33 H 6.771978 3.404825 5.057471 4.299516 2.134907 34 H 4.096827 4.775338 5.736813 0.977314 3.240275 35 H 2.843565 2.286119 6.225201 3.355306 4.111165 36 H 2.447719 7.244517 10.599482 6.036823 6.843508 37 H 4.419104 8.734622 11.356662 6.573158 7.301775 38 H 6.765907 10.809673 12.669616 7.977232 8.806539 39 H 7.118196 9.739905 9.729613 5.785938 7.456322 40 H 4.922003 7.361006 7.944928 3.610089 5.607036 41 H 6.555294 4.510767 2.588742 2.249366 3.771512 42 H 8.869091 4.502731 2.595567 5.990167 6.112032 43 H 7.364217 2.554670 4.507669 5.765411 5.434787 44 H 4.146825 2.310691 6.149884 3.359350 2.072128 45 H 3.494296 3.840548 6.765634 2.719232 2.043496 46 H 4.204395 4.648732 5.471382 2.622365 5.176810 47 H 3.462189 4.386493 6.569980 3.940045 5.954572 48 H 4.608826 3.468009 4.877588 3.358151 5.253472 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442315 6.430786 0.000000 9 N 9.176352 11.265792 7.627323 0.000000 10 C 1.320824 1.357194 5.736142 9.952841 0.000000 11 C 2.201438 1.321502 5.663091 11.335813 2.085608 12 C 2.431695 3.599830 3.369520 10.035414 3.470162 13 C 3.293628 4.409101 2.965387 10.001748 4.286424 14 C 4.606401 5.891172 2.475586 10.044273 5.723954 15 C 5.734112 6.925393 3.169179 10.357339 6.776800 16 C 4.710967 6.426968 1.304380 8.888125 5.982041 17 C 6.029234 8.036156 2.305425 7.756021 7.345001 18 C 5.241765 7.365722 1.377540 6.858431 6.547682 19 C 8.243789 10.390850 6.482208 1.162479 9.105144 20 C 5.630241 7.867181 2.461140 5.389748 6.854079 21 C 6.547440 8.799051 3.730689 4.829851 7.727842 22 C 7.270576 9.521327 4.875023 3.508336 8.343757 23 C 7.190338 9.401623 5.085704 2.591206 8.170459 24 C 6.363416 8.532974 4.248315 3.508903 7.345045 25 C 5.530784 7.726939 2.867742 4.831009 6.645691 26 C 4.018067 4.363502 4.421551 11.335309 4.647513 27 C 4.390311 4.473170 5.177614 11.501020 4.770022 28 C 5.474339 5.047073 6.526873 12.814192 5.615338 29 C 6.166009 5.501312 7.202009 13.905224 6.287930 30 C 5.907622 5.408155 6.683545 13.778267 6.194961 31 C 4.902425 4.858703 5.358711 12.559581 5.424183 32 H 2.100209 2.150289 6.356991 9.658065 1.081901 33 H 3.230214 2.148926 6.155767 12.279119 3.145715 34 H 3.253727 5.037938 1.905805 8.155850 4.394665 35 H 5.082962 6.123448 3.320572 10.941007 6.138304 36 H 6.899172 8.925847 3.349426 7.712847 8.199240 37 H 6.919644 9.125025 4.072024 5.633692 8.124398 38 H 8.103939 10.335552 5.833615 3.490935 9.145890 39 H 6.619669 8.676776 4.888207 3.492330 7.480697 40 H 5.115291 7.205780 2.520772 5.645355 6.206803 41 H 4.181885 4.544959 4.920265 10.692397 4.576211 42 H 7.113265 6.226654 8.275345 14.906662 7.112544 43 H 6.704507 6.077645 7.445158 14.691752 6.963778 44 H 3.259602 3.955544 4.080054 10.965138 4.116280 45 H 2.520743 4.186083 2.760396 9.208910 3.749354 46 H 5.634845 6.959445 2.985564 9.629312 6.662823 47 H 6.634148 7.914828 3.468634 10.540071 7.738667 48 H 6.076896 6.932242 4.175809 11.318468 6.976677 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379857 1.552341 0.000000 14 C 4.787470 2.541637 1.563886 0.000000 15 C 5.883196 3.914314 2.559902 1.532918 0.000000 16 C 5.445190 2.965567 2.518999 1.503243 2.479217 17 C 7.206977 4.782701 4.811622 3.912248 4.669262 18 C 6.669427 4.379722 4.263872 3.667462 4.342955 19 C 10.374476 8.959059 8.918720 8.913585 9.256472 20 C 7.386159 5.359535 5.275982 4.929740 5.473944 21 C 8.379396 6.405348 6.522822 6.142209 6.763195 22 C 9.258863 7.483806 7.588401 7.339768 7.878749 23 C 9.256706 7.670911 7.619972 7.537287 7.927657 24 C 8.367805 6.824707 6.587814 6.593386 6.867921 25 C 7.390173 5.626423 5.332662 5.231827 5.558190 26 C 3.299745 2.514497 1.523586 2.534747 2.994840 27 C 3.724046 3.582629 2.532697 3.619724 3.661315 28 C 4.385389 4.722797 3.806958 4.766750 4.653906 29 C 4.687416 5.081946 4.350881 5.121834 5.093091 30 C 4.351609 4.392887 3.848361 4.420315 4.634197 31 C 3.660611 3.108405 2.562015 3.123686 3.613626 32 H 3.130601 4.456956 5.211539 6.628244 7.627536 33 H 1.081162 2.855913 3.585504 4.860578 5.904343 34 H 4.397154 2.661768 1.921871 2.470085 3.062080 35 H 4.899174 2.735812 2.167488 1.093491 2.153882 36 H 8.125481 5.740531 5.870908 4.948537 5.668856 37 H 8.625167 6.561826 6.816830 6.309124 7.040322 38 H 10.098546 8.346819 8.551259 8.271035 8.857025 39 H 8.614939 7.279886 6.928025 7.069136 7.210645 40 H 6.837074 5.136338 4.614011 4.607225 4.787280 41 H 4.018572 3.823989 2.724626 3.859935 3.813267 42 H 5.519596 6.129948 5.434746 6.172660 6.057181 43 H 4.996910 5.073692 4.697673 5.095518 5.347368 44 H 2.718990 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732536 4.175758 46 H 6.068707 4.220178 2.783011 2.168403 1.092503 47 H 6.834474 4.707050 3.511151 2.170146 1.092913 48 H 5.862978 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719458 3.025723 2.501354 3.715883 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942209 3.762445 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240628 5.749206 10.281010 6.755766 27 C 4.868255 7.229970 6.544738 10.512120 7.359887 28 C 6.122595 8.522757 7.897413 11.846384 8.739471 29 C 6.573671 8.983923 8.545613 12.897759 9.538754 30 C 5.869175 8.214648 7.958923 12.719556 9.088154 31 C 4.527892 6.852973 6.606899 11.479943 7.760430 32 H 6.768171 7.946703 7.060859 8.904206 7.157138 33 H 5.721265 7.616381 7.214061 11.287711 8.079075 34 H 2.423309 4.170792 3.155576 7.093343 3.768569 35 H 2.118879 4.261864 4.330361 9.796774 5.699571 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825938 2.737561 2.728298 4.581538 2.162646 38 H 6.862947 5.066133 4.646251 2.673963 3.406732 39 H 6.183337 5.881616 4.632053 2.674489 3.407301 40 H 3.779799 4.033578 2.685855 4.591070 2.151789 41 H 4.885019 7.125782 6.264779 9.746490 6.893090 42 H 7.638027 10.050817 9.622183 13.915191 10.609143 43 H 6.515046 8.776704 8.662095 13.614894 9.866100 44 H 3.376761 5.133203 5.001427 9.872502 6.121797 45 H 2.554187 3.920964 3.532043 8.118867 4.475618 46 H 2.763855 4.791712 4.182511 8.565542 5.078155 47 H 2.689338 4.480386 4.393034 9.430230 5.579043 48 H 3.434342 5.703692 5.399228 10.233816 6.521395 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029970 9.070152 9.021927 7.912584 6.702586 27 C 8.693268 9.599852 9.351820 8.128867 7.044980 28 C 10.076028 10.982757 10.710324 9.465542 8.406252 29 C 10.839037 11.845415 11.699220 10.509092 9.368452 30 C 10.323051 11.429452 11.446174 10.350717 9.120963 31 C 8.969703 10.100013 10.178241 9.135207 7.873582 32 H 7.940300 8.389093 8.111436 7.339792 6.831425 33 H 9.098712 10.063292 10.119523 9.214533 8.156721 34 H 5.101015 5.995351 5.840099 4.722197 3.528033 35 H 6.800795 8.069979 8.397422 7.540833 6.166304 36 H 2.928287 4.248912 5.272149 5.287068 4.290794 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244095 9.036026 8.656746 7.381724 6.399162 42 H 11.916325 12.911652 12.736540 11.525834 10.407194 43 H 11.054645 12.213248 12.312926 11.263318 10.000926 44 H 7.088625 8.245710 8.555066 7.776939 6.541094 45 H 5.419269 6.517944 6.812260 6.091272 4.901648 46 H 6.433237 7.420238 7.299556 6.144507 4.914660 47 H 6.774069 7.930427 8.086477 7.124136 5.812682 48 H 7.825992 8.928264 8.927693 7.816108 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616946 5.600278 6.417942 7.181055 7.194802 33 H 3.148160 3.671649 4.080251 4.070598 3.593797 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294820 8.306225 9.593914 10.024532 9.210576 37 H 8.335446 9.139983 10.509780 11.159174 10.518732 38 H 10.049572 10.624843 12.009960 12.843241 12.381171 39 H 8.134056 8.165229 9.447503 10.583516 10.567205 40 H 5.881337 6.107115 7.445924 8.457187 8.301717 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411630 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486551 5.711444 6.135349 5.431479 46 H 3.321364 3.651455 4.732491 5.438035 5.221048 47 H 4.004021 4.723061 5.635190 5.956282 5.402153 48 H 2.662842 3.187460 3.923778 4.232156 3.844606 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026031 4.972628 0.000000 35 H 2.829464 7.117588 4.766393 3.474563 0.000000 36 H 7.850884 8.751929 8.539390 5.213395 5.205144 37 H 9.141958 8.403506 9.278387 5.631075 6.814883 38 H 11.035666 9.149363 10.906088 7.019991 8.938919 39 H 9.429204 7.385951 9.487628 5.010158 8.078581 40 H 7.113757 6.459396 7.565862 2.740034 5.624283 41 H 3.368894 5.262447 4.235589 3.170676 4.520368 42 H 3.389605 7.960969 4.837573 6.929719 6.060491 43 H 2.135754 7.984204 4.096517 6.552614 4.572662 44 H 2.806491 5.154003 2.676837 3.641805 2.556949 45 H 4.104421 4.599072 3.786383 2.555043 3.024811 46 H 4.246073 7.405851 6.245129 2.639482 3.062180 47 H 4.424371 8.587219 6.821986 3.870951 2.512267 48 H 3.062521 7.870423 5.725291 3.736999 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305452 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301643 4.959094 4.305496 0.000000 40 H 4.763464 4.299950 4.958050 2.472599 0.000000 41 H 8.202801 8.801669 10.082784 7.316150 5.416157 42 H 11.087536 12.242303 13.914783 11.558736 9.475770 43 H 9.723463 11.167139 13.133741 11.532021 9.223410 44 H 6.023869 7.103678 9.055055 8.290314 6.096528 45 H 4.826108 5.525904 7.338643 6.660613 4.587111 46 H 5.803117 6.868279 8.444920 6.372331 4.036991 47 H 5.371088 6.958222 8.858593 7.544123 5.157644 48 H 6.700423 8.105734 9.917371 8.081595 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986161 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490518 6.393197 6.056325 4.762126 4.404015 47 H 4.891511 6.870244 5.982048 4.903851 4.822664 48 H 3.550619 5.129050 4.541981 4.412030 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724283 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596060734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000026 -0.000007 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 3.89D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2439 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2249 200. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000037 0.000000655 0.000000213 2 9 0.000000294 0.000001073 0.000000636 3 9 -0.000000331 0.000000507 -0.000000049 4 8 -0.000000124 -0.000000013 -0.000000061 5 7 0.000000746 -0.000000053 0.000000302 6 7 0.000000672 -0.000000587 0.000000379 7 7 0.000000858 -0.000000373 0.000000447 8 7 -0.000000304 0.000000030 -0.000000112 9 7 -0.000000442 -0.000002060 -0.000001109 10 6 0.000000752 -0.000000748 0.000000309 11 6 0.000000890 -0.000000019 0.000000613 12 6 0.000000354 0.000000097 0.000000450 13 6 0.000000056 0.000000349 0.000000103 14 6 -0.000000147 0.000000551 0.000000159 15 6 -0.000000546 0.000000764 -0.000000136 16 6 -0.000000037 0.000000451 0.000000001 17 6 -0.000000017 0.000000190 0.000000028 18 6 -0.000000152 -0.000000205 -0.000000108 19 6 -0.000000463 -0.000001667 -0.000001009 20 6 -0.000000219 -0.000000532 -0.000000323 21 6 -0.000000087 -0.000000730 -0.000000354 22 6 -0.000000075 -0.000001136 -0.000000550 23 6 -0.000000343 -0.000001324 -0.000000750 24 6 -0.000000453 -0.000001156 -0.000000709 25 6 -0.000000339 -0.000000742 -0.000000557 26 6 -0.000000005 0.000000568 0.000000211 27 6 -0.000000131 0.000000436 0.000000009 28 6 -0.000000165 0.000000602 0.000000149 29 6 -0.000000051 0.000000991 0.000000357 30 6 0.000000141 0.000001144 0.000000487 31 6 0.000000199 0.000000909 0.000000466 32 1 0.000000888 -0.000001013 0.000000256 33 1 0.000000849 0.000000199 0.000000720 34 1 -0.000000210 -0.000000103 -0.000000127 35 1 0.000000012 0.000000874 0.000000321 36 1 -0.000000006 0.000000129 0.000000042 37 1 0.000000053 -0.000000556 -0.000000185 38 1 -0.000000056 -0.000001255 -0.000000546 39 1 -0.000000594 -0.000001296 -0.000000917 40 1 -0.000000489 -0.000000605 -0.000000567 41 1 -0.000000267 0.000000160 -0.000000139 42 1 -0.000000050 0.000001139 0.000000407 43 1 0.000000240 0.000001406 0.000000718 44 1 0.000000604 0.000000408 0.000000605 45 1 0.000000484 0.000000058 0.000000373 46 1 -0.000000695 0.000000543 -0.000000293 47 1 -0.000000680 0.000000973 -0.000000125 48 1 -0.000000578 0.000000970 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000039 Search for a local minimum. Step number 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= 5.96D-11 DEPred=-8.98D-12 R=-6.63D+00 Trust test=-6.63D+00 RLast= 7.34D-05 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00294 0.00326 0.00413 0.00722 Eigenvalues --- 0.00830 0.00959 0.01194 0.01337 0.01630 Eigenvalues --- 0.01804 0.01896 0.02048 0.02075 0.02079 Eigenvalues --- 0.02138 0.02148 0.02182 0.02183 0.02188 Eigenvalues --- 0.02194 0.02210 0.02218 0.02220 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02298 0.02430 Eigenvalues --- 0.02494 0.02507 0.03253 0.04580 0.04696 Eigenvalues --- 0.04947 0.05137 0.05445 0.05549 0.05614 Eigenvalues --- 0.05779 0.05915 0.06622 0.06860 0.07265 Eigenvalues --- 0.07393 0.08564 0.08569 0.09723 0.12692 Eigenvalues --- 0.14958 0.15556 0.15729 0.15880 0.15953 Eigenvalues --- 0.15995 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16012 0.16044 0.16137 0.16768 0.18258 Eigenvalues --- 0.19009 0.19618 0.20787 0.22009 0.22206 Eigenvalues --- 0.22509 0.22914 0.23270 0.23371 0.23948 Eigenvalues --- 0.24439 0.24599 0.24836 0.24988 0.25002 Eigenvalues --- 0.25105 0.25215 0.25789 0.25987 0.27184 Eigenvalues --- 0.27776 0.29390 0.29786 0.30625 0.31514 Eigenvalues --- 0.32968 0.33605 0.34460 0.34520 0.34568 Eigenvalues --- 0.34665 0.34720 0.34807 0.35309 0.35392 Eigenvalues --- 0.35419 0.35470 0.35476 0.35495 0.35516 Eigenvalues --- 0.35804 0.35864 0.35968 0.36480 0.36643 Eigenvalues --- 0.40315 0.40406 0.41039 0.41824 0.42434 Eigenvalues --- 0.43017 0.44300 0.45508 0.46092 0.46727 Eigenvalues --- 0.46869 0.46964 0.47527 0.47672 0.47999 Eigenvalues --- 0.48086 0.48848 0.49599 0.51832 0.52471 Eigenvalues --- 0.52940 0.54311 0.54766 0.56968 0.59572 Eigenvalues --- 0.63207 0.68249 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.54399617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75985807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84685 R7 2.54838 0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85928 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27972 -0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 0.00000 0.00000 0.00001 0.00001 -0.82494 D7 -2.92424 -0.00000 0.00000 0.00001 0.00001 -2.92424 D8 0.00245 0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 0.00000 0.00000 -0.00332 D11 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D121 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000021 0.000004 NO Predicted change in Energy=-6.530376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976639 6.695427 2 9 0 -1.994686 10.815159 2.800201 3 9 0 2.387074 9.360037 -0.035991 4 8 0 1.081035 8.426380 4.479690 5 7 0 1.111803 11.204138 5.090484 6 7 0 2.122544 10.931648 5.940613 7 7 0 2.691096 12.623272 4.552729 8 7 0 -0.489725 7.380866 6.490463 9 7 0 3.765529 4.212338 11.970363 10 6 0 3.042679 11.807435 5.578778 11 6 0 1.467788 12.209665 4.271992 12 6 0 -0.110345 10.433936 5.116216 13 6 0 -0.055245 9.193684 4.184282 14 6 0 -1.352901 8.342866 4.379063 15 6 0 -1.366161 7.118965 3.456173 16 6 0 -1.476036 7.894214 5.808500 17 6 0 -2.183962 7.277362 8.050537 18 6 0 -0.864694 7.031788 7.769196 19 6 0 2.980420 4.692407 11.260086 20 6 0 0.122871 6.437168 8.679383 21 6 0 -0.115392 6.360260 10.059255 22 6 0 0.815457 5.786610 10.908686 23 6 0 2.015170 5.282107 10.387270 24 6 0 2.268691 5.360149 9.011580 25 6 0 1.328056 5.933162 8.170872 26 6 0 0.069024 9.646630 2.734899 27 6 0 1.185423 9.289382 1.978349 28 6 0 1.299989 9.719845 0.665841 29 6 0 0.336208 10.505664 0.054435 30 6 0 -0.782280 10.869040 0.796881 31 6 0 -0.894948 10.438596 2.108465 32 1 0 4.000112 11.862401 6.079587 33 1 0 0.813043 12.606192 3.508456 34 1 0 0.897914 7.979766 5.329481 35 1 0 -2.211504 8.977342 4.142496 36 1 0 -2.733957 7.070015 8.957333 37 1 0 -1.029284 6.766926 10.479614 38 1 0 0.623730 5.734082 11.974931 39 1 0 3.197077 4.969521 8.608830 40 1 0 1.518913 5.987279 7.104941 41 1 0 1.958328 8.675351 2.423474 42 1 0 0.459788 10.823360 -0.974726 43 1 0 -1.569052 11.481930 0.371087 44 1 0 -0.941549 11.084406 4.839246 45 1 0 -0.251302 10.109641 6.148737 46 1 0 -0.485289 6.498879 3.638164 47 1 0 -2.260637 6.517201 3.635763 48 1 0 -1.365685 7.427310 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441389 3.879043 5.595334 2.844285 0.000000 6 N 5.931247 5.179512 6.185445 3.081461 1.348543 7 N 7.626792 5.319510 5.638925 4.495724 2.190271 8 N 2.553702 5.260923 7.401870 2.757461 4.375184 9 N 9.342805 12.683423 13.135885 9.004157 10.161706 10 C 7.211652 5.837821 6.159968 4.060489 2.081029 11 C 6.590644 4.012424 5.246349 3.808670 1.344522 12 C 4.083912 3.009983 5.825427 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495021 14 C 2.845499 3.002819 5.874926 2.437447 3.842884 15 C 3.712547 3.806205 5.595033 2.957312 5.049744 16 C 1.734623 4.225019 7.157536 2.930451 4.262400 17 C 1.713046 6.333867 9.519656 4.973067 5.919759 18 C 2.540639 6.346786 8.770159 4.068366 5.337654 19 C 8.183165 11.567603 12.236837 7.970193 9.162880 20 C 3.979676 7.629917 9.467181 4.744729 6.048321 21 C 4.695248 8.721912 10.824740 6.068923 7.046833 22 C 6.069246 9.946394 11.620039 6.954919 7.955433 23 C 6.759229 10.210643 11.198758 6.757111 7.996403 24 C 6.292592 9.301331 9.893010 5.599136 7.132012 25 C 4.977815 7.982394 8.956427 4.461163 6.108907 26 C 5.260878 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670761 29 C 7.835389 3.614981 2.350891 4.945814 5.143073 30 C 6.922489 2.342247 3.607710 4.796000 4.704771 31 C 5.602182 1.352672 4.066159 3.684594 3.674988 32 H 7.999002 6.912937 6.801765 4.784028 3.123134 33 H 6.771947 3.404816 5.057489 4.299529 2.134907 34 H 4.096821 4.775337 5.736814 0.977313 3.240284 35 H 2.843562 2.286118 6.225201 3.355305 4.111164 36 H 2.447719 7.244509 10.599483 6.036818 6.843491 37 H 4.419105 8.734620 11.356658 6.573152 7.301769 38 H 6.765908 10.809677 12.669616 7.977231 8.806550 39 H 7.118196 9.739921 9.729628 5.785957 7.456378 40 H 4.922003 7.361019 7.944943 3.610110 5.607084 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869088 4.502731 2.595567 5.990168 6.112028 43 H 7.364209 2.554670 4.507669 5.765411 5.434782 44 H 4.146793 2.310693 6.149887 3.359350 2.072127 45 H 3.494272 3.840552 6.765633 2.719229 2.043496 46 H 4.204408 4.648735 5.471390 2.622365 5.176814 47 H 3.462211 4.386494 6.569986 3.940044 5.954573 48 H 4.608837 3.468013 4.877593 3.358150 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260767 0.000000 8 N 4.442334 6.430805 0.000000 9 N 9.176405 11.265856 7.627324 0.000000 10 C 1.320824 1.357194 5.736162 9.952908 0.000000 11 C 2.201438 1.321502 5.663106 11.335863 2.085608 12 C 2.431695 3.599831 3.369528 10.035439 3.470162 13 C 3.293628 4.409106 2.965392 10.001759 4.286426 14 C 4.606403 5.891175 2.475586 10.044274 5.723956 15 C 5.734114 6.925400 3.169171 10.357324 6.776804 16 C 4.710970 6.426969 1.304380 8.888126 5.982044 17 C 6.029227 8.036143 2.305425 7.756021 7.344993 18 C 5.241776 7.365731 1.377540 6.858431 6.547694 19 C 8.243838 10.390908 6.482208 1.162479 9.105205 20 C 5.630266 7.867206 2.461140 5.389747 6.854108 21 C 6.547454 8.799064 3.730689 4.829850 7.727859 22 C 7.270601 9.521353 4.875023 3.508335 8.343787 23 C 7.190382 9.401672 5.085705 2.591206 8.170512 24 C 6.363473 8.533038 4.248316 3.508902 7.345113 25 C 5.530834 7.726992 2.867743 4.831009 6.645748 26 C 4.018062 4.363503 4.421555 11.335320 4.647510 27 C 4.390304 4.473176 5.177618 11.501030 4.770019 28 C 5.474330 5.047075 6.526877 12.814202 5.615332 29 C 6.166000 5.501310 7.202012 13.905235 6.287922 30 C 5.907614 5.408148 6.683548 13.778279 6.194953 31 C 4.902419 4.858698 5.358714 12.559593 5.424177 32 H 2.100209 2.150289 6.357013 9.658144 1.081901 33 H 3.230214 2.148926 6.155778 12.279163 3.145715 34 H 3.253737 5.037955 1.905807 8.155860 4.394680 35 H 5.082963 6.123445 3.320573 10.941010 6.138304 36 H 6.899160 8.925828 3.349426 7.712846 8.199226 37 H 6.919643 9.125020 4.072024 5.633691 8.124396 38 H 8.103957 10.335570 5.833615 3.490935 9.145911 39 H 6.619740 8.676858 4.888208 3.492330 7.480783 40 H 5.115351 7.205845 2.520773 5.645355 6.206872 41 H 4.181878 4.544970 4.920269 10.692407 4.576211 42 H 7.113255 6.226650 8.275348 14.906672 7.112534 43 H 6.704499 6.077635 7.445161 14.691764 6.963768 44 H 3.259603 3.955542 4.080057 10.965160 4.116279 45 H 2.520745 4.186082 2.760405 9.208934 3.749355 46 H 5.634848 6.959457 2.985554 9.629293 6.662831 47 H 6.634150 7.914833 3.468625 10.540049 7.738672 48 H 6.076895 6.932248 4.175803 11.318454 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379862 1.552341 0.000000 14 C 4.787471 2.541636 1.563886 0.000000 15 C 5.883201 3.914314 2.559903 1.532918 0.000000 16 C 5.445188 2.965562 2.518998 1.503243 2.479218 17 C 7.206961 4.782686 4.811617 3.912248 4.669269 18 C 6.669432 4.379721 4.263873 3.667462 4.342952 19 C 10.374521 8.959081 8.918731 8.913586 9.256458 20 C 7.386177 5.359543 5.275987 4.929741 5.473937 21 C 8.379404 6.405349 6.522823 6.142210 6.763190 22 C 9.258881 7.483813 7.588405 7.339769 7.878742 23 C 9.256744 7.670930 7.619981 7.537288 7.927645 24 C 8.367856 6.824734 6.587828 6.593386 6.867905 25 C 7.390215 5.626446 5.332675 5.231828 5.558176 26 C 3.299749 2.514497 1.523586 2.534748 2.994843 27 C 3.724054 3.582629 2.532698 3.619726 3.661320 28 C 4.385395 4.722797 3.806959 4.766751 4.653911 29 C 4.687417 5.081947 4.350881 5.121835 5.093095 30 C 4.351607 4.392888 3.848361 4.420315 4.634201 31 C 3.660608 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211541 6.628247 7.627541 33 H 1.081162 2.855912 3.585510 4.860578 5.904349 34 H 4.397168 2.661770 1.921871 2.470082 3.062074 35 H 4.899170 2.735812 2.167487 1.093491 2.153882 36 H 8.125459 5.740513 5.870901 4.948537 5.668864 37 H 8.625158 6.561818 6.816826 6.309124 7.040323 38 H 10.098558 8.346823 8.551261 8.271036 8.857020 39 H 8.615004 7.279920 6.928043 7.069137 7.210626 40 H 6.837127 5.136368 4.614028 4.607225 4.787262 41 H 4.018584 3.823989 2.724626 3.859937 3.813271 42 H 5.519597 6.129949 5.434746 6.172661 6.057186 43 H 4.996904 5.073693 4.697673 5.095519 5.347372 44 H 2.718987 1.091202 2.188457 2.810163 4.221126 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068717 4.220178 2.783012 2.168404 1.092503 47 H 6.834477 4.707049 3.511151 2.170146 1.092913 48 H 5.862983 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322718 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942209 3.762446 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240624 5.749207 10.281020 6.755771 27 C 4.868256 7.229969 6.544740 10.512129 7.359891 28 C 6.122596 8.522757 7.897415 11.846393 8.739475 29 C 6.573672 8.983921 8.545614 12.897769 9.538758 30 C 5.869174 8.214645 7.958924 12.719567 9.088158 31 C 4.527891 6.852969 6.606900 11.479954 7.760434 32 H 6.768175 7.946698 7.060875 8.904278 7.157171 33 H 5.721261 7.616362 7.214062 11.287750 8.079089 34 H 2.423306 4.170788 3.155576 7.093352 3.768573 35 H 2.118879 4.261863 4.330362 9.796777 5.699573 36 H 3.489530 1.080632 2.215237 6.603772 2.939255 37 H 4.825938 2.737562 2.728298 4.581538 2.162646 38 H 6.862948 5.066134 4.646251 2.673963 3.406732 39 H 6.183337 5.881616 4.632053 2.674489 3.407301 40 H 3.779799 4.033578 2.685855 4.591070 2.151789 41 H 4.885020 7.125783 6.264782 9.746498 6.893095 42 H 7.638027 10.050815 9.622185 13.915200 10.609147 43 H 6.515045 8.776700 8.662095 13.614904 9.866104 44 H 3.376752 5.133182 5.001422 9.872521 6.121802 45 H 2.554184 3.920947 3.532042 8.118888 4.475627 46 H 2.763855 4.791719 4.182508 8.565523 5.078145 47 H 2.689339 4.480397 4.393031 9.430210 5.579034 48 H 3.434342 5.703698 5.399226 10.233802 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070155 9.021936 7.912596 6.702597 27 C 8.693269 9.599855 9.351828 8.128879 7.044991 28 C 10.076028 10.982759 10.710331 9.465553 8.406262 29 C 10.839038 11.845418 11.699228 10.509104 9.368462 30 C 10.323052 11.429456 11.446183 10.350729 9.120973 31 C 8.969704 10.100017 10.178250 9.135219 7.873592 32 H 7.940321 8.389128 8.111498 7.339870 6.831489 33 H 9.098716 10.063306 10.119556 9.214577 8.156758 34 H 5.101015 5.995353 5.840107 4.722211 3.528046 35 H 6.800797 8.069981 8.397425 7.540836 6.166306 36 H 2.928288 4.248912 5.272148 5.287067 4.290794 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244096 9.036028 8.656753 7.381736 6.399174 42 H 11.916326 12.911655 12.736548 11.525845 10.407203 43 H 11.054647 12.213253 12.312935 11.263329 10.000935 44 H 7.088623 8.245715 8.555082 7.776961 6.541112 45 H 5.419270 6.517952 6.812279 6.091298 4.901671 46 H 6.433230 7.420227 7.299539 6.144486 4.914641 47 H 6.774065 7.930418 8.086460 7.124113 5.812662 48 H 7.825988 8.928257 8.927681 7.816093 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616942 5.600273 6.417933 7.181044 7.194792 33 H 3.148168 3.671665 4.080267 4.070609 3.593800 34 H 3.193329 3.609411 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294816 8.306224 9.593913 10.024530 9.210571 37 H 8.335442 9.139980 10.509776 11.159171 10.518730 38 H 10.049573 10.624844 12.009960 12.843243 12.381173 39 H 8.134072 8.165246 9.447519 10.583531 10.567221 40 H 5.881352 6.107131 7.445938 8.457200 8.301729 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741667 3.991347 4.929892 4.986184 4.051230 45 H 3.459953 4.486551 5.711444 6.135350 5.431481 46 H 3.321369 3.651462 4.732499 5.438042 5.221053 47 H 4.004023 4.723065 5.635195 5.956287 5.402156 48 H 2.662845 3.187464 3.923783 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462093 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026047 4.972641 0.000000 35 H 2.829464 7.117589 4.766387 3.474560 0.000000 36 H 7.850878 8.751919 8.539364 5.213391 5.205143 37 H 9.141956 8.403508 9.278376 5.631070 6.814885 38 H 11.035668 9.149390 10.906096 7.019991 8.938922 39 H 9.429220 7.386050 9.487686 5.010175 8.078584 40 H 7.113770 6.459471 7.565909 2.740056 5.624284 41 H 3.368894 5.262446 4.235608 3.170677 4.520369 42 H 3.389605 7.960957 4.837582 6.929719 6.060490 43 H 2.135754 7.984192 4.096514 6.552613 4.572661 44 H 2.806494 5.154002 2.676832 3.641804 2.556944 45 H 4.104423 4.599073 3.786381 2.555043 3.024814 46 H 4.246077 7.405859 6.245140 2.639476 3.062180 47 H 4.424374 8.587225 6.821989 3.870946 2.512267 48 H 3.062525 7.870425 5.725299 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305454 0.000000 38 H 4.707938 2.456662 0.000000 39 H 6.301642 4.959094 4.305496 0.000000 40 H 4.763463 4.299950 4.958050 2.472599 0.000000 41 H 8.202802 8.801665 10.082784 7.316168 5.416175 42 H 11.087534 12.242300 13.914784 11.558751 9.475782 43 H 9.723457 11.167136 13.133744 11.532036 9.223422 44 H 6.023844 7.103667 9.055057 8.290344 6.096552 45 H 4.826088 5.525894 7.338647 6.660647 4.587141 46 H 5.803126 6.868277 8.444911 6.372306 4.036968 47 H 5.371102 6.958225 8.858587 7.544094 5.157617 48 H 6.700431 8.105734 9.917366 8.081577 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477587 5.986164 4.529485 0.000000 45 H 4.562591 7.194356 6.082834 1.772392 0.000000 46 H 3.490525 6.393204 6.056330 4.762125 4.404014 47 H 4.891515 6.870249 5.982050 4.903848 4.822664 48 H 3.550622 5.129056 4.541985 4.412030 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724280 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9588453209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000015 0.000009 -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 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2562 2502. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3556. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1330 708. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 0.000000540 0.000000282 2 9 0.000000372 0.000001049 0.000000642 3 9 -0.000000312 0.000000470 -0.000000067 4 8 -0.000000020 0.000000051 -0.000000225 5 7 0.000000648 -0.000000232 0.000000479 6 7 0.000000505 -0.000000373 0.000000120 7 7 0.000001158 -0.000000365 0.000000543 8 7 -0.000000108 -0.000000043 -0.000000155 9 7 -0.000000434 -0.000002039 -0.000001110 10 6 0.000000884 -0.000000762 0.000000409 11 6 0.000000609 -0.000000269 0.000000640 12 6 0.000000526 0.000000273 0.000000321 13 6 0.000000018 0.000000502 0.000000127 14 6 -0.000000180 0.000000511 0.000000071 15 6 -0.000000514 0.000000858 -0.000000035 16 6 -0.000000210 0.000000410 0.000000169 17 6 -0.000000095 0.000000151 -0.000000026 18 6 -0.000000118 -0.000000018 -0.000000190 19 6 -0.000000464 -0.000001674 -0.000001014 20 6 -0.000000200 -0.000000546 -0.000000399 21 6 -0.000000114 -0.000000701 -0.000000367 22 6 -0.000000097 -0.000001162 -0.000000560 23 6 -0.000000293 -0.000001330 -0.000000723 24 6 -0.000000459 -0.000001110 -0.000000713 25 6 -0.000000432 -0.000000750 -0.000000568 26 6 -0.000000005 0.000000538 0.000000277 27 6 -0.000000134 0.000000397 0.000000069 28 6 -0.000000197 0.000000644 0.000000131 29 6 0.000000005 0.000000987 0.000000354 30 6 0.000000140 0.000001124 0.000000560 31 6 0.000000055 0.000000924 0.000000482 32 1 0.000000920 -0.000001025 0.000000233 33 1 0.000000814 0.000000269 0.000000626 34 1 -0.000000117 -0.000000280 0.000000018 35 1 -0.000000044 0.000000875 0.000000326 36 1 -0.000000037 0.000000114 0.000000025 37 1 0.000000035 -0.000000580 -0.000000184 38 1 -0.000000079 -0.000001256 -0.000000544 39 1 -0.000000590 -0.000001265 -0.000000928 40 1 -0.000000466 -0.000000572 -0.000000597 41 1 -0.000000260 0.000000129 -0.000000125 42 1 -0.000000049 0.000001136 0.000000409 43 1 0.000000249 0.000001403 0.000000726 44 1 0.000000549 0.000000447 0.000000617 45 1 0.000000493 0.000000014 0.000000308 46 1 -0.000000676 0.000000543 -0.000000285 47 1 -0.000000684 0.000000984 -0.000000108 48 1 -0.000000568 0.000001009 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000599 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 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= -6.82D-12 DEPred=-6.53D-12 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.56D-05 DXMaxT set to 5.30D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00179 0.00301 0.00325 0.00417 0.00720 Eigenvalues --- 0.00832 0.00950 0.01178 0.01346 0.01630 Eigenvalues --- 0.01805 0.01899 0.02048 0.02072 0.02079 Eigenvalues --- 0.02139 0.02147 0.02182 0.02184 0.02188 Eigenvalues --- 0.02194 0.02210 0.02218 0.02220 0.02236 Eigenvalues --- 0.02243 0.02262 0.02267 0.02299 0.02425 Eigenvalues --- 0.02494 0.02508 0.03246 0.04569 0.04696 Eigenvalues --- 0.04922 0.05134 0.05436 0.05550 0.05611 Eigenvalues --- 0.05762 0.05917 0.06626 0.06862 0.07241 Eigenvalues --- 0.07399 0.08551 0.08578 0.09717 0.12700 Eigenvalues --- 0.14991 0.15553 0.15731 0.15875 0.15953 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16012 0.16047 0.16134 0.16792 0.18222 Eigenvalues --- 0.18967 0.19603 0.20775 0.22000 0.22156 Eigenvalues --- 0.22461 0.22912 0.23266 0.23373 0.23951 Eigenvalues --- 0.24433 0.24623 0.24855 0.24982 0.25006 Eigenvalues --- 0.25123 0.25236 0.25787 0.25932 0.27281 Eigenvalues --- 0.27779 0.29407 0.29797 0.30642 0.31537 Eigenvalues --- 0.32875 0.33602 0.34455 0.34520 0.34563 Eigenvalues --- 0.34651 0.34729 0.34806 0.35302 0.35376 Eigenvalues --- 0.35419 0.35472 0.35473 0.35494 0.35511 Eigenvalues --- 0.35788 0.35859 0.35968 0.36474 0.36691 Eigenvalues --- 0.40318 0.40358 0.41007 0.41827 0.42431 Eigenvalues --- 0.43020 0.44325 0.45508 0.46056 0.46711 Eigenvalues --- 0.46877 0.46964 0.47519 0.47675 0.48009 Eigenvalues --- 0.48087 0.48776 0.49496 0.51818 0.52366 Eigenvalues --- 0.52988 0.54285 0.54781 0.56973 0.59579 Eigenvalues --- 0.63221 0.68239 1.26438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.46132658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78611618D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84685 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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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 0.000029 0.000004 NO Predicted change in Energy=-1.213258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976604 6.695415 2 9 0 -1.994686 10.815173 2.800208 3 9 0 2.387057 9.360027 -0.035998 4 8 0 1.081027 8.426374 4.479686 5 7 0 1.111816 11.204120 5.090492 6 7 0 2.122542 10.931625 5.940637 7 7 0 2.691138 12.623223 4.552741 8 7 0 -0.489730 7.380873 6.490461 9 7 0 3.765552 4.212396 11.970369 10 6 0 3.042695 11.807393 5.578804 11 6 0 1.467827 12.209632 4.271993 12 6 0 -0.110343 10.433935 5.116217 13 6 0 -0.055251 9.193684 4.184281 14 6 0 -1.352911 8.342872 4.379062 15 6 0 -1.366178 7.118975 3.456166 16 6 0 -1.476044 7.894211 5.808496 17 6 0 -2.183975 7.277330 8.050524 18 6 0 -0.864701 7.031780 7.769190 19 6 0 2.980437 4.692452 11.260089 20 6 0 0.122869 6.437171 8.679378 21 6 0 -0.115406 6.360241 10.059247 22 6 0 0.815449 5.786604 10.908681 23 6 0 2.015181 5.282138 10.387271 24 6 0 2.268712 5.360202 9.011584 25 6 0 1.328071 5.933201 8.170873 26 6 0 0.069017 9.646632 2.734899 27 6 0 1.185412 9.289377 1.978345 28 6 0 1.299976 9.719841 0.665837 29 6 0 0.336200 10.505669 0.054436 30 6 0 -0.782284 10.869051 0.796886 31 6 0 -0.894952 10.438605 2.108469 32 1 0 4.000124 11.862351 6.079624 33 1 0 0.813098 12.606160 3.508443 34 1 0 0.897907 7.979762 5.329478 35 1 0 -2.211511 8.977352 4.142500 36 1 0 -2.733973 7.069967 8.957315 37 1 0 -1.029311 6.766879 10.479603 38 1 0 0.623713 5.734059 11.974923 39 1 0 3.197112 4.969603 8.608839 40 1 0 1.518937 5.987335 7.104945 41 1 0 1.958313 8.675340 2.423467 42 1 0 0.459779 10.823366 -0.974724 43 1 0 -1.569053 11.481947 0.371096 44 1 0 -0.941538 11.084415 4.839246 45 1 0 -0.251306 10.109640 6.148737 46 1 0 -0.485307 6.498885 3.638150 47 1 0 -2.260655 6.517214 3.635756 48 1 0 -1.365704 7.427326 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916365 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634441 4.241110 4.792580 0.000000 5 N 5.441415 3.879050 5.595339 2.844276 0.000000 6 N 5.931260 5.179519 6.185471 3.081463 1.348543 7 N 7.626819 5.319526 5.638921 4.495702 2.190271 8 N 2.553702 5.260920 7.401866 2.757457 4.375167 9 N 9.342805 12.683408 13.135875 9.004145 10.161655 10 C 7.211669 5.837834 6.159989 4.060479 2.081029 11 C 6.590677 4.012438 5.246333 3.808647 1.344522 12 C 4.083939 3.009981 5.825428 2.419677 1.444825 13 C 4.031229 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874923 2.437447 3.842883 15 C 3.712533 3.806203 5.595024 2.957313 5.049742 16 C 1.734623 4.225021 7.157533 2.930452 4.262400 17 C 1.713046 6.333876 9.519654 4.973071 5.919773 18 C 2.540638 6.346787 8.770155 4.068365 5.337646 19 C 8.183165 11.567590 12.236827 7.970182 9.162832 20 C 3.979676 7.629913 9.467176 4.744725 6.048299 21 C 4.695247 8.721913 10.824741 6.068927 7.046827 22 C 6.069245 9.946391 11.620039 6.954919 7.955416 23 C 6.759229 10.210633 11.198750 6.757102 7.996362 24 C 6.292592 9.301315 9.892995 5.599117 7.131953 25 C 4.977816 7.982381 8.956412 4.461145 6.108855 26 C 5.260885 2.372472 3.623992 2.357429 3.010319 27 C 6.418403 3.621675 2.346598 2.648089 3.654739 28 C 7.588178 4.075548 1.343050 4.033167 4.670767 29 C 7.835394 3.614981 2.350891 4.945813 5.143081 30 C 6.922497 2.342247 3.607710 4.796000 4.704779 31 C 5.602192 1.352672 4.066159 3.684594 3.674995 32 H 7.999013 6.912950 6.801797 4.784021 3.123135 33 H 6.771989 3.404832 5.057449 4.299501 2.134907 34 H 4.096827 4.775338 5.736813 0.977314 3.240271 35 H 2.843565 2.286121 6.225200 3.355306 4.111167 36 H 2.447718 7.244520 10.599481 6.036823 6.843510 37 H 4.419103 8.734629 11.356666 6.573163 7.301785 38 H 6.765907 10.809677 12.669619 7.977235 8.806543 39 H 7.118197 9.739899 9.729605 5.785930 7.456301 40 H 4.922004 7.361000 7.944920 3.610079 5.607015 41 H 6.555293 4.510767 2.588742 2.249366 3.771513 42 H 8.869092 4.502731 2.595567 5.990167 6.112036 43 H 7.364219 2.554670 4.507669 5.765411 5.434791 44 H 4.146834 2.310689 6.149883 3.359350 2.072128 45 H 3.494299 3.840545 6.765636 2.719233 2.043495 46 H 4.204393 4.648732 5.471378 2.622365 5.176808 47 H 3.462186 4.386494 6.569977 3.940045 5.954571 48 H 4.608824 3.468009 4.877585 3.358152 5.253472 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442309 6.430779 0.000000 9 N 9.176338 11.265771 7.627323 0.000000 10 C 1.320824 1.357194 5.736134 9.952819 0.000000 11 C 2.201438 1.321502 5.663086 11.335798 2.085608 12 C 2.431694 3.599831 3.369521 10.035412 3.470162 13 C 3.293632 4.409099 2.965387 10.001746 4.286426 14 C 4.606401 5.891171 2.475587 10.044273 5.723953 15 C 5.734114 6.925391 3.169179 10.357340 6.776800 16 C 4.710963 6.426966 1.304380 8.888125 5.982037 17 C 6.029228 8.036156 2.305425 7.756021 7.344996 18 C 5.241757 7.365717 1.377540 6.858431 6.547673 19 C 8.243775 10.390830 6.482207 1.162479 9.105123 20 C 5.630232 7.867171 2.461140 5.389747 6.854067 21 C 6.547436 8.799049 3.730690 4.829850 7.727836 22 C 7.270570 9.521321 4.875023 3.508335 8.343748 23 C 7.190325 9.401606 5.085704 2.591206 8.170440 24 C 6.363398 8.532948 4.248314 3.508902 7.345019 25 C 5.530767 7.726916 2.867741 4.831009 6.645668 26 C 4.018076 4.363504 4.421551 11.335307 4.647521 27 C 4.390325 4.473170 5.177613 11.501018 4.770033 28 C 5.474354 5.047076 6.526873 12.814190 5.615353 29 C 6.166022 5.501319 7.202009 13.905222 6.287944 30 C 5.907632 5.408163 6.683545 13.778265 6.194973 31 C 4.902433 4.858709 5.358711 12.559579 5.424192 32 H 2.100209 2.150289 6.356982 9.658038 1.081901 33 H 3.230214 2.148926 6.155763 12.279106 3.145715 34 H 3.253727 5.037929 1.905804 8.155849 4.394660 35 H 5.082962 6.123451 3.320572 10.941006 6.138305 36 H 6.899165 8.925848 3.349426 7.712848 8.199234 37 H 6.919646 9.125032 4.072026 5.633691 8.124399 38 H 8.103936 10.335551 5.833616 3.490935 9.145885 39 H 6.619645 8.676742 4.888205 3.492330 7.480664 40 H 5.115267 7.205749 2.520770 5.645355 6.206773 41 H 4.181899 4.544956 4.920264 10.692395 4.576221 42 H 7.113278 6.226662 8.275344 14.906660 7.112559 43 H 6.704515 6.077655 7.445159 14.691750 6.963789 44 H 3.259600 3.955547 4.080057 10.965138 4.116280 45 H 2.520738 4.186082 2.760397 9.208911 3.749352 46 H 5.634847 6.959439 2.985565 9.629315 6.662822 47 H 6.634148 7.914826 3.468635 10.540073 7.738667 48 H 6.076900 6.932241 4.175810 11.318470 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445189 2.965568 2.518999 1.503243 2.479217 17 C 7.206980 4.782705 4.811623 3.912248 4.669261 18 C 6.669425 4.379724 4.263872 3.667462 4.342955 19 C 10.374463 8.959057 8.918719 8.913585 9.256473 20 C 7.386154 5.359536 5.275982 4.929740 5.473944 21 C 8.379399 6.405354 6.522825 6.142210 6.763194 22 C 9.258862 7.483810 7.588403 7.339769 7.878749 23 C 9.256695 7.670911 7.619971 7.537287 7.927658 24 C 8.367786 6.824702 6.587810 6.593385 6.867924 25 C 7.390155 5.626417 5.332658 5.231827 5.558193 26 C 3.299742 2.514497 1.523586 2.534747 2.994839 27 C 3.724039 3.582630 2.532698 3.619723 3.661313 28 C 4.385383 4.722797 3.806958 4.766749 4.653904 29 C 4.687414 5.081946 4.350881 5.121834 5.093089 30 C 4.351612 4.392887 3.848361 4.420315 4.634196 31 C 3.660613 3.108405 2.562015 3.123687 3.613625 32 H 3.130601 4.456956 5.211542 6.628244 7.627538 33 H 1.081162 2.855913 3.585496 4.860576 5.904336 34 H 4.397145 2.661769 1.921872 2.470085 3.062080 35 H 4.899177 2.735813 2.167488 1.093491 2.153882 36 H 8.125486 5.740536 5.870909 4.948537 5.668854 37 H 8.625178 6.561838 6.816836 6.309126 7.040321 38 H 10.098550 8.346827 8.551263 8.271037 8.857024 39 H 8.614911 7.279876 6.928018 7.069134 7.210649 40 H 6.837047 5.136326 4.614003 4.607223 4.787284 41 H 4.018563 3.823990 2.724626 3.859934 3.813263 42 H 5.519595 6.129948 5.434746 6.172660 6.057180 43 H 4.996915 5.073692 4.697673 5.095519 5.347368 44 H 2.718994 1.091202 2.188458 2.810170 4.221131 45 H 3.299629 1.091391 2.176350 2.732535 4.175758 46 H 6.068700 4.220178 2.783010 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719458 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240628 5.749206 10.281008 6.755766 27 C 4.868254 7.229970 6.544738 10.512117 7.359886 28 C 6.122594 8.522757 7.897412 11.846382 8.739471 29 C 6.573671 8.983924 8.545613 12.897757 9.538754 30 C 5.869175 8.214650 7.958924 12.719555 9.088155 31 C 4.527893 6.852975 6.606900 11.479941 7.760430 32 H 6.768165 7.946694 7.060848 8.904180 7.157122 33 H 5.721266 7.616389 7.214062 11.287699 8.079073 34 H 2.423308 4.170792 3.155575 7.093341 3.768568 35 H 2.118879 4.261864 4.330361 9.796773 5.699572 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125781 6.264779 9.746488 6.893089 42 H 7.638027 10.050817 9.622183 13.915189 10.609143 43 H 6.515047 8.776706 8.662096 13.614892 9.866100 44 H 3.376766 5.133211 5.001433 9.872502 6.121802 45 H 2.554188 3.920968 3.532046 8.118868 4.475621 46 H 2.763855 4.791711 4.182512 8.565543 5.078156 47 H 2.689338 4.480384 4.393034 9.430231 5.579044 48 H 3.434342 5.703691 5.399228 10.233817 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070154 9.021926 7.912580 6.702582 27 C 8.693271 9.599854 9.351819 8.128863 7.044975 28 C 10.076030 10.982758 10.710322 9.465537 8.406248 29 C 10.839040 11.845417 11.699219 10.509088 9.368449 30 C 10.323054 11.429454 11.446173 10.350713 9.120960 31 C 8.969706 10.100015 10.178240 9.135203 7.873579 32 H 7.940290 8.389079 8.111413 7.339763 6.831398 33 H 9.098718 10.063294 10.119514 9.214515 8.156705 34 H 5.101017 5.995353 5.840098 4.722193 3.528028 35 H 6.800796 8.069979 8.397422 7.540832 6.166303 36 H 2.928286 4.248911 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244097 9.036027 8.656744 7.381719 6.399157 42 H 11.916328 12.911654 12.736539 11.525830 10.407190 43 H 11.054649 12.213251 12.312925 11.263314 10.000923 44 H 7.088634 8.245717 8.555068 7.776936 6.541091 45 H 5.419277 6.517951 6.812262 6.091268 4.901644 46 H 6.433237 7.420238 7.299557 6.144510 4.914663 47 H 6.774067 7.930426 8.086479 7.124140 5.812686 48 H 7.825992 8.928265 8.927694 7.816110 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616956 5.600293 6.417961 7.181073 7.194817 33 H 3.148148 3.671630 4.080232 4.070585 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100531 36 H 7.294821 8.306225 9.593914 10.024533 9.210577 37 H 8.335452 9.139989 10.509785 11.159180 10.518738 38 H 10.049575 10.624847 12.009963 12.843245 12.381175 39 H 8.134049 8.165221 9.447495 10.583509 10.567199 40 H 5.881329 6.107107 7.445916 8.457180 8.301710 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051224 45 H 3.459953 4.486553 5.711445 6.135349 5.431478 46 H 3.321362 3.651452 4.732488 5.438033 5.221047 47 H 4.004020 4.723058 5.635187 5.956281 5.402152 48 H 2.662840 3.187457 3.923775 4.232154 3.844604 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026028 4.972617 0.000000 35 H 2.829465 7.117589 4.766397 3.474563 0.000000 36 H 7.850886 8.751920 8.539400 5.213395 5.205144 37 H 9.141964 8.403503 9.278403 5.631079 6.814886 38 H 11.035670 9.149353 10.906096 7.019993 8.938920 39 H 9.429198 7.385914 9.487601 5.010151 8.078579 40 H 7.113750 6.459364 7.565837 2.740024 5.624280 41 H 3.368894 5.262463 4.235568 3.170676 4.520367 42 H 3.389605 7.960990 4.837559 6.929719 6.060491 43 H 2.135754 7.984218 4.096517 6.552614 4.572663 44 H 2.806489 5.154002 2.676844 3.641806 2.556952 45 H 4.104419 4.599068 3.786386 2.555045 3.024808 46 H 4.246072 7.405852 6.245117 2.639482 3.062180 47 H 4.424371 8.587219 6.821982 3.870951 2.512267 48 H 3.062520 7.870428 5.725282 3.736999 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202801 8.801673 10.082787 7.316142 5.416148 42 H 11.087536 12.242308 13.914787 11.558729 9.475763 43 H 9.723465 11.167145 13.133745 11.532015 9.223404 44 H 6.023878 7.103693 9.055065 8.290306 6.096520 45 H 4.826112 5.525916 7.338652 6.660606 4.587101 46 H 5.803115 6.868278 8.444919 6.372335 4.036997 47 H 5.371086 6.958218 8.858591 7.544129 5.157652 48 H 6.700422 8.105733 9.917371 8.081598 5.697161 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986158 4.529478 0.000000 45 H 4.562595 7.194355 6.082830 1.772392 0.000000 46 H 3.490514 6.393195 6.056324 4.762128 4.404015 47 H 4.891507 6.870243 5.982048 4.903854 4.822663 48 H 3.550616 5.129048 4.541980 4.412030 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303345 0.0724284 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597325976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000010 -0.000011 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2630 493. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000002 0.000000642 0.000000221 2 9 0.000000288 0.000001066 0.000000621 3 9 -0.000000321 0.000000499 -0.000000053 4 8 -0.000000131 -0.000000001 -0.000000127 5 7 0.000000688 -0.000000003 0.000000263 6 7 0.000000773 -0.000000610 0.000000500 7 7 0.000000750 -0.000000440 0.000000415 8 7 -0.000000277 0.000000137 -0.000000141 9 7 -0.000000450 -0.000002054 -0.000001124 10 6 0.000000755 -0.000000771 0.000000284 11 6 0.000000909 0.000000099 0.000000568 12 6 0.000000423 -0.000000004 0.000000396 13 6 0.000000134 0.000000330 0.000000189 14 6 -0.000000170 0.000000555 0.000000191 15 6 -0.000000563 0.000000739 -0.000000124 16 6 -0.000000095 0.000000399 -0.000000072 17 6 -0.000000035 0.000000261 -0.000000012 18 6 -0.000000185 -0.000000321 -0.000000031 19 6 -0.000000405 -0.000001712 -0.000000955 20 6 -0.000000210 -0.000000494 -0.000000318 21 6 -0.000000096 -0.000000736 -0.000000373 22 6 -0.000000087 -0.000001101 -0.000000562 23 6 -0.000000370 -0.000001314 -0.000000715 24 6 -0.000000478 -0.000001141 -0.000000782 25 6 -0.000000293 -0.000000755 -0.000000555 26 6 0.000000049 0.000000553 0.000000189 27 6 -0.000000136 0.000000441 0.000000022 28 6 -0.000000184 0.000000618 0.000000174 29 6 -0.000000047 0.000000984 0.000000349 30 6 0.000000135 0.000001130 0.000000509 31 6 0.000000179 0.000000949 0.000000467 32 1 0.000000881 -0.000001024 0.000000257 33 1 0.000000867 0.000000207 0.000000764 34 1 -0.000000250 -0.000000035 -0.000000146 35 1 0.000000020 0.000000891 0.000000343 36 1 0.000000002 0.000000126 0.000000056 37 1 0.000000052 -0.000000554 -0.000000189 38 1 -0.000000059 -0.000001251 -0.000000541 39 1 -0.000000592 -0.000001314 -0.000000920 40 1 -0.000000498 -0.000000633 -0.000000563 41 1 -0.000000265 0.000000167 -0.000000126 42 1 -0.000000047 0.000001139 0.000000408 43 1 0.000000238 0.000001403 0.000000721 44 1 0.000000608 0.000000415 0.000000583 45 1 0.000000446 0.000000048 0.000000392 46 1 -0.000000695 0.000000540 -0.000000301 47 1 -0.000000681 0.000000967 -0.000000129 48 1 -0.000000577 0.000000959 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000056 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= -3.64D-11 DEPred=-1.21D-11 R= 3.00D+00 Trust test= 3.00D+00 RLast= 7.77D-05 DXMaxT set to 5.30D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00294 0.00325 0.00414 0.00714 Eigenvalues --- 0.00819 0.00960 0.01180 0.01335 0.01631 Eigenvalues --- 0.01804 0.01898 0.02049 0.02075 0.02079 Eigenvalues --- 0.02138 0.02148 0.02183 0.02184 0.02189 Eigenvalues --- 0.02194 0.02210 0.02218 0.02220 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02300 0.02429 Eigenvalues --- 0.02495 0.02507 0.03253 0.04595 0.04694 Eigenvalues --- 0.04950 0.05135 0.05434 0.05550 0.05609 Eigenvalues --- 0.05794 0.05924 0.06630 0.06863 0.07254 Eigenvalues --- 0.07397 0.08555 0.08581 0.09736 0.12692 Eigenvalues --- 0.14929 0.15563 0.15738 0.15892 0.15955 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16012 0.16047 0.16131 0.16773 0.18320 Eigenvalues --- 0.18994 0.19639 0.20808 0.22013 0.22206 Eigenvalues --- 0.22533 0.22912 0.23267 0.23377 0.23949 Eigenvalues --- 0.24436 0.24619 0.24852 0.24980 0.25006 Eigenvalues --- 0.25130 0.25252 0.25780 0.25958 0.27253 Eigenvalues --- 0.27781 0.29404 0.29787 0.30617 0.31546 Eigenvalues --- 0.32842 0.33612 0.34455 0.34520 0.34562 Eigenvalues --- 0.34668 0.34738 0.34809 0.35290 0.35363 Eigenvalues --- 0.35419 0.35469 0.35473 0.35493 0.35510 Eigenvalues --- 0.35778 0.35851 0.35968 0.36489 0.36721 Eigenvalues --- 0.40316 0.40355 0.40988 0.41829 0.42436 Eigenvalues --- 0.43011 0.44339 0.45508 0.46023 0.46697 Eigenvalues --- 0.46872 0.46965 0.47501 0.47673 0.48007 Eigenvalues --- 0.48089 0.48717 0.49440 0.51863 0.52469 Eigenvalues --- 0.52929 0.54238 0.54800 0.56936 0.59574 Eigenvalues --- 0.63124 0.68293 1.26445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.66004572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78023955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84685 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 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0.01500 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-1.643198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976636 6.695425 2 9 0 -1.994688 10.815157 2.800200 3 9 0 2.387077 9.360043 -0.035989 4 8 0 1.081035 8.426380 4.479690 5 7 0 1.111801 11.204136 5.090486 6 7 0 2.122541 10.931646 5.940617 7 7 0 2.691094 12.623271 4.552734 8 7 0 -0.489725 7.380864 6.490461 9 7 0 3.765530 4.212340 11.970364 10 6 0 3.042676 11.807434 5.578783 11 6 0 1.467786 12.209664 4.271995 12 6 0 -0.110347 10.433935 5.116216 13 6 0 -0.055246 9.193683 4.184281 14 6 0 -1.352901 8.342864 4.379061 15 6 0 -1.366160 7.118963 3.456171 16 6 0 -1.476036 7.894211 5.808498 17 6 0 -2.183961 7.277361 8.050536 18 6 0 -0.864694 7.031787 7.769195 19 6 0 2.980420 4.692408 11.260086 20 6 0 0.122872 6.437168 8.679382 21 6 0 -0.115385 6.360273 10.059255 22 6 0 0.815464 5.786624 10.908687 23 6 0 2.015171 5.282109 10.387270 24 6 0 2.268685 5.360136 9.011577 25 6 0 1.328051 5.933149 8.170869 26 6 0 0.069024 9.646630 2.734899 27 6 0 1.185424 9.289385 1.978349 28 6 0 1.299990 9.719849 0.665842 29 6 0 0.336209 10.505667 0.054436 30 6 0 -0.782280 10.869041 0.796881 31 6 0 -0.894948 10.438596 2.108465 32 1 0 4.000108 11.862401 6.079594 33 1 0 0.813043 12.606191 3.508458 34 1 0 0.897913 7.979765 5.329480 35 1 0 -2.211505 8.977339 4.142494 36 1 0 -2.733956 7.070014 8.957332 37 1 0 -1.029272 6.766950 10.479616 38 1 0 0.623742 5.734108 11.974933 39 1 0 3.197067 4.969498 8.608827 40 1 0 1.518903 5.987255 7.104937 41 1 0 1.958329 8.675354 2.423475 42 1 0 0.459790 10.823364 -0.974724 43 1 0 -1.569053 11.481931 0.371088 44 1 0 -0.941551 11.084404 4.839246 45 1 0 -0.251305 10.109639 6.148737 46 1 0 -0.485287 6.498877 3.638161 47 1 0 -2.260635 6.517199 3.635760 48 1 0 -1.365684 7.427309 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441387 3.879045 5.595333 2.844284 0.000000 6 N 5.931244 5.179513 6.185445 3.081461 1.348543 7 N 7.626789 5.319512 5.638924 4.495723 2.190271 8 N 2.553702 5.260923 7.401870 2.757461 4.375183 9 N 9.342805 12.683422 13.135886 9.004157 10.161703 10 C 7.211649 5.837822 6.159968 4.060489 2.081029 11 C 6.590643 4.012426 5.246347 3.808668 1.344522 12 C 4.083910 3.009984 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495021 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595034 2.957312 5.049744 16 C 1.734623 4.225018 7.157536 2.930451 4.262399 17 C 1.713046 6.333865 9.519656 4.973066 5.919756 18 C 2.540639 6.346785 8.770159 4.068365 5.337650 19 C 8.183164 11.567602 12.236837 7.970193 9.162876 20 C 3.979676 7.629916 9.467181 4.744729 6.048317 21 C 4.695248 8.721906 10.824736 6.068918 7.046820 22 C 6.069246 9.946389 11.620036 6.954915 7.955421 23 C 6.759228 10.210642 11.198758 6.757111 7.996400 24 C 6.292591 9.301334 9.893014 5.599140 7.132018 25 C 4.977815 7.982398 8.956431 4.461168 6.108914 26 C 5.260877 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670760 29 C 7.835389 3.614981 2.350891 4.945814 5.143073 30 C 6.922488 2.342247 3.607710 4.796000 4.704771 31 C 5.602181 1.352672 4.066159 3.684594 3.674989 32 H 7.998998 6.912939 6.801766 4.784028 3.123134 33 H 6.771946 3.404818 5.057486 4.299528 2.134907 34 H 4.096820 4.775337 5.736814 0.977313 3.240283 35 H 2.843562 2.286118 6.225201 3.355305 4.111164 36 H 2.447719 7.244507 10.599483 6.036818 6.843487 37 H 4.419105 8.734611 11.356651 6.573143 7.301749 38 H 6.765908 10.809670 12.669610 7.977225 8.806533 39 H 7.118195 9.739927 9.729636 5.785965 7.456391 40 H 4.922002 7.361027 7.944951 3.610122 5.607102 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112027 43 H 7.364209 2.554670 4.507669 5.765411 5.434783 44 H 4.146792 2.310693 6.149886 3.359349 2.072127 45 H 3.494269 3.840552 6.765632 2.719229 2.043496 46 H 4.204409 4.648735 5.471391 2.622366 5.176813 47 H 3.462212 4.386494 6.569988 3.940045 5.954573 48 H 4.608838 3.468013 4.877595 3.358151 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260767 0.000000 8 N 4.442332 6.430803 0.000000 9 N 9.176401 11.265851 7.627324 0.000000 10 C 1.320824 1.357194 5.736160 9.952903 0.000000 11 C 2.201438 1.321502 5.663104 11.335859 2.085608 12 C 2.431695 3.599830 3.369527 10.035437 3.470162 13 C 3.293628 4.409106 2.965392 10.001759 4.286426 14 C 4.606403 5.891175 2.475586 10.044274 5.723956 15 C 5.734114 6.925400 3.169171 10.357325 6.776805 16 C 4.710968 6.426968 1.304380 8.888125 5.982043 17 C 6.029222 8.036139 2.305425 7.756020 7.344988 18 C 5.241772 7.365727 1.377540 6.858431 6.547690 19 C 8.243834 10.390903 6.482208 1.162479 9.105200 20 C 5.630261 7.867201 2.461140 5.389747 6.854102 21 C 6.547438 8.799048 3.730688 4.829850 7.727842 22 C 7.270586 9.521337 4.875022 3.508335 8.343770 23 C 7.190377 9.401667 5.085705 2.591206 8.170506 24 C 6.363480 8.533044 4.248317 3.508902 7.345120 25 C 5.530842 7.726999 2.867745 4.831009 6.645756 26 C 4.018062 4.363504 4.421555 11.335320 4.647511 27 C 4.390304 4.473175 5.177618 11.501030 4.770019 28 C 5.474331 5.047075 6.526877 12.814201 5.615333 29 C 6.166001 5.501310 7.202012 13.905234 6.287923 30 C 5.907615 5.408150 6.683548 13.778278 6.194954 31 C 4.902420 4.858699 5.358714 12.559592 5.424178 32 H 2.100209 2.150289 6.357011 9.658138 1.081901 33 H 3.230214 2.148926 6.155777 12.279160 3.145715 34 H 3.253736 5.037954 1.905806 8.155860 4.394679 35 H 5.082963 6.123446 3.320573 10.941010 6.138304 36 H 6.899155 8.925823 3.349426 7.712845 8.199220 37 H 6.919619 9.124995 4.072021 5.633692 8.124370 38 H 8.103936 10.335548 5.833614 3.490935 9.145888 39 H 6.619755 8.676873 4.888209 3.492330 7.480800 40 H 5.115371 7.205864 2.520776 5.645355 6.206892 41 H 4.181878 4.544968 4.920269 10.692407 4.576211 42 H 7.113256 6.226651 8.275348 14.906672 7.112535 43 H 6.704500 6.077637 7.445161 14.691764 6.963769 44 H 3.259603 3.955542 4.080057 10.965159 4.116279 45 H 2.520744 4.186082 2.760404 9.208932 3.749355 46 H 5.634848 6.959457 2.985554 9.629294 6.662831 47 H 6.634150 7.914833 3.468625 10.540050 7.738672 48 H 6.076896 6.932249 4.175803 11.318454 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379862 1.552341 0.000000 14 C 4.787472 2.541636 1.563886 0.000000 15 C 5.883202 3.914314 2.559903 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206958 4.782684 4.811615 3.912248 4.669270 18 C 6.669429 4.379719 4.263872 3.667462 4.342953 19 C 10.374517 8.959079 8.918730 8.913585 9.256458 20 C 7.386174 5.359541 5.275986 4.929740 5.473938 21 C 8.379391 6.405340 6.522817 6.142208 6.763193 22 C 9.258869 7.483805 7.588400 7.339767 7.878744 23 C 9.256740 7.670928 7.619980 7.537288 7.927646 24 C 8.367862 6.824739 6.587831 6.593388 6.867905 25 C 7.390222 5.626452 5.332680 5.231829 5.558175 26 C 3.299749 2.514497 1.523586 2.534748 2.994844 27 C 3.724053 3.582629 2.532698 3.619726 3.661321 28 C 4.385394 4.722796 3.806959 4.766752 4.653913 29 C 4.687417 5.081947 4.350881 5.121835 5.093096 30 C 4.351607 4.392888 3.848361 4.420316 4.634202 31 C 3.660609 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211541 6.628247 7.627542 33 H 1.081162 2.855912 3.585509 4.860578 5.904349 34 H 4.397167 2.661770 1.921871 2.470082 3.062074 35 H 4.899171 2.735812 2.167487 1.093491 2.153882 36 H 8.125455 5.740510 5.870900 4.948538 5.668866 37 H 8.625137 6.561802 6.816817 6.309121 7.040326 38 H 10.098539 8.346811 8.551254 8.271034 8.857022 39 H 8.615017 7.279930 6.928050 7.069139 7.210624 40 H 6.837144 5.136382 4.614038 4.607228 4.787259 41 H 4.018583 3.823988 2.724626 3.859937 3.813272 42 H 5.519597 6.129949 5.434746 6.172662 6.057187 43 H 4.996905 5.073693 4.697673 5.095519 5.347373 44 H 2.718987 1.091202 2.188457 2.810164 4.221127 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068717 4.220178 2.783013 2.168404 1.092503 47 H 6.834478 4.707049 3.511152 2.170146 1.092913 48 H 5.862984 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975352 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942208 3.762446 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860725 6.240623 5.749206 10.281020 6.755770 27 C 4.868256 7.229969 6.544740 10.512128 7.359891 28 C 6.122596 8.522756 7.897415 11.846393 8.739475 29 C 6.573672 8.983921 8.545614 12.897768 9.538757 30 C 5.869175 8.214644 7.958924 12.719566 9.088158 31 C 4.527891 6.852968 6.606900 11.479953 7.760434 32 H 6.768174 7.946692 7.060870 8.904272 7.157165 33 H 5.721261 7.616360 7.214060 11.287747 8.079086 34 H 2.423306 4.170788 3.155575 7.093352 3.768572 35 H 2.118879 4.261863 4.330361 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603770 2.939255 37 H 4.825936 2.737564 2.728298 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183338 5.881614 4.632053 2.674488 3.407301 40 H 3.779800 4.033576 2.685855 4.591070 2.151789 41 H 4.885021 7.125782 6.264782 9.746498 6.893095 42 H 7.638027 10.050815 9.622185 13.915200 10.609147 43 H 6.515045 8.776699 8.662095 13.614904 9.866103 44 H 3.376752 5.133180 5.001421 9.872520 6.121800 45 H 2.554183 3.920944 3.532040 8.118887 4.475625 46 H 2.763856 4.791720 4.182509 8.565524 5.078146 47 H 2.689340 4.480399 4.393033 9.430211 5.579035 48 H 3.434342 5.703699 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029966 9.070151 9.021936 7.912600 6.702601 27 C 8.693264 9.599851 9.351828 8.128884 7.044995 28 C 10.076024 10.982755 10.710331 9.465557 8.406267 29 C 10.839033 11.845414 11.699228 10.509107 9.368466 30 C 10.323048 11.429452 11.446183 10.350732 9.120977 31 C 8.969699 10.100013 10.178249 9.135223 7.873596 32 H 7.940302 8.389110 8.111491 7.339877 6.831497 33 H 9.098704 10.063294 10.119553 9.214583 8.156764 34 H 5.101010 5.995350 5.840107 4.722215 3.528051 35 H 6.800795 8.069979 8.397424 7.540838 6.166308 36 H 2.928290 4.248913 5.272147 5.287064 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244091 9.036024 8.656753 7.381740 6.399178 42 H 11.916322 12.911651 12.736547 11.525849 10.407207 43 H 11.054642 12.213248 12.312934 11.263333 10.000939 44 H 7.088614 8.245707 8.555080 7.776966 6.541118 45 H 5.419260 6.517943 6.812277 6.091304 4.901678 46 H 6.433233 7.420230 7.299540 6.144485 4.914640 47 H 6.774070 7.930422 8.086461 7.124111 5.812659 48 H 7.825989 8.928259 8.927682 7.816093 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444365 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723144 2.395680 1.385002 32 H 5.616943 5.600274 6.417934 7.181045 7.194794 33 H 3.148168 3.671663 4.080265 4.070607 3.593799 34 H 3.193329 3.609411 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294815 8.306224 9.593913 10.024530 9.210570 37 H 8.335434 9.139972 10.509768 11.159163 10.518721 38 H 10.049566 10.624838 12.009954 12.843236 12.381166 39 H 8.134080 8.165253 9.447526 10.583538 10.567228 40 H 5.881361 6.107141 7.445947 8.457209 8.301737 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929891 4.986183 4.051230 45 H 3.459953 4.486551 5.711444 6.135350 5.431481 46 H 3.321369 3.651463 4.732500 5.438043 5.221054 47 H 4.004024 4.723066 5.635196 5.956288 5.402157 48 H 2.662846 3.187465 3.923785 4.232163 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462094 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026046 4.972639 0.000000 35 H 2.829464 7.117589 4.766388 3.474560 0.000000 36 H 7.850877 8.751912 8.539361 5.213390 5.205143 37 H 9.141947 8.403480 9.278356 5.631062 6.814881 38 H 11.035661 9.149363 10.906080 7.019985 8.938919 39 H 9.429227 7.386068 9.487698 5.010183 8.078586 40 H 7.113778 6.459493 7.565924 2.740068 5.624287 41 H 3.368894 5.262446 4.235605 3.170677 4.520369 42 H 3.389605 7.960958 4.837580 6.929719 6.060491 43 H 2.135754 7.984194 4.096514 6.552613 4.572661 44 H 2.806493 5.154002 2.676833 3.641804 2.556945 45 H 4.104422 4.599072 3.786381 2.555043 3.024813 46 H 4.246078 7.405859 6.245140 2.639476 3.062181 47 H 4.424374 8.587224 6.821989 3.870946 2.512267 48 H 3.062526 7.870426 5.725299 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305460 0.000000 38 H 4.707940 2.456663 0.000000 39 H 6.301639 4.959095 4.305496 0.000000 40 H 4.763459 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801657 10.082778 7.316175 5.416185 42 H 11.087534 12.242292 13.914778 11.558758 9.475790 43 H 9.723456 11.167128 13.133737 11.532043 9.223430 44 H 6.023842 7.103652 9.055045 8.290354 6.096565 45 H 4.826084 5.525877 7.338634 6.660657 4.587156 46 H 5.803128 6.868281 8.444915 6.372303 4.036963 47 H 5.371105 6.958232 8.858593 7.544089 5.157610 48 H 6.700432 8.105736 9.917368 8.081576 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986163 4.529484 0.000000 45 H 4.562590 7.194356 6.082834 1.772391 0.000000 46 H 3.490527 6.393205 6.056330 4.762125 4.404014 47 H 4.891517 6.870251 5.982051 4.903848 4.822664 48 H 3.550623 5.129057 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9589539975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000001 0.000012 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 96. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 96. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2450 1406. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000063 0.000000521 0.000000298 2 9 0.000000380 0.000001042 0.000000643 3 9 -0.000000307 0.000000472 -0.000000066 4 8 -0.000000010 0.000000012 -0.000000223 5 7 0.000000455 -0.000000280 0.000000509 6 7 0.000000590 -0.000000409 0.000000189 7 7 0.000001180 -0.000000475 0.000000680 8 7 -0.000000076 -0.000000131 -0.000000260 9 7 -0.000000477 -0.000002014 -0.000001148 10 6 0.000000897 -0.000000593 0.000000244 11 6 0.000000764 -0.000000199 0.000000592 12 6 0.000000507 0.000000262 0.000000306 13 6 -0.000000017 0.000000480 0.000000085 14 6 -0.000000197 0.000000473 0.000000081 15 6 -0.000000513 0.000000913 -0.000000023 16 6 -0.000000265 0.000000497 0.000000197 17 6 -0.000000167 0.000000149 -0.000000037 18 6 -0.000000110 0.000000060 -0.000000107 19 6 -0.000000353 -0.000001734 -0.000000921 20 6 -0.000000190 -0.000000572 -0.000000420 21 6 -0.000000116 -0.000000683 -0.000000344 22 6 -0.000000159 -0.000001157 -0.000000556 23 6 -0.000000318 -0.000001326 -0.000000752 24 6 -0.000000441 -0.000001101 -0.000000735 25 6 -0.000000459 -0.000000738 -0.000000590 26 6 -0.000000021 0.000000559 0.000000267 27 6 -0.000000120 0.000000386 0.000000068 28 6 -0.000000214 0.000000655 0.000000113 29 6 0.000000023 0.000000980 0.000000358 30 6 0.000000142 0.000001117 0.000000576 31 6 0.000000035 0.000000932 0.000000469 32 1 0.000000877 -0.000001040 0.000000232 33 1 0.000000779 0.000000277 0.000000615 34 1 -0.000000084 -0.000000321 0.000000057 35 1 -0.000000034 0.000000870 0.000000316 36 1 -0.000000043 0.000000111 0.000000022 37 1 0.000000040 -0.000000585 -0.000000181 38 1 -0.000000079 -0.000001259 -0.000000530 39 1 -0.000000580 -0.000001270 -0.000000932 40 1 -0.000000455 -0.000000560 -0.000000609 41 1 -0.000000262 0.000000128 -0.000000124 42 1 -0.000000054 0.000001134 0.000000409 43 1 0.000000248 0.000001399 0.000000721 44 1 0.000000543 0.000000467 0.000000613 45 1 0.000000496 0.000000013 0.000000332 46 1 -0.000000665 0.000000538 -0.000000280 47 1 -0.000000672 0.000000993 -0.000000108 48 1 -0.000000562 0.000001007 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000600 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 0.000000061 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= 2.50D-11 DEPred=-1.64D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00300 0.00324 0.00416 0.00714 Eigenvalues --- 0.00817 0.00953 0.01162 0.01348 0.01631 Eigenvalues --- 0.01805 0.01898 0.02048 0.02073 0.02079 Eigenvalues --- 0.02139 0.02148 0.02183 0.02184 0.02189 Eigenvalues --- 0.02194 0.02210 0.02218 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02301 0.02425 Eigenvalues --- 0.02494 0.02509 0.03248 0.04584 0.04694 Eigenvalues --- 0.04927 0.05124 0.05434 0.05551 0.05608 Eigenvalues --- 0.05762 0.05922 0.06635 0.06867 0.07249 Eigenvalues --- 0.07406 0.08548 0.08588 0.09735 0.12702 Eigenvalues --- 0.14987 0.15556 0.15738 0.15882 0.15955 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16013 0.16049 0.16135 0.16799 0.18273 Eigenvalues --- 0.18939 0.19614 0.20767 0.22008 0.22165 Eigenvalues --- 0.22488 0.22910 0.23266 0.23379 0.23955 Eigenvalues --- 0.24446 0.24640 0.24864 0.24976 0.25012 Eigenvalues --- 0.25148 0.25265 0.25778 0.25926 0.27346 Eigenvalues --- 0.27783 0.29424 0.29798 0.30642 0.31558 Eigenvalues --- 0.32815 0.33623 0.34451 0.34518 0.34559 Eigenvalues --- 0.34659 0.34742 0.34811 0.35289 0.35361 Eigenvalues --- 0.35419 0.35471 0.35474 0.35493 0.35511 Eigenvalues --- 0.35771 0.35858 0.35969 0.36488 0.36761 Eigenvalues --- 0.40318 0.40332 0.40976 0.41833 0.42431 Eigenvalues --- 0.43015 0.44368 0.45510 0.46010 0.46704 Eigenvalues --- 0.46863 0.46965 0.47508 0.47675 0.48020 Eigenvalues --- 0.48091 0.48742 0.49407 0.51815 0.52386 Eigenvalues --- 0.53039 0.54226 0.54844 0.56961 0.59567 Eigenvalues --- 0.63179 0.68282 1.26423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.93790998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77173017D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84685 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-1.240727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964496 7.976617 6.695420 2 9 0 -1.994687 10.815168 2.800204 3 9 0 2.387062 9.360029 -0.035995 4 8 0 1.081029 8.426378 4.479688 5 7 0 1.111811 11.204126 5.090491 6 7 0 2.122538 10.931634 5.940637 7 7 0 2.691130 12.623232 4.552739 8 7 0 -0.489729 7.380871 6.490462 9 7 0 3.765547 4.212378 11.970363 10 6 0 3.042689 11.807405 5.578803 11 6 0 1.467820 12.209638 4.271990 12 6 0 -0.110345 10.433938 5.116216 13 6 0 -0.055251 9.193685 4.184282 14 6 0 -1.352909 8.342871 4.379063 15 6 0 -1.366173 7.118972 3.456169 16 6 0 -1.476043 7.894213 5.808498 17 6 0 -2.183971 7.277342 8.050529 18 6 0 -0.864699 7.031784 7.769192 19 6 0 2.980434 4.692438 11.260085 20 6 0 0.122870 6.437171 8.679379 21 6 0 -0.115402 6.360244 10.059249 22 6 0 0.815452 5.786602 10.908681 23 6 0 2.015179 5.282129 10.387268 24 6 0 2.268707 5.360189 9.011580 25 6 0 1.328068 5.933193 8.170872 26 6 0 0.069018 9.646631 2.734899 27 6 0 1.185415 9.289378 1.978347 28 6 0 1.299980 9.719841 0.665839 29 6 0 0.336202 10.505665 0.054435 30 6 0 -0.782284 10.869045 0.796883 31 6 0 -0.894952 10.438601 2.108467 32 1 0 4.000116 11.862366 6.079624 33 1 0 0.813091 12.606163 3.508439 34 1 0 0.897908 7.979764 5.329480 35 1 0 -2.211511 8.977349 4.142499 36 1 0 -2.733968 7.069985 8.957322 37 1 0 -1.029304 6.766888 10.479607 38 1 0 0.623718 5.734060 11.974923 39 1 0 3.197104 4.969584 8.608833 40 1 0 1.518931 5.987324 7.104943 41 1 0 1.958317 8.675343 2.423471 42 1 0 0.459782 10.823361 -0.974726 43 1 0 -1.569054 11.481939 0.371091 44 1 0 -0.941542 11.084415 4.839243 45 1 0 -0.251309 10.109644 6.148736 46 1 0 -0.485301 6.498884 3.638156 47 1 0 -2.260649 6.517210 3.635759 48 1 0 -1.365699 7.427321 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916361 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634439 4.241110 4.792580 0.000000 5 N 5.441406 3.879051 5.595338 2.844277 0.000000 6 N 5.931251 5.179520 6.185470 3.081464 1.348543 7 N 7.626810 5.319526 5.638921 4.495704 2.190271 8 N 2.553702 5.260921 7.401866 2.757458 4.375172 9 N 9.342805 12.683412 13.135873 9.004146 10.161668 10 C 7.211660 5.837834 6.159988 4.060481 2.081029 11 C 6.590668 4.012438 5.246333 3.808648 1.344522 12 C 4.083930 3.009982 5.825427 2.419677 1.444825 13 C 4.031225 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874924 2.437448 3.842884 15 C 3.712538 3.806203 5.595026 2.957312 5.049742 16 C 1.734623 4.225021 7.157534 2.930452 4.262399 17 C 1.713046 6.333874 9.519654 4.973069 5.919767 18 C 2.540638 6.346787 8.770155 4.068364 5.337647 19 C 8.183165 11.567594 12.236826 7.970184 9.162845 20 C 3.979676 7.629915 9.467175 4.744725 6.048304 21 C 4.695247 8.721915 10.824739 6.068926 7.046830 22 C 6.069245 9.946394 11.620037 6.954919 7.955421 23 C 6.759229 10.210636 11.198749 6.757103 7.996373 24 C 6.292592 9.301318 9.892994 5.599120 7.131967 25 C 4.977816 7.982384 8.956413 4.461147 6.108866 26 C 5.260883 2.372472 3.623992 2.357429 3.010319 27 C 6.418402 3.621675 2.346598 2.648089 3.654738 28 C 7.588178 4.075548 1.343050 4.033167 4.670766 29 C 7.835393 3.614981 2.350891 4.945813 5.143080 30 C 6.922495 2.342247 3.607710 4.796000 4.704779 31 C 5.602189 1.352672 4.066159 3.684594 3.674995 32 H 7.999005 6.912951 6.801796 4.784023 3.123135 33 H 6.771980 3.404832 5.057449 4.299502 2.134907 34 H 4.096825 4.775338 5.736813 0.977314 3.240274 35 H 2.843565 2.286120 6.225201 3.355306 4.111167 36 H 2.447719 7.244517 10.599481 6.036821 6.843503 37 H 4.419104 8.734630 11.356664 6.573160 7.301783 38 H 6.765907 10.809680 12.669617 7.977234 8.806547 39 H 7.118196 9.739903 9.729606 5.785935 7.456319 40 H 4.922003 7.361003 7.944922 3.610084 5.607030 41 H 6.555293 4.510767 2.588742 2.249366 3.771512 42 H 8.869091 4.502731 2.595567 5.990167 6.112035 43 H 7.364217 2.554670 4.507669 5.765411 5.434791 44 H 4.146824 2.310690 6.149883 3.359350 2.072128 45 H 3.494288 3.840546 6.765635 2.719233 2.043495 46 H 4.204399 4.648732 5.471380 2.622365 5.176808 47 H 3.462195 4.386494 6.569979 3.940045 5.954571 48 H 4.608829 3.468009 4.877587 3.358152 5.253472 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442315 6.430784 0.000000 9 N 9.176355 11.265789 7.627323 0.000000 10 C 1.320824 1.357194 5.736140 9.952839 0.000000 11 C 2.201438 1.321502 5.663091 11.335813 2.085608 12 C 2.431695 3.599831 3.369525 10.035422 3.470162 13 C 3.293632 4.409100 2.965389 10.001749 4.286426 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734115 6.925392 3.169176 10.357333 6.776801 16 C 4.710963 6.426965 1.304380 8.888125 5.982037 17 C 6.029222 8.036150 2.305425 7.756022 7.344990 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243790 10.390847 6.482207 1.162479 9.105141 20 C 5.630238 7.867177 2.461140 5.389747 6.854074 21 C 6.547439 8.799052 3.730690 4.829850 7.727839 22 C 7.270577 9.521328 4.875023 3.508335 8.343755 23 C 7.190339 9.401620 5.085704 2.591206 8.170456 24 C 6.363416 8.532966 4.248314 3.508902 7.345039 25 C 5.530782 7.726931 2.867741 4.831009 6.645684 26 C 4.018076 4.363504 4.421552 11.335310 4.647521 27 C 4.390324 4.473171 5.177614 11.501018 4.770032 28 C 5.474353 5.047076 6.526873 12.814189 5.615352 29 C 6.166021 5.501319 7.202009 13.905223 6.287944 30 C 5.907631 5.408163 6.683546 13.778267 6.194973 31 C 4.902433 4.858709 5.358712 12.559582 5.424193 32 H 2.100209 2.150289 6.356988 9.658061 1.081901 33 H 3.230214 2.148926 6.155767 12.279120 3.145715 34 H 3.253731 5.037933 1.905804 8.155850 4.394665 35 H 5.082962 6.123451 3.320572 10.941007 6.138306 36 H 6.899157 8.925839 3.349426 7.712848 8.199226 37 H 6.919644 9.125030 4.072026 5.633691 8.124396 38 H 8.103941 10.335556 5.833616 3.490935 9.145889 39 H 6.619668 8.676765 4.888205 3.492330 7.480690 40 H 5.115286 7.205767 2.520769 5.645355 6.206793 41 H 4.181898 4.544956 4.920264 10.692395 4.576220 42 H 7.113278 6.226661 8.275345 14.906660 7.112558 43 H 6.704515 6.077655 7.445159 14.691753 6.963789 44 H 3.259600 3.955547 4.080061 10.965147 4.116279 45 H 2.520738 4.186082 2.760402 9.208921 3.749352 46 H 5.634848 6.959441 2.985560 9.629304 6.662823 47 H 6.634149 7.914827 3.468630 10.540063 7.738668 48 H 6.076901 6.932242 4.175806 11.318462 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965567 2.518999 1.503243 2.479217 17 C 7.206975 4.782700 4.811621 3.912248 4.669263 18 C 6.669426 4.379724 4.263872 3.667462 4.342953 19 C 10.374476 8.959066 8.918722 8.913584 9.256466 20 C 7.386159 5.359540 5.275983 4.929740 5.473941 21 C 8.379401 6.405356 6.522825 6.142210 6.763192 22 C 9.258868 7.483814 7.588404 7.339769 7.878745 23 C 9.256706 7.670918 7.619973 7.537287 7.927652 24 C 8.367800 6.824711 6.587813 6.593384 6.867916 25 C 7.390167 5.626425 5.332662 5.231826 5.558185 26 C 3.299742 2.514497 1.523586 2.534747 2.994839 27 C 3.724039 3.582629 2.532698 3.619724 3.661314 28 C 4.385383 4.722797 3.806958 4.766749 4.653905 29 C 4.687414 5.081946 4.350881 5.121834 5.093090 30 C 4.351612 4.392887 3.848361 4.420315 4.634197 31 C 3.660613 3.108405 2.562015 3.123686 3.613625 32 H 3.130601 4.456956 5.211543 6.628245 7.627539 33 H 1.081162 2.855914 3.585497 4.860576 5.904336 34 H 4.397148 2.661771 1.921872 2.470084 3.062077 35 H 4.899177 2.735813 2.167488 1.093491 2.153882 36 H 8.125478 5.740529 5.870906 4.948537 5.668857 37 H 8.625176 6.561837 6.816835 6.309126 7.040321 38 H 10.098554 8.346830 8.551263 8.271037 8.857021 39 H 8.614929 7.279887 6.928023 7.069133 7.210639 40 H 6.837062 5.136336 4.614007 4.607221 4.787275 41 H 4.018563 3.823989 2.724626 3.859935 3.813265 42 H 5.519595 6.129948 5.434746 6.172660 6.057181 43 H 4.996915 5.073692 4.697673 5.095519 5.347369 44 H 2.718994 1.091202 2.188458 2.810170 4.221130 45 H 3.299629 1.091391 2.176350 2.732535 4.175757 46 H 6.068701 4.220178 2.783010 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240627 5.749206 10.281010 6.755767 27 C 4.868254 7.229969 6.544738 10.512118 7.359886 28 C 6.122595 8.522756 7.897412 11.846382 8.739471 29 C 6.573671 8.983923 8.545613 12.897758 9.538754 30 C 5.869175 8.214649 7.958924 12.719557 9.088155 31 C 4.527892 6.852973 6.606900 11.479944 7.760431 32 H 6.768165 7.946688 7.060849 8.904201 7.157129 33 H 5.721265 7.616384 7.214063 11.287711 8.079077 34 H 2.423308 4.170790 3.155574 7.093343 3.768568 35 H 2.118879 4.261864 4.330361 9.796774 5.699572 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183335 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033579 2.685855 4.591070 2.151789 41 H 4.885018 7.125781 6.264778 9.746487 6.893089 42 H 7.638027 10.050817 9.622183 13.915189 10.609143 43 H 6.515046 8.776705 8.662096 13.614895 9.866101 44 H 3.376764 5.133206 5.001433 9.872511 6.121805 45 H 2.554186 3.920961 3.532046 8.118877 4.475625 46 H 2.763855 4.791713 4.182509 8.565534 5.078151 47 H 2.689338 4.480388 4.393032 9.430222 5.579039 48 H 3.434342 5.703693 5.399227 10.233810 6.521393 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070154 9.021928 7.912582 6.702584 27 C 8.693270 9.599853 9.351819 8.128864 7.044977 28 C 10.076029 10.982757 10.710322 9.465538 8.406249 29 C 10.839039 11.845416 11.699220 10.509089 9.368450 30 C 10.323054 11.429455 11.446175 10.350715 9.120961 31 C 8.969706 10.100017 10.178242 9.135206 7.873581 32 H 7.940293 8.389087 8.111430 7.339785 6.831416 33 H 9.098720 10.063299 10.119525 9.214528 8.156715 34 H 5.101016 5.995352 5.840099 4.722196 3.528031 35 H 6.800797 8.069981 8.397422 7.540833 6.166303 36 H 2.928287 4.248912 5.272150 5.287070 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244095 9.036026 8.656744 7.381719 6.399158 42 H 11.916327 12.911653 12.736539 11.525831 10.407191 43 H 11.054650 12.213252 12.312927 11.263316 10.000924 44 H 7.088636 8.245722 8.555075 7.776944 6.541098 45 H 5.419279 6.517955 6.812270 6.091279 4.901653 46 H 6.433233 7.420232 7.299549 6.144500 4.914654 47 H 6.774064 7.930421 8.086471 7.124130 5.812677 48 H 7.825989 8.928261 8.927688 7.816102 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616956 5.600293 6.417961 7.181073 7.194817 33 H 3.148148 3.671630 4.080232 4.070585 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294819 8.306224 9.593913 10.024532 9.210575 37 H 8.335451 9.139987 10.509783 11.159179 10.518738 38 H 10.049575 10.624845 12.009962 12.843244 12.381176 39 H 8.134052 8.165223 9.447497 10.583510 10.567201 40 H 5.881332 6.107109 7.445918 8.457181 8.301712 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051225 45 H 3.459953 4.486553 5.711445 6.135349 5.431478 46 H 3.321363 3.651454 4.732490 5.438034 5.221048 47 H 4.004020 4.723059 5.635189 5.956282 5.402153 48 H 2.662841 3.187458 3.923777 4.232155 3.844605 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094456 4.161893 0.000000 34 H 4.431156 5.026033 4.972619 0.000000 35 H 2.829465 7.117590 4.766397 3.474562 0.000000 36 H 7.850884 8.751911 8.539392 5.213393 5.205144 37 H 9.141964 8.403500 9.278401 5.631077 6.814887 38 H 11.035671 9.149358 10.906100 7.019992 8.938922 39 H 9.429201 7.385944 9.487617 5.010155 8.078579 40 H 7.113752 6.459386 7.565849 2.740029 5.624280 41 H 3.368894 5.262462 4.235569 3.170676 4.520368 42 H 3.389605 7.960989 4.837559 6.929719 6.060491 43 H 2.135754 7.984217 4.096517 6.552614 4.572662 44 H 2.806490 5.154002 2.676844 3.641808 2.556951 45 H 4.104420 4.599068 3.786386 2.555047 3.024809 46 H 4.246073 7.405853 6.245118 2.639479 3.062180 47 H 4.424371 8.587220 6.821982 3.870948 2.512267 48 H 3.062520 7.870429 5.725283 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202800 8.801671 10.082785 7.316144 5.416151 42 H 11.087536 12.242307 13.914786 11.558730 9.475764 43 H 9.723463 11.167145 13.133746 11.532018 9.223406 44 H 6.023871 7.103693 9.055069 8.290317 6.096528 45 H 4.826104 5.525915 7.338656 6.660619 4.587112 46 H 5.803118 6.868276 8.444914 6.372323 4.036986 47 H 5.371091 6.958218 8.858587 7.544116 5.157640 48 H 6.700425 8.105733 9.917368 8.081589 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986158 4.529479 0.000000 45 H 4.562594 7.194355 6.082831 1.772392 0.000000 46 H 3.490516 6.393196 6.056325 4.762128 4.404015 47 H 4.891509 6.870244 5.982048 4.903854 4.822663 48 H 3.550617 5.129050 4.541981 4.412030 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724283 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596139677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000008 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2071 1016. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000029 0.000000649 0.000000207 2 9 0.000000299 0.000001066 0.000000628 3 9 -0.000000325 0.000000496 -0.000000052 4 8 -0.000000147 0.000000026 -0.000000125 5 7 0.000000775 0.000000067 0.000000251 6 7 0.000000738 -0.000000633 0.000000491 7 7 0.000000690 -0.000000403 0.000000332 8 7 -0.000000226 0.000000169 -0.000000027 9 7 -0.000000432 -0.000002063 -0.000001106 10 6 0.000000746 -0.000000846 0.000000360 11 6 0.000000848 0.000000070 0.000000556 12 6 0.000000444 0.000000012 0.000000392 13 6 0.000000169 0.000000334 0.000000211 14 6 -0.000000142 0.000000579 0.000000175 15 6 -0.000000564 0.000000720 -0.000000121 16 6 -0.000000163 0.000000343 -0.000000058 17 6 0.000000025 0.000000243 -0.000000016 18 6 -0.000000193 -0.000000358 -0.000000093 19 6 -0.000000404 -0.000001715 -0.000000956 20 6 -0.000000218 -0.000000481 -0.000000331 21 6 -0.000000092 -0.000000741 -0.000000398 22 6 -0.000000105 -0.000001083 -0.000000547 23 6 -0.000000385 -0.000001294 -0.000000737 24 6 -0.000000479 -0.000001143 -0.000000808 25 6 -0.000000315 -0.000000753 -0.000000539 26 6 0.000000052 0.000000552 0.000000203 27 6 -0.000000127 0.000000437 0.000000020 28 6 -0.000000181 0.000000621 0.000000159 29 6 -0.000000044 0.000000983 0.000000352 30 6 0.000000138 0.000001132 0.000000511 31 6 0.000000165 0.000000949 0.000000459 32 1 0.000000924 -0.000001025 0.000000272 33 1 0.000000887 0.000000203 0.000000785 34 1 -0.000000262 -0.000000026 -0.000000160 35 1 0.000000007 0.000000894 0.000000344 36 1 0.000000000 0.000000138 0.000000054 37 1 0.000000054 -0.000000556 -0.000000189 38 1 -0.000000055 -0.000001253 -0.000000539 39 1 -0.000000590 -0.000001312 -0.000000915 40 1 -0.000000495 -0.000000637 -0.000000551 41 1 -0.000000272 0.000000165 -0.000000129 42 1 -0.000000048 0.000001140 0.000000408 43 1 0.000000241 0.000001404 0.000000721 44 1 0.000000606 0.000000410 0.000000586 45 1 0.000000451 0.000000045 0.000000370 46 1 -0.000000700 0.000000545 -0.000000300 47 1 -0.000000688 0.000000964 -0.000000128 48 1 -0.000000579 0.000000965 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000600 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 0.000000055 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= -2.86D-11 DEPred=-1.24D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00293 0.00324 0.00414 0.00702 Eigenvalues --- 0.00813 0.00960 0.01171 0.01337 0.01631 Eigenvalues --- 0.01805 0.01901 0.02049 0.02074 0.02079 Eigenvalues --- 0.02138 0.02148 0.02183 0.02185 0.02190 Eigenvalues --- 0.02194 0.02210 0.02219 0.02220 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02302 0.02427 Eigenvalues --- 0.02495 0.02508 0.03252 0.04604 0.04691 Eigenvalues --- 0.04950 0.05133 0.05434 0.05551 0.05607 Eigenvalues --- 0.05796 0.05931 0.06640 0.06866 0.07259 Eigenvalues --- 0.07402 0.08556 0.08587 0.09747 0.12693 Eigenvalues --- 0.14931 0.15561 0.15743 0.15898 0.15957 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16013 0.16050 0.16135 0.16781 0.18357 Eigenvalues --- 0.18985 0.19650 0.20786 0.22017 0.22202 Eigenvalues --- 0.22544 0.22908 0.23272 0.23385 0.23954 Eigenvalues --- 0.24440 0.24635 0.24866 0.24974 0.25013 Eigenvalues --- 0.25155 0.25272 0.25775 0.25959 0.27325 Eigenvalues --- 0.27785 0.29419 0.29791 0.30613 0.31555 Eigenvalues --- 0.32792 0.33633 0.34454 0.34519 0.34560 Eigenvalues --- 0.34672 0.34758 0.34815 0.35282 0.35356 Eigenvalues --- 0.35419 0.35469 0.35476 0.35495 0.35512 Eigenvalues --- 0.35768 0.35852 0.35969 0.36498 0.36791 Eigenvalues --- 0.40318 0.40335 0.40973 0.41837 0.42435 Eigenvalues --- 0.43004 0.44381 0.45509 0.45987 0.46694 Eigenvalues --- 0.46878 0.46968 0.47503 0.47682 0.48023 Eigenvalues --- 0.48091 0.48702 0.49400 0.51854 0.52480 Eigenvalues --- 0.52950 0.54190 0.54858 0.56925 0.59575 Eigenvalues --- 0.63068 0.68338 1.26424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.77197256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77769649D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.354625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976634 6.695424 2 9 0 -1.994688 10.815157 2.800200 3 9 0 2.387077 9.360045 -0.035989 4 8 0 1.081035 8.426379 4.479690 5 7 0 1.111800 11.204135 5.090487 6 7 0 2.122539 10.931645 5.940620 7 7 0 2.691095 12.623269 4.552737 8 7 0 -0.489725 7.380863 6.490460 9 7 0 3.765531 4.212344 11.970364 10 6 0 3.042675 11.807432 5.578787 11 6 0 1.467787 12.209662 4.271996 12 6 0 -0.110348 10.433934 5.116217 13 6 0 -0.055246 9.193682 4.184281 14 6 0 -1.352902 8.342863 4.379060 15 6 0 -1.366159 7.118962 3.456169 16 6 0 -1.476036 7.894209 5.808496 17 6 0 -2.183962 7.277360 8.050535 18 6 0 -0.864694 7.031786 7.769194 19 6 0 2.980421 4.692411 11.260086 20 6 0 0.122872 6.437168 8.679381 21 6 0 -0.115383 6.360279 10.059255 22 6 0 0.815467 5.786631 10.908688 23 6 0 2.015172 5.282111 10.387269 24 6 0 2.268683 5.360132 9.011576 25 6 0 1.328049 5.933144 8.170868 26 6 0 0.069024 9.646631 2.734899 27 6 0 1.185424 9.289386 1.978349 28 6 0 1.299990 9.719850 0.665842 29 6 0 0.336210 10.505669 0.054437 30 6 0 -0.782280 10.869042 0.796882 31 6 0 -0.894949 10.438597 2.108466 32 1 0 4.000107 11.862399 6.079598 33 1 0 0.813045 12.606189 3.508458 34 1 0 0.897913 7.979764 5.329480 35 1 0 -2.211505 8.977338 4.142493 36 1 0 -2.733956 7.070012 8.957331 37 1 0 -1.029267 6.766961 10.479616 38 1 0 0.623747 5.734119 11.974934 39 1 0 3.197063 4.969490 8.608825 40 1 0 1.518898 5.987246 7.104935 41 1 0 1.958329 8.675355 2.423475 42 1 0 0.459790 10.823367 -0.974723 43 1 0 -1.569053 11.481932 0.371089 44 1 0 -0.941552 11.084403 4.839247 45 1 0 -0.251306 10.109638 6.148737 46 1 0 -0.485286 6.498877 3.638160 47 1 0 -2.260635 6.517198 3.635758 48 1 0 -1.365683 7.427309 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441387 3.879045 5.595333 2.844283 0.000000 6 N 5.931243 5.179514 6.185447 3.081461 1.348543 7 N 7.626789 5.319513 5.638923 4.495721 2.190271 8 N 2.553702 5.260922 7.401870 2.757461 4.375182 9 N 9.342804 12.683421 13.135885 9.004155 10.161699 10 C 7.211648 5.837823 6.159969 4.060488 2.081029 11 C 6.590643 4.012426 5.246346 3.808667 1.344522 12 C 4.083910 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595034 2.957312 5.049744 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333865 9.519656 4.973066 5.919755 18 C 2.540639 6.346785 8.770158 4.068364 5.337649 19 C 8.183164 11.567601 12.236836 7.970192 9.162873 20 C 3.979676 7.629916 9.467180 4.744728 6.048315 21 C 4.695248 8.721904 10.824733 6.068916 7.046813 22 C 6.069246 9.946386 11.620034 6.954913 7.955414 23 C 6.759228 10.210641 11.198758 6.757110 7.996396 24 C 6.292591 9.301334 9.893015 5.599141 7.132018 25 C 4.977815 7.982399 8.956432 4.461169 6.108916 26 C 5.260877 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670760 29 C 7.835389 3.614981 2.350891 4.945814 5.143073 30 C 6.922488 2.342247 3.607710 4.796000 4.704771 31 C 5.602181 1.352672 4.066159 3.684594 3.674989 32 H 7.998997 6.912940 6.801768 4.784027 3.123134 33 H 6.771947 3.404819 5.057482 4.299525 2.134907 34 H 4.096820 4.775337 5.736814 0.977314 3.240282 35 H 2.843562 2.286118 6.225201 3.355306 4.111165 36 H 2.447719 7.244507 10.599483 6.036817 6.843486 37 H 4.419105 8.734607 11.356647 6.573139 7.301739 38 H 6.765908 10.809666 12.669607 7.977222 8.806524 39 H 7.118195 9.739929 9.729638 5.785967 7.456394 40 H 4.922001 7.361029 7.944955 3.610126 5.607108 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112027 43 H 7.364209 2.554670 4.507669 5.765411 5.434783 44 H 4.146792 2.310693 6.149886 3.359349 2.072127 45 H 3.494269 3.840552 6.765632 2.719229 2.043496 46 H 4.204410 4.648735 5.471391 2.622365 5.176813 47 H 3.462213 4.386495 6.569987 3.940045 5.954573 48 H 4.608839 3.468013 4.877594 3.358150 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260767 0.000000 8 N 4.442330 6.430801 0.000000 9 N 9.176396 11.265845 7.627324 0.000000 10 C 1.320824 1.357194 5.736158 9.952896 0.000000 11 C 2.201439 1.321502 5.663103 11.335854 2.085608 12 C 2.431695 3.599830 3.369527 10.035435 3.470162 13 C 3.293628 4.409106 2.965391 10.001758 4.286426 14 C 4.606403 5.891175 2.475586 10.044273 5.723956 15 C 5.734114 6.925400 3.169172 10.357325 6.776804 16 C 4.710968 6.426968 1.304380 8.888125 5.982042 17 C 6.029220 8.036138 2.305425 7.756020 7.344986 18 C 5.241769 7.365725 1.377540 6.858430 6.547688 19 C 8.243829 10.390897 6.482208 1.162479 9.105194 20 C 5.630258 7.867198 2.461140 5.389747 6.854099 21 C 6.547430 8.799040 3.730687 4.829850 7.727833 22 C 7.270578 9.521329 4.875022 3.508335 8.343761 23 C 7.190373 9.401662 5.085705 2.591206 8.170501 24 C 6.363481 8.533044 4.248317 3.508902 7.345120 25 C 5.530844 7.727000 2.867745 4.831009 6.645757 26 C 4.018063 4.363504 4.421554 11.335319 4.647512 27 C 4.390306 4.473174 5.177618 11.501028 4.770020 28 C 5.474332 5.047074 6.526876 12.814200 5.615334 29 C 6.166002 5.501310 7.202012 13.905233 6.287924 30 C 5.907616 5.408150 6.683548 13.778277 6.194955 31 C 4.902421 4.858699 5.358714 12.559591 5.424179 32 H 2.100209 2.150289 6.357009 9.658130 1.081901 33 H 3.230214 2.148926 6.155776 12.279156 3.145715 34 H 3.253736 5.037952 1.905806 8.155859 4.394678 35 H 5.082963 6.123446 3.320573 10.941009 6.138304 36 H 6.899152 8.925821 3.349426 7.712844 8.199218 37 H 6.919607 9.124984 4.072020 5.633692 8.124358 38 H 8.103925 10.335537 5.833613 3.490935 9.145875 39 H 6.619759 8.676876 4.888210 3.492330 7.480803 40 H 5.115378 7.205870 2.520777 5.645355 6.206899 41 H 4.181880 4.544967 4.920269 10.692406 4.576211 42 H 7.113257 6.226651 8.275347 14.906671 7.112536 43 H 6.704501 6.077638 7.445161 14.691762 6.963770 44 H 3.259602 3.955542 4.080057 10.965157 4.116279 45 H 2.520743 4.186081 2.760404 9.208930 3.749354 46 H 5.634847 6.959455 2.985554 9.629294 6.662830 47 H 6.634150 7.914833 3.468625 10.540051 7.738671 48 H 6.076896 6.932248 4.175803 11.318455 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379861 1.552341 0.000000 14 C 4.787471 2.541636 1.563887 0.000000 15 C 5.883201 3.914314 2.559903 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206957 4.782683 4.811615 3.912248 4.669270 18 C 6.669428 4.379719 4.263871 3.667461 4.342953 19 C 10.374513 8.959077 8.918729 8.913585 9.256459 20 C 7.386171 5.359540 5.275985 4.929740 5.473938 21 C 8.379384 6.405335 6.522815 6.142207 6.763194 22 C 9.258862 7.483801 7.588398 7.339767 7.878745 23 C 9.256736 7.670926 7.619979 7.537287 7.927646 24 C 8.367862 6.824740 6.587832 6.593388 6.867904 25 C 7.390223 5.626454 5.332681 5.231830 5.558174 26 C 3.299748 2.514497 1.523586 2.534748 2.994844 27 C 3.724051 3.582629 2.532698 3.619726 3.661321 28 C 4.385392 4.722796 3.806959 4.766752 4.653912 29 C 4.687416 5.081946 4.350881 5.121836 5.093096 30 C 4.351607 4.392888 3.848361 4.420316 4.634202 31 C 3.660609 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211542 6.628247 7.627541 33 H 1.081162 2.855912 3.585508 4.860578 5.904348 34 H 4.397165 2.661770 1.921871 2.470082 3.062074 35 H 4.899172 2.735812 2.167488 1.093491 2.153882 36 H 8.125455 5.740509 5.870900 4.948538 5.668866 37 H 8.625127 6.561795 6.816812 6.309119 7.040327 38 H 10.098530 8.346805 8.551250 8.271033 8.857024 39 H 8.615020 7.279933 6.928052 7.069139 7.210623 40 H 6.837150 5.136388 4.614042 4.607229 4.787257 41 H 4.018581 3.823988 2.724626 3.859937 3.813272 42 H 5.519596 6.129949 5.434746 6.172662 6.057187 43 H 4.996905 5.073693 4.697673 5.095519 5.347373 44 H 2.718988 1.091202 2.188457 2.810164 4.221127 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068716 4.220178 2.783012 2.168404 1.092503 47 H 6.834477 4.707049 3.511152 2.170146 1.092913 48 H 5.862983 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158061 3.762395 2.485252 3.716588 1.401812 26 C 3.860725 6.240623 5.749206 10.281019 6.755769 27 C 4.868256 7.229969 6.544740 10.512127 7.359890 28 C 6.122596 8.522756 7.897414 11.846392 8.739475 29 C 6.573672 8.983921 8.545614 12.897767 9.538757 30 C 5.869175 8.214644 7.958923 12.719565 9.088157 31 C 4.527891 6.852967 6.606899 11.479952 7.760433 32 H 6.768173 7.946690 7.060867 8.904265 7.157161 33 H 5.721261 7.616360 7.214059 11.287743 8.079084 34 H 2.423306 4.170787 3.155575 7.093351 3.768571 35 H 2.118879 4.261863 4.330361 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603770 2.939255 37 H 4.825935 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066135 4.646251 2.673963 3.406732 39 H 6.183339 5.881613 4.632053 2.674488 3.407301 40 H 3.779801 4.033575 2.685855 4.591070 2.151789 41 H 4.885021 7.125782 6.264782 9.746497 6.893094 42 H 7.638027 10.050815 9.622184 13.915199 10.609146 43 H 6.515045 8.776699 8.662095 13.614902 9.866102 44 H 3.376753 5.133180 5.001420 9.872518 6.121799 45 H 2.554183 3.920943 3.532039 8.118885 4.475623 46 H 2.763856 4.791721 4.182509 8.565524 5.078147 47 H 2.689340 4.480400 4.393033 9.430212 5.579036 48 H 3.434342 5.703700 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029963 9.070149 9.021934 7.912601 6.702603 27 C 8.693262 9.599849 9.351827 8.128884 7.044997 28 C 10.076022 10.982753 10.710330 9.465558 8.406268 29 C 10.839031 11.845411 11.699227 10.509108 9.368467 30 C 10.323045 11.429449 11.446182 10.350733 9.120978 31 C 8.969696 10.100010 10.178248 9.135223 7.873597 32 H 7.940292 8.389099 8.111485 7.339877 6.831498 33 H 9.098698 10.063288 10.119549 9.214583 8.156765 34 H 5.101008 5.995347 5.840106 4.722216 3.528053 35 H 6.800794 8.069979 8.397424 7.540838 6.166308 36 H 2.928291 4.248913 5.272147 5.287063 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244089 9.036022 8.656752 7.381741 6.399179 42 H 11.916319 12.911649 12.736546 11.525850 10.407208 43 H 11.054640 12.213246 12.312933 11.263333 10.000940 44 H 7.088610 8.245703 8.555078 7.776967 6.541120 45 H 5.419254 6.517938 6.812275 6.091305 4.901680 46 H 6.433235 7.420231 7.299541 6.144485 4.914639 47 H 6.774072 7.930425 8.086462 7.124110 5.812658 48 H 7.825990 8.928260 8.927682 7.816093 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444365 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616944 5.600275 6.417936 7.181047 7.194795 33 H 3.148166 3.671660 4.080261 4.070604 3.593798 34 H 3.193329 3.609411 4.993905 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294815 8.306223 9.593913 10.024529 9.210570 37 H 8.335430 9.139968 10.509765 11.159159 10.518717 38 H 10.049563 10.624834 12.009951 12.843233 12.381163 39 H 8.134082 8.165255 9.447528 10.583540 10.567230 40 H 5.881365 6.107144 7.445950 8.457212 8.301740 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929891 4.986182 4.051229 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321369 3.651463 4.732500 5.438043 5.221054 47 H 4.004024 4.723066 5.635196 5.956288 5.402157 48 H 2.662846 3.187465 3.923784 4.232163 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462095 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026046 4.972638 0.000000 35 H 2.829464 7.117589 4.766389 3.474560 0.000000 36 H 7.850877 8.751910 8.539361 5.213389 5.205143 37 H 9.141942 8.403466 9.278348 5.631058 6.814879 38 H 11.035658 9.149349 10.906071 7.019982 8.938918 39 H 9.429229 7.386072 9.487700 5.010184 8.078587 40 H 7.113781 6.459499 7.565929 2.740072 5.624288 41 H 3.368894 5.262447 4.235602 3.170677 4.520369 42 H 3.389605 7.960960 4.837578 6.929719 6.060491 43 H 2.135754 7.984195 4.096514 6.552613 4.572661 44 H 2.806493 5.154002 2.676834 3.641805 2.556946 45 H 4.104422 4.599072 3.786381 2.555043 3.024814 46 H 4.246078 7.405858 6.245138 2.639475 3.062180 47 H 4.424375 8.587224 6.821989 3.870945 2.512267 48 H 3.062526 7.870426 5.725298 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301638 4.959095 4.305496 0.000000 40 H 4.763457 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801654 10.082775 7.316178 5.416189 42 H 11.087534 12.242288 13.914775 11.558760 9.475793 43 H 9.723456 11.167124 13.133733 11.532045 9.223432 44 H 6.023842 7.103645 9.055039 8.290357 6.096570 45 H 4.826083 5.525869 7.338627 6.660660 4.587161 46 H 5.803128 6.868283 8.444917 6.372302 4.036961 47 H 5.371106 6.958236 8.858596 7.544088 5.157607 48 H 6.700433 8.105737 9.917369 8.081576 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986163 4.529484 0.000000 45 H 4.562591 7.194356 6.082834 1.772392 0.000000 46 H 3.490526 6.393205 6.056331 4.762125 4.404014 47 H 4.891516 6.870251 5.982052 4.903849 4.822664 48 H 3.550622 5.129057 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9590715065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000013 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000058 0.000000524 0.000000293 2 9 0.000000363 0.000001049 0.000000640 3 9 -0.000000310 0.000000474 -0.000000063 4 8 -0.000000033 -0.000000021 -0.000000193 5 7 0.000000439 -0.000000288 0.000000522 6 7 0.000000592 -0.000000392 0.000000156 7 7 0.000001196 -0.000000446 0.000000663 8 7 -0.000000114 -0.000000152 -0.000000286 9 7 -0.000000486 -0.000002012 -0.000001156 10 6 0.000000892 -0.000000612 0.000000262 11 6 0.000000779 -0.000000213 0.000000612 12 6 0.000000502 0.000000260 0.000000328 13 6 -0.000000017 0.000000466 0.000000095 14 6 -0.000000202 0.000000489 0.000000080 15 6 -0.000000515 0.000000897 -0.000000036 16 6 -0.000000203 0.000000525 0.000000185 17 6 -0.000000177 0.000000144 -0.000000010 18 6 -0.000000106 0.000000088 -0.000000114 19 6 -0.000000347 -0.000001738 -0.000000914 20 6 -0.000000187 -0.000000574 -0.000000409 21 6 -0.000000111 -0.000000689 -0.000000336 22 6 -0.000000171 -0.000001152 -0.000000550 23 6 -0.000000313 -0.000001331 -0.000000745 24 6 -0.000000433 -0.000001101 -0.000000741 25 6 -0.000000456 -0.000000731 -0.000000595 26 6 -0.000000014 0.000000552 0.000000252 27 6 -0.000000141 0.000000395 0.000000081 28 6 -0.000000205 0.000000650 0.000000113 29 6 0.000000014 0.000000978 0.000000357 30 6 0.000000135 0.000001117 0.000000574 31 6 0.000000070 0.000000923 0.000000473 32 1 0.000000867 -0.000001032 0.000000226 33 1 0.000000780 0.000000280 0.000000616 34 1 -0.000000075 -0.000000285 0.000000015 35 1 -0.000000030 0.000000870 0.000000320 36 1 -0.000000046 0.000000107 0.000000020 37 1 0.000000040 -0.000000589 -0.000000179 38 1 -0.000000078 -0.000001262 -0.000000531 39 1 -0.000000575 -0.000001273 -0.000000932 40 1 -0.000000454 -0.000000563 -0.000000604 41 1 -0.000000256 0.000000130 -0.000000122 42 1 -0.000000053 0.000001136 0.000000408 43 1 0.000000246 0.000001401 0.000000719 44 1 0.000000557 0.000000461 0.000000610 45 1 0.000000482 0.000000011 0.000000334 46 1 -0.000000669 0.000000537 -0.000000282 47 1 -0.000000672 0.000000992 -0.000000108 48 1 -0.000000564 0.000000998 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000600 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 0.000000057 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= 1.96D-11 DEPred=-1.35D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00299 0.00324 0.00416 0.00705 Eigenvalues --- 0.00811 0.00954 0.01152 0.01350 0.01631 Eigenvalues --- 0.01805 0.01899 0.02048 0.02073 0.02079 Eigenvalues --- 0.02138 0.02148 0.02183 0.02185 0.02190 Eigenvalues --- 0.02194 0.02210 0.02218 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02302 0.02424 Eigenvalues --- 0.02495 0.02509 0.03248 0.04594 0.04691 Eigenvalues --- 0.04928 0.05123 0.05436 0.05552 0.05606 Eigenvalues --- 0.05761 0.05927 0.06646 0.06870 0.07254 Eigenvalues --- 0.07413 0.08554 0.08589 0.09746 0.12703 Eigenvalues --- 0.14990 0.15554 0.15743 0.15886 0.15956 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16013 0.16052 0.16140 0.16804 0.18304 Eigenvalues --- 0.18935 0.19610 0.20765 0.22012 0.22162 Eigenvalues --- 0.22494 0.22907 0.23272 0.23385 0.23961 Eigenvalues --- 0.24455 0.24651 0.24872 0.24970 0.25019 Eigenvalues --- 0.25169 0.25279 0.25777 0.25938 0.27408 Eigenvalues --- 0.27791 0.29435 0.29802 0.30644 0.31563 Eigenvalues --- 0.32787 0.33646 0.34450 0.34517 0.34557 Eigenvalues --- 0.34662 0.34757 0.34816 0.35287 0.35359 Eigenvalues --- 0.35419 0.35473 0.35477 0.35495 0.35514 Eigenvalues --- 0.35763 0.35861 0.35970 0.36497 0.36818 Eigenvalues --- 0.40296 0.40343 0.40968 0.41842 0.42432 Eigenvalues --- 0.43012 0.44400 0.45511 0.45983 0.46703 Eigenvalues --- 0.46874 0.46967 0.47516 0.47688 0.48039 Eigenvalues --- 0.48093 0.48752 0.49373 0.51802 0.52391 Eigenvalues --- 0.53050 0.54182 0.54878 0.56935 0.59567 Eigenvalues --- 0.63129 0.68320 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.54531346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76575908D-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 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 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2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 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0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 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0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000026 0.000004 NO Predicted change in Energy=-1.248171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976623 6.695422 2 9 0 -1.994688 10.815166 2.800203 3 9 0 2.387064 9.360029 -0.035994 4 8 0 1.081029 8.426380 4.479689 5 7 0 1.111810 11.204128 5.090490 6 7 0 2.122536 10.931638 5.940637 7 7 0 2.691127 12.623236 4.552738 8 7 0 -0.489729 7.380871 6.490462 9 7 0 3.765545 4.212370 11.970361 10 6 0 3.042686 11.807410 5.578803 11 6 0 1.467818 12.209639 4.271989 12 6 0 -0.110347 10.433939 5.116215 13 6 0 -0.055251 9.193686 4.184282 14 6 0 -1.352908 8.342871 4.379063 15 6 0 -1.366171 7.118971 3.456171 16 6 0 -1.476042 7.894214 5.808499 17 6 0 -2.183969 7.277347 8.050531 18 6 0 -0.864699 7.031785 7.769193 19 6 0 2.980432 4.692432 11.260083 20 6 0 0.122870 6.437171 8.679380 21 6 0 -0.115400 6.360245 10.059250 22 6 0 0.815453 5.786602 10.908681 23 6 0 2.015178 5.282125 10.387267 24 6 0 2.268705 5.360184 9.011579 25 6 0 1.328066 5.933190 8.170871 26 6 0 0.069019 9.646631 2.734899 27 6 0 1.185416 9.289379 1.978347 28 6 0 1.299981 9.719841 0.665839 29 6 0 0.336203 10.505664 0.054434 30 6 0 -0.782284 10.869043 0.796882 31 6 0 -0.894952 10.438600 2.108466 32 1 0 4.000113 11.862372 6.079624 33 1 0 0.813089 12.606163 3.508437 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977348 4.142498 36 1 0 -2.733966 7.069991 8.957325 37 1 0 -1.029301 6.766891 10.479608 38 1 0 0.623720 5.734061 11.974924 39 1 0 3.197100 4.969576 8.608832 40 1 0 1.518929 5.987320 7.104942 41 1 0 1.958318 8.675345 2.423472 42 1 0 0.459783 10.823359 -0.974726 43 1 0 -1.569054 11.481936 0.371089 44 1 0 -0.941543 11.084415 4.839242 45 1 0 -0.251310 10.109645 6.148735 46 1 0 -0.485298 6.498884 3.638158 47 1 0 -2.260647 6.517208 3.635761 48 1 0 -1.365696 7.427319 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916359 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634438 4.241110 4.792580 0.000000 5 N 5.441402 3.879051 5.595338 2.844277 0.000000 6 N 5.931247 5.179520 6.185470 3.081464 1.348543 7 N 7.626806 5.319527 5.638921 4.495704 2.190271 8 N 2.553702 5.260921 7.401866 2.757458 4.375173 9 N 9.342805 12.683414 13.135873 9.004147 10.161674 10 C 7.211656 5.837834 6.159988 4.060482 2.081029 11 C 6.590664 4.012438 5.246332 3.808648 1.344522 12 C 4.083927 3.009982 5.825427 2.419677 1.444825 13 C 4.031224 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002819 5.874924 2.437448 3.842884 15 C 3.712540 3.806203 5.595027 2.957312 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262399 17 C 1.713046 6.333873 9.519654 4.973068 5.919765 18 C 2.540638 6.346787 8.770155 4.068364 5.337647 19 C 8.183165 11.567596 12.236826 7.970184 9.162850 20 C 3.979676 7.629916 9.467175 4.744725 6.048306 21 C 4.695247 8.721915 10.824739 6.068925 7.046831 22 C 6.069245 9.946395 11.620036 6.954919 7.955424 23 C 6.759229 10.210637 11.198749 6.757104 7.996377 24 C 6.292592 9.301320 9.892995 5.599121 7.131973 25 C 4.977815 7.982385 8.956413 4.461149 6.108871 26 C 5.260882 2.372472 3.623992 2.357429 3.010319 27 C 6.418402 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670766 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922494 2.342247 3.607710 4.796000 4.704779 31 C 5.602188 1.352672 4.066159 3.684594 3.674995 32 H 7.999001 6.912951 6.801796 4.784024 3.123135 33 H 6.771976 3.404832 5.057448 4.299502 2.134907 34 H 4.096824 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447719 7.244516 10.599481 6.036820 6.843499 37 H 4.419104 8.734630 11.356663 6.573159 7.301782 38 H 6.765907 10.809681 12.669616 7.977233 8.806549 39 H 7.118196 9.739905 9.729606 5.785937 7.456326 40 H 4.922003 7.361004 7.944923 3.610086 5.607036 41 H 6.555292 4.510767 2.588742 2.249366 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146819 2.310691 6.149883 3.359350 2.072128 45 H 3.494284 3.840547 6.765635 2.719233 2.043495 46 H 4.204401 4.648732 5.471381 2.622365 5.176808 47 H 3.462199 4.386494 6.569979 3.940044 5.954571 48 H 4.608831 3.468009 4.877587 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442317 6.430786 0.000000 9 N 9.176362 11.265797 7.627323 0.000000 10 C 1.320824 1.357194 5.736142 9.952847 0.000000 11 C 2.201438 1.321502 5.663093 11.335819 2.085608 12 C 2.431695 3.599831 3.369526 10.035426 3.470162 13 C 3.293633 4.409100 2.965389 10.001751 4.286427 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734115 6.925392 3.169174 10.357330 6.776802 16 C 4.710962 6.426965 1.304380 8.888125 5.982036 17 C 6.029219 8.036147 2.305425 7.756022 7.344987 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243797 10.390853 6.482207 1.162479 9.105148 20 C 5.630240 7.867180 2.461140 5.389747 6.854076 21 C 6.547439 8.799053 3.730690 4.829850 7.727840 22 C 7.270579 9.521331 4.875023 3.508335 8.343758 23 C 7.190344 9.401625 5.085704 2.591206 8.170462 24 C 6.363423 8.532973 4.248314 3.508902 7.345047 25 C 5.530788 7.726936 2.867741 4.831009 6.645690 26 C 4.018076 4.363504 4.421552 11.335311 4.647521 27 C 4.390324 4.473170 5.177614 11.501018 4.770033 28 C 5.474353 5.047075 6.526873 12.814190 5.615352 29 C 6.166021 5.501319 7.202009 13.905223 6.287944 30 C 5.907632 5.408163 6.683546 13.778269 6.194974 31 C 4.902433 4.858710 5.358712 12.559584 5.424193 32 H 2.100209 2.150289 6.356990 9.658070 1.081901 33 H 3.230214 2.148926 6.155768 12.279125 3.145715 34 H 3.253732 5.037934 1.905804 8.155851 4.394666 35 H 5.082962 6.123451 3.320573 10.941007 6.138306 36 H 6.899154 8.925836 3.349426 7.712848 8.199222 37 H 6.919642 9.125029 4.072026 5.633691 8.124395 38 H 8.103942 10.335558 5.833616 3.490935 9.145891 39 H 6.619678 8.676774 4.888205 3.492330 7.480701 40 H 5.115294 7.205774 2.520769 5.645355 6.206801 41 H 4.181898 4.544956 4.920265 10.692395 4.576221 42 H 7.113278 6.226661 8.275345 14.906661 7.112559 43 H 6.704516 6.077655 7.445160 14.691755 6.963790 44 H 3.259600 3.955547 4.080062 10.965151 4.116279 45 H 2.520738 4.186082 2.760404 9.208925 3.749351 46 H 5.634848 6.959441 2.985558 9.629300 6.662824 47 H 6.634149 7.914827 3.468628 10.540058 7.738668 48 H 6.076901 6.932243 4.175805 11.318459 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965566 2.518999 1.503243 2.479218 17 C 7.206972 4.782698 4.811620 3.912248 4.669264 18 C 6.669426 4.379724 4.263872 3.667461 4.342953 19 C 10.374482 8.959070 8.918723 8.913584 9.256463 20 C 7.386161 5.359541 5.275984 4.929740 5.473939 21 C 8.379402 6.405357 6.522825 6.142210 6.763190 22 C 9.258870 7.483816 7.588405 7.339769 7.878743 23 C 9.256711 7.670921 7.619974 7.537286 7.927649 24 C 8.367806 6.824715 6.587815 6.593384 6.867912 25 C 7.390172 5.626429 5.332663 5.231825 5.558182 26 C 3.299742 2.514497 1.523586 2.534747 2.994840 27 C 3.724038 3.582629 2.532698 3.619724 3.661315 28 C 4.385383 4.722797 3.806958 4.766750 4.653906 29 C 4.687414 5.081946 4.350881 5.121834 5.093091 30 C 4.351612 4.392887 3.848361 4.420315 4.634197 31 C 3.660613 3.108405 2.562015 3.123686 3.613626 32 H 3.130601 4.456956 5.211543 6.628245 7.627539 33 H 1.081162 2.855914 3.585496 4.860576 5.904336 34 H 4.397149 2.661771 1.921872 2.470084 3.062076 35 H 4.899177 2.735813 2.167488 1.093491 2.153882 36 H 8.125475 5.740526 5.870905 4.948537 5.668859 37 H 8.625175 6.561836 6.816835 6.309127 7.040320 38 H 10.098556 8.346831 8.551263 8.271036 8.857019 39 H 8.614937 7.279892 6.928025 7.069132 7.210635 40 H 6.837068 5.136341 4.614009 4.607221 4.787271 41 H 4.018562 3.823989 2.724626 3.859935 3.813265 42 H 5.519595 6.129948 5.434746 6.172660 6.057181 43 H 4.996915 5.073692 4.697673 5.095518 5.347369 44 H 2.718994 1.091202 2.188458 2.810170 4.221130 45 H 3.299629 1.091391 2.176350 2.732535 4.175757 46 H 6.068701 4.220178 2.783010 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281011 6.755767 27 C 4.868254 7.229969 6.544738 10.512118 7.359886 28 C 6.122595 8.522756 7.897412 11.846382 8.739471 29 C 6.573671 8.983923 8.545613 12.897759 9.538754 30 C 5.869175 8.214648 7.958924 12.719558 9.088156 31 C 4.527892 6.852972 6.606900 11.479945 7.760432 32 H 6.768165 7.946685 7.060850 8.904209 7.157132 33 H 5.721264 7.616381 7.214063 11.287716 8.079079 34 H 2.423307 4.170789 3.155574 7.093343 3.768568 35 H 2.118879 4.261864 4.330362 9.796774 5.699572 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183335 5.881617 4.632053 2.674489 3.407301 40 H 3.779796 4.033579 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746487 6.893089 42 H 7.638026 10.050816 9.622183 13.915190 10.609143 43 H 6.515046 8.776704 8.662096 13.614896 9.866101 44 H 3.376763 5.133203 5.001433 9.872515 6.121806 45 H 2.554186 3.920959 3.532046 8.118881 4.475627 46 H 2.763855 4.791714 4.182508 8.565530 5.078148 47 H 2.689338 4.480390 4.393031 9.430218 5.579037 48 H 3.434342 5.703694 5.399226 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070155 9.021929 7.912583 6.702585 27 C 8.693269 9.599853 9.351819 8.128865 7.044977 28 C 10.076029 10.982757 10.710322 9.465538 8.406249 29 C 10.839039 11.845416 11.699220 10.509090 9.368450 30 C 10.323055 11.429456 11.446176 10.350716 9.120962 31 C 8.969707 10.100017 10.178243 9.135207 7.873582 32 H 7.940294 8.389090 8.111437 7.339794 6.831424 33 H 9.098721 10.063301 10.119529 9.214533 8.156719 34 H 5.101016 5.995352 5.840100 4.722197 3.528032 35 H 6.800798 8.069981 8.397423 7.540833 6.166303 36 H 2.928287 4.248912 5.272150 5.287070 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244095 9.036025 8.656744 7.381720 6.399159 42 H 11.916327 12.911653 12.736539 11.525831 10.407191 43 H 11.054650 12.213253 12.312928 11.263318 10.000925 44 H 7.088637 8.245723 8.555078 7.776948 6.541102 45 H 5.419280 6.517957 6.812274 6.091284 4.901657 46 H 6.433231 7.420229 7.299545 6.144496 4.914650 47 H 6.774063 7.930419 8.086467 7.124125 5.812673 48 H 7.825988 8.928259 8.927685 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616957 5.600293 6.417961 7.181073 7.194817 33 H 3.148148 3.671629 4.080231 4.070584 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294819 8.306224 9.593913 10.024532 9.210575 37 H 8.335450 9.139986 10.509782 11.159178 10.518738 38 H 10.049575 10.624845 12.009961 12.843244 12.381176 39 H 8.134054 8.165225 9.447498 10.583511 10.567203 40 H 5.881333 6.107111 7.445919 8.457182 8.301713 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051225 45 H 3.459953 4.486552 5.711445 6.135349 5.431478 46 H 3.321364 3.651454 4.732491 5.438035 5.221048 47 H 4.004020 4.723060 5.635189 5.956283 5.402153 48 H 2.662841 3.187459 3.923777 4.232156 3.844606 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026034 4.972620 0.000000 35 H 2.829465 7.117590 4.766396 3.474562 0.000000 36 H 7.850883 8.751908 8.539389 5.213392 5.205144 37 H 9.141964 8.403498 9.278401 5.631076 6.814888 38 H 11.035671 9.149360 10.906102 7.019992 8.938922 39 H 9.429203 7.385956 9.487623 5.010157 8.078579 40 H 7.113753 6.459395 7.565854 2.740031 5.624279 41 H 3.368894 5.262463 4.235568 3.170676 4.520368 42 H 3.389605 7.960989 4.837559 6.929719 6.060491 43 H 2.135754 7.984218 4.096516 6.552614 4.572662 44 H 2.806490 5.154002 2.676844 3.641808 2.556951 45 H 4.104420 4.599068 3.786386 2.555048 3.024809 46 H 4.246073 7.405854 6.245118 2.639477 3.062180 47 H 4.424372 8.587221 6.821982 3.870947 2.512267 48 H 3.062521 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202800 8.801670 10.082784 7.316145 5.416152 42 H 11.087535 12.242307 13.914786 11.558731 9.475764 43 H 9.723462 11.167145 13.133747 11.532019 9.223407 44 H 6.023868 7.103692 9.055070 8.290322 6.096532 45 H 4.826101 5.525914 7.338657 6.660624 4.587117 46 H 5.803120 6.868275 8.444912 6.372318 4.036981 47 H 5.371093 6.958218 8.858585 7.544110 5.157635 48 H 6.700426 8.105733 9.917366 8.081585 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529479 0.000000 45 H 4.562594 7.194355 6.082831 1.772392 0.000000 46 H 3.490517 6.393197 6.056325 4.762127 4.404014 47 H 4.891509 6.870245 5.982049 4.903854 4.822663 48 H 3.550617 5.129050 4.541981 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595651983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000016 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2449 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2450 1406. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000046 0.000000649 0.000000198 2 9 0.000000304 0.000001068 0.000000629 3 9 -0.000000324 0.000000494 -0.000000053 4 8 -0.000000147 0.000000029 -0.000000127 5 7 0.000000783 0.000000057 0.000000263 6 7 0.000000730 -0.000000625 0.000000476 7 7 0.000000695 -0.000000407 0.000000336 8 7 -0.000000227 0.000000187 -0.000000001 9 7 -0.000000426 -0.000002063 -0.000001100 10 6 0.000000756 -0.000000851 0.000000372 11 6 0.000000827 0.000000064 0.000000555 12 6 0.000000452 0.000000020 0.000000388 13 6 0.000000152 0.000000336 0.000000203 14 6 -0.000000133 0.000000607 0.000000175 15 6 -0.000000563 0.000000723 -0.000000114 16 6 -0.000000153 0.000000301 -0.000000054 17 6 0.000000036 0.000000234 -0.000000016 18 6 -0.000000187 -0.000000365 -0.000000113 19 6 -0.000000409 -0.000001713 -0.000000963 20 6 -0.000000224 -0.000000483 -0.000000330 21 6 -0.000000090 -0.000000743 -0.000000406 22 6 -0.000000099 -0.000001088 -0.000000551 23 6 -0.000000388 -0.000001290 -0.000000747 24 6 -0.000000481 -0.000001147 -0.000000800 25 6 -0.000000321 -0.000000752 -0.000000529 26 6 0.000000051 0.000000553 0.000000212 27 6 -0.000000123 0.000000432 0.000000018 28 6 -0.000000180 0.000000619 0.000000162 29 6 -0.000000042 0.000000987 0.000000352 30 6 0.000000138 0.000001131 0.000000513 31 6 0.000000154 0.000000948 0.000000460 32 1 0.000000928 -0.000001027 0.000000271 33 1 0.000000882 0.000000207 0.000000777 34 1 -0.000000254 -0.000000034 -0.000000158 35 1 0.000000005 0.000000895 0.000000340 36 1 0.000000002 0.000000144 0.000000054 37 1 0.000000053 -0.000000553 -0.000000189 38 1 -0.000000053 -0.000001252 -0.000000539 39 1 -0.000000593 -0.000001307 -0.000000911 40 1 -0.000000495 -0.000000633 -0.000000555 41 1 -0.000000271 0.000000163 -0.000000132 42 1 -0.000000048 0.000001139 0.000000407 43 1 0.000000244 0.000001403 0.000000723 44 1 0.000000600 0.000000413 0.000000578 45 1 0.000000455 0.000000046 0.000000369 46 1 -0.000000698 0.000000545 -0.000000298 47 1 -0.000000691 0.000000965 -0.000000125 48 1 -0.000000579 0.000000971 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000051 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= -7.73D-12 DEPred=-1.25D-11 R= 6.19D-01 Trust test= 6.19D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00293 0.00324 0.00414 0.00691 Eigenvalues --- 0.00810 0.00959 0.01163 0.01340 0.01632 Eigenvalues --- 0.01805 0.01903 0.02049 0.02073 0.02079 Eigenvalues --- 0.02138 0.02148 0.02183 0.02186 0.02190 Eigenvalues --- 0.02194 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02302 0.02426 Eigenvalues --- 0.02495 0.02508 0.03251 0.04610 0.04689 Eigenvalues --- 0.04951 0.05133 0.05437 0.05551 0.05604 Eigenvalues --- 0.05796 0.05935 0.06651 0.06867 0.07264 Eigenvalues --- 0.07408 0.08563 0.08585 0.09756 0.12696 Eigenvalues --- 0.14939 0.15560 0.15748 0.15900 0.15958 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16013 0.16053 0.16141 0.16789 0.18375 Eigenvalues --- 0.18982 0.19637 0.20776 0.22018 0.22198 Eigenvalues --- 0.22539 0.22905 0.23277 0.23392 0.23959 Eigenvalues --- 0.24446 0.24647 0.24874 0.24969 0.25019 Eigenvalues --- 0.25174 0.25274 0.25777 0.25971 0.27390 Eigenvalues --- 0.27790 0.29430 0.29795 0.30618 0.31553 Eigenvalues --- 0.32775 0.33653 0.34454 0.34518 0.34558 Eigenvalues --- 0.34673 0.34771 0.34823 0.35285 0.35357 Eigenvalues --- 0.35419 0.35473 0.35477 0.35497 0.35514 Eigenvalues --- 0.35761 0.35856 0.35970 0.36507 0.36840 Eigenvalues --- 0.40297 0.40344 0.40968 0.41846 0.42436 Eigenvalues --- 0.43001 0.44410 0.45510 0.45976 0.46697 Eigenvalues --- 0.46884 0.46969 0.47517 0.47697 0.48048 Eigenvalues --- 0.48094 0.48721 0.49381 0.51837 0.52469 Eigenvalues --- 0.52970 0.54151 0.54889 0.56894 0.59578 Eigenvalues --- 0.63024 0.68364 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.11472998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77861802D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 0.00000 0.00000 0.00000 0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 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0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000026 0.000004 NO Predicted change in Energy=-1.186208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976632 6.695423 2 9 0 -1.994689 10.815157 2.800201 3 9 0 2.387077 9.360046 -0.035989 4 8 0 1.081034 8.426379 4.479690 5 7 0 1.111800 11.204134 5.090488 6 7 0 2.122538 10.931644 5.940622 7 7 0 2.691097 12.623266 4.552738 8 7 0 -0.489726 7.380863 6.490459 9 7 0 3.765533 4.212347 11.970364 10 6 0 3.042675 11.807430 5.578790 11 6 0 1.467789 12.209660 4.271996 12 6 0 -0.110349 10.433933 5.116217 13 6 0 -0.055247 9.193682 4.184281 14 6 0 -1.352902 8.342863 4.379060 15 6 0 -1.366160 7.118962 3.456169 16 6 0 -1.476037 7.894208 5.808496 17 6 0 -2.183962 7.277358 8.050534 18 6 0 -0.864695 7.031785 7.769193 19 6 0 2.980423 4.692414 11.260086 20 6 0 0.122872 6.437168 8.679380 21 6 0 -0.115382 6.360281 10.059255 22 6 0 0.815468 5.786633 10.908687 23 6 0 2.015172 5.282112 10.387269 24 6 0 2.268684 5.360133 9.011576 25 6 0 1.328049 5.933144 8.170867 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185424 9.289386 1.978349 28 6 0 1.299990 9.719851 0.665842 29 6 0 0.336209 10.505670 0.054437 30 6 0 -0.782280 10.869043 0.796882 31 6 0 -0.894949 10.438597 2.108466 32 1 0 4.000106 11.862396 6.079602 33 1 0 0.813048 12.606187 3.508457 34 1 0 0.897912 7.979764 5.329479 35 1 0 -2.211506 8.977338 4.142493 36 1 0 -2.733957 7.070010 8.957330 37 1 0 -1.029266 6.766963 10.479616 38 1 0 0.623749 5.734123 11.974934 39 1 0 3.197063 4.969491 8.608825 40 1 0 1.518897 5.987245 7.104934 41 1 0 1.958328 8.675355 2.423474 42 1 0 0.459790 10.823368 -0.974723 43 1 0 -1.569053 11.481933 0.371089 44 1 0 -0.941552 11.084403 4.839247 45 1 0 -0.251307 10.109637 6.148737 46 1 0 -0.485287 6.498877 3.638159 47 1 0 -2.260635 6.517198 3.635757 48 1 0 -1.365683 7.427309 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441387 3.879045 5.595333 2.844282 0.000000 6 N 5.931242 5.179514 6.185449 3.081461 1.348543 7 N 7.626790 5.319514 5.638922 4.495719 2.190271 8 N 2.553702 5.260922 7.401870 2.757460 4.375181 9 N 9.342804 12.683420 13.135883 9.004154 10.161696 10 C 7.211648 5.837824 6.159970 4.060487 2.081029 11 C 6.590644 4.012427 5.246344 3.808665 1.344522 12 C 4.083910 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595033 2.957312 5.049744 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333865 9.519655 4.973066 5.919754 18 C 2.540639 6.346785 8.770158 4.068364 5.337648 19 C 8.183164 11.567600 12.236835 7.970191 9.162869 20 C 3.979676 7.629915 9.467180 4.744727 6.048313 21 C 4.695248 8.721903 10.824733 6.068915 7.046810 22 C 6.069246 9.946385 11.620033 6.954912 7.955411 23 C 6.759228 10.210640 11.198757 6.757109 7.996393 24 C 6.292591 9.301334 9.893015 5.599140 7.132016 25 C 4.977815 7.982399 8.956432 4.461169 6.108914 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670761 29 C 7.835390 3.614981 2.350891 4.945814 5.143073 30 C 6.922489 2.342247 3.607710 4.796000 4.704772 31 C 5.602181 1.352672 4.066159 3.684594 3.674989 32 H 7.998997 6.912941 6.801770 4.784027 3.123134 33 H 6.771949 3.404820 5.057479 4.299523 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240282 35 H 2.843562 2.286119 6.225201 3.355306 4.111165 36 H 2.447719 7.244507 10.599483 6.036817 6.843486 37 H 4.419105 8.734605 11.356646 6.573138 7.301736 38 H 6.765908 10.809665 12.669606 7.977220 8.806521 39 H 7.118195 9.739929 9.729638 5.785967 7.456392 40 H 4.922001 7.361029 7.944955 3.610126 5.607107 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112028 43 H 7.364209 2.554670 4.507669 5.765411 5.434783 44 H 4.146794 2.310692 6.149886 3.359349 2.072127 45 H 3.494270 3.840551 6.765633 2.719230 2.043496 46 H 4.204410 4.648735 5.471391 2.622365 5.176812 47 H 3.462213 4.386495 6.569986 3.940045 5.954573 48 H 4.608839 3.468013 4.877594 3.358150 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442329 6.430799 0.000000 9 N 9.176392 11.265839 7.627323 0.000000 10 C 1.320824 1.357194 5.736156 9.952890 0.000000 11 C 2.201439 1.321502 5.663102 11.335850 2.085608 12 C 2.431695 3.599830 3.369527 10.035433 3.470162 13 C 3.293629 4.409105 2.965391 10.001756 4.286426 14 C 4.606403 5.891174 2.475586 10.044273 5.723956 15 C 5.734114 6.925399 3.169172 10.357326 6.776804 16 C 4.710967 6.426968 1.304380 8.888125 5.982042 17 C 6.029219 8.036137 2.305425 7.756020 7.344985 18 C 5.241768 7.365724 1.377540 6.858430 6.547685 19 C 8.243825 10.390892 6.482208 1.162479 9.105188 20 C 5.630255 7.867195 2.461140 5.389747 6.854095 21 C 6.547426 8.799036 3.730687 4.829850 7.727828 22 C 7.270573 9.521324 4.875022 3.508335 8.343755 23 C 7.190369 9.401657 5.085705 2.591206 8.170496 24 C 6.363478 8.533040 4.248317 3.508902 7.345116 25 C 5.530841 7.726997 2.867745 4.831009 6.645754 26 C 4.018064 4.363504 4.421554 11.335318 4.647512 27 C 4.390307 4.473174 5.177617 11.501027 4.770021 28 C 5.474334 5.047074 6.526876 12.814199 5.615335 29 C 6.166003 5.501311 7.202012 13.905232 6.287925 30 C 5.907618 5.408151 6.683548 13.778276 6.194957 31 C 4.902422 4.858700 5.358714 12.559590 5.424180 32 H 2.100209 2.150289 6.357007 9.658123 1.081901 33 H 3.230214 2.148926 6.155775 12.279152 3.145715 34 H 3.253736 5.037950 1.905806 8.155858 4.394677 35 H 5.082963 6.123447 3.320573 10.941009 6.138304 36 H 6.899151 8.925821 3.349426 7.712845 8.199217 37 H 6.919603 9.124980 4.072020 5.633692 8.124353 38 H 8.103920 10.335531 5.833613 3.490935 9.145869 39 H 6.619757 8.676872 4.888210 3.492330 7.480800 40 H 5.115377 7.205868 2.520777 5.645355 6.206897 41 H 4.181882 4.544966 4.920269 10.692404 4.576212 42 H 7.113259 6.226651 8.275347 14.906670 7.112538 43 H 6.704502 6.077639 7.445161 14.691761 6.963772 44 H 3.259602 3.955543 4.080057 10.965155 4.116279 45 H 2.520743 4.186081 2.760403 9.208929 3.749354 46 H 5.634847 6.959454 2.985555 9.629295 6.662829 47 H 6.634150 7.914832 3.468626 10.540052 7.738671 48 H 6.076897 6.932248 4.175803 11.318455 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379860 1.552341 0.000000 14 C 4.787471 2.541636 1.563887 0.000000 15 C 5.883200 3.914314 2.559903 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206957 4.782683 4.811615 3.912248 4.669271 18 C 6.669427 4.379718 4.263871 3.667461 4.342954 19 C 10.374509 8.959076 8.918728 8.913585 9.256459 20 C 7.386169 5.359539 5.275985 4.929740 5.473938 21 C 8.379381 6.405334 6.522814 6.142207 6.763194 22 C 9.258858 7.483799 7.588397 7.339766 7.878746 23 C 9.256733 7.670925 7.619978 7.537287 7.927646 24 C 8.367859 6.824739 6.587832 6.593388 6.867905 25 C 7.390221 5.626454 5.332681 5.231830 5.558175 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724050 3.582629 2.532698 3.619726 3.661320 28 C 4.385391 4.722796 3.806959 4.766751 4.653912 29 C 4.687415 5.081946 4.350881 5.121835 5.093096 30 C 4.351607 4.392888 3.848361 4.420316 4.634202 31 C 3.660609 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211542 6.628247 7.627541 33 H 1.081162 2.855913 3.585507 4.860578 5.904347 34 H 4.397164 2.661770 1.921871 2.470082 3.062074 35 H 4.899172 2.735813 2.167488 1.093491 2.153882 36 H 8.125455 5.740510 5.870900 4.948538 5.668866 37 H 8.625125 6.561793 6.816811 6.309119 7.040327 38 H 10.098526 8.346803 8.551249 8.271032 8.857024 39 H 8.615017 7.279932 6.928052 7.069139 7.210624 40 H 6.837148 5.136388 4.614042 4.607229 4.787257 41 H 4.018579 3.823988 2.724626 3.859937 3.813271 42 H 5.519595 6.129948 5.434746 6.172662 6.057187 43 H 4.996906 5.073693 4.697673 5.095519 5.347373 44 H 2.718988 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068714 4.220178 2.783012 2.168404 1.092503 47 H 6.834477 4.707049 3.511151 2.170146 1.092913 48 H 5.862982 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158061 3.762395 2.485252 3.716588 1.401812 26 C 3.860725 6.240623 5.749206 10.281017 6.755769 27 C 4.868256 7.229969 6.544739 10.512126 7.359890 28 C 6.122596 8.522756 7.897414 11.846391 8.739474 29 C 6.573672 8.983921 8.545613 12.897766 9.538756 30 C 5.869175 8.214644 7.958923 12.719564 9.088157 31 C 4.527891 6.852968 6.606899 11.479951 7.760432 32 H 6.768172 7.946688 7.060864 8.904258 7.157157 33 H 5.721261 7.616361 7.214059 11.287739 8.079083 34 H 2.423306 4.170787 3.155574 7.093350 3.768571 35 H 2.118879 4.261863 4.330361 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603770 2.939255 37 H 4.825935 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183339 5.881613 4.632053 2.674488 3.407301 40 H 3.779801 4.033574 2.685854 4.591070 2.151789 41 H 4.885021 7.125782 6.264781 9.746496 6.893093 42 H 7.638027 10.050815 9.622184 13.915198 10.609146 43 H 6.515045 8.776699 8.662094 13.614901 9.866102 44 H 3.376753 5.133181 5.001421 9.872517 6.121799 45 H 2.554183 3.920943 3.532039 8.118883 4.475622 46 H 2.763856 4.791721 4.182509 8.565525 5.078147 47 H 2.689340 4.480400 4.393034 9.430213 5.579037 48 H 3.434342 5.703700 5.399227 10.233804 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029962 9.070148 9.021934 7.912600 6.702602 27 C 8.693261 9.599848 9.351826 8.128884 7.044996 28 C 10.076021 10.982752 10.710329 9.465557 8.406268 29 C 10.839030 11.845410 11.699226 10.509108 9.368467 30 C 10.323044 11.429448 11.446181 10.350732 9.120978 31 C 8.969696 10.100009 10.178247 9.135223 7.873597 32 H 7.940287 8.389093 8.111479 7.339872 6.831494 33 H 9.098696 10.063286 10.119546 9.214580 8.156763 34 H 5.101007 5.995346 5.840105 4.722215 3.528052 35 H 6.800794 8.069978 8.397424 7.540838 6.166308 36 H 2.928291 4.248913 5.272147 5.287063 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036021 8.656751 7.381741 6.399179 42 H 11.916318 12.911648 12.736545 11.525849 10.407208 43 H 11.054639 12.213245 12.312932 11.263333 10.000940 44 H 7.088609 8.245702 8.555077 7.776967 6.541120 45 H 5.419253 6.517937 6.812274 6.091305 4.901680 46 H 6.433235 7.420232 7.299541 6.144485 4.914640 47 H 6.774073 7.930426 8.086463 7.124111 5.812658 48 H 7.825990 8.928260 8.927683 7.816093 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616945 5.600276 6.417938 7.181049 7.194797 33 H 3.148164 3.671657 4.080258 4.070602 3.593797 34 H 3.193329 3.609411 4.993905 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294815 8.306223 9.593913 10.024529 9.210570 37 H 8.335428 9.139967 10.509764 11.159158 10.518716 38 H 10.049562 10.624833 12.009950 12.843231 12.381162 39 H 8.134081 8.165255 9.447528 10.583540 10.567229 40 H 5.881365 6.107144 7.445950 8.457212 8.301740 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991346 4.929890 4.986182 4.051229 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321369 3.651462 4.732499 5.438042 5.221054 47 H 4.004024 4.723065 5.635196 5.956288 5.402157 48 H 2.662845 3.187464 3.923784 4.232162 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462097 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026045 4.972636 0.000000 35 H 2.829464 7.117589 4.766390 3.474560 0.000000 36 H 7.850877 8.751908 8.539362 5.213389 5.205143 37 H 9.141941 8.403461 9.278346 5.631057 6.814879 38 H 11.035656 9.149342 10.906068 7.019981 8.938917 39 H 9.429229 7.386067 9.487697 5.010184 8.078587 40 H 7.113782 6.459497 7.565928 2.740072 5.624288 41 H 3.368894 5.262448 4.235599 3.170677 4.520369 42 H 3.389605 7.960962 4.837576 6.929719 6.060491 43 H 2.135754 7.984197 4.096514 6.552613 4.572661 44 H 2.806493 5.154002 2.676835 3.641805 2.556946 45 H 4.104422 4.599071 3.786382 2.555044 3.024814 46 H 4.246078 7.405858 6.245136 2.639475 3.062180 47 H 4.424374 8.587224 6.821988 3.870945 2.512267 48 H 3.062525 7.870426 5.725297 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763457 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801653 10.082774 7.316177 5.416189 42 H 11.087534 12.242287 13.914773 11.558760 9.475793 43 H 9.723456 11.167122 13.133732 11.532045 9.223432 44 H 6.023843 7.103644 9.055037 8.290356 6.096571 45 H 4.826083 5.525867 7.338625 6.660660 4.587162 46 H 5.803128 6.868283 8.444917 6.372303 4.036961 47 H 5.371106 6.958237 8.858598 7.544088 5.157607 48 H 6.700433 8.105737 9.917369 8.081576 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986163 4.529483 0.000000 45 H 4.562591 7.194356 6.082833 1.772392 0.000000 46 H 3.490525 6.393205 6.056330 4.762126 4.404014 47 H 4.891515 6.870250 5.982052 4.903849 4.822664 48 H 3.550622 5.129057 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9591647337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000018 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 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3167 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2450 1406. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000045 0.000000531 0.000000289 2 9 0.000000350 0.000001053 0.000000641 3 9 -0.000000312 0.000000475 -0.000000060 4 8 -0.000000050 -0.000000036 -0.000000167 5 7 0.000000452 -0.000000282 0.000000523 6 7 0.000000595 -0.000000403 0.000000151 7 7 0.000001186 -0.000000437 0.000000652 8 7 -0.000000135 -0.000000150 -0.000000291 9 7 -0.000000488 -0.000002013 -0.000001157 10 6 0.000000884 -0.000000617 0.000000267 11 6 0.000000785 -0.000000203 0.000000609 12 6 0.000000493 0.000000256 0.000000344 13 6 -0.000000011 0.000000442 0.000000108 14 6 -0.000000200 0.000000503 0.000000083 15 6 -0.000000521 0.000000881 -0.000000048 16 6 -0.000000157 0.000000531 0.000000180 17 6 -0.000000176 0.000000142 0.000000002 18 6 -0.000000110 0.000000089 -0.000000121 19 6 -0.000000344 -0.000001742 -0.000000910 20 6 -0.000000185 -0.000000572 -0.000000401 21 6 -0.000000111 -0.000000693 -0.000000330 22 6 -0.000000180 -0.000001144 -0.000000546 23 6 -0.000000311 -0.000001332 -0.000000740 24 6 -0.000000429 -0.000001101 -0.000000748 25 6 -0.000000450 -0.000000728 -0.000000601 26 6 -0.000000010 0.000000554 0.000000246 27 6 -0.000000149 0.000000400 0.000000083 28 6 -0.000000201 0.000000650 0.000000111 29 6 0.000000007 0.000000976 0.000000358 30 6 0.000000136 0.000001118 0.000000566 31 6 0.000000096 0.000000919 0.000000473 32 1 0.000000866 -0.000001030 0.000000227 33 1 0.000000785 0.000000277 0.000000623 34 1 -0.000000080 -0.000000251 -0.000000021 35 1 -0.000000028 0.000000871 0.000000323 36 1 -0.000000045 0.000000107 0.000000018 37 1 0.000000042 -0.000000591 -0.000000180 38 1 -0.000000077 -0.000001263 -0.000000531 39 1 -0.000000572 -0.000001276 -0.000000933 40 1 -0.000000456 -0.000000567 -0.000000598 41 1 -0.000000255 0.000000132 -0.000000122 42 1 -0.000000053 0.000001136 0.000000408 43 1 0.000000245 0.000001402 0.000000719 44 1 0.000000566 0.000000456 0.000000607 45 1 0.000000475 0.000000012 0.000000334 46 1 -0.000000671 0.000000536 -0.000000283 47 1 -0.000000671 0.000000992 -0.000000109 48 1 -0.000000565 0.000000992 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000051 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= 7.73D-12 DEPred=-1.19D-11 R=-6.52D-01 Trust test=-6.52D-01 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00298 0.00323 0.00416 0.00697 Eigenvalues --- 0.00808 0.00954 0.01145 0.01351 0.01631 Eigenvalues --- 0.01806 0.01901 0.02048 0.02073 0.02079 Eigenvalues --- 0.02138 0.02148 0.02183 0.02186 0.02190 Eigenvalues --- 0.02194 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02301 0.02423 Eigenvalues --- 0.02495 0.02510 0.03247 0.04602 0.04689 Eigenvalues --- 0.04929 0.05125 0.05440 0.05553 0.05604 Eigenvalues --- 0.05762 0.05930 0.06656 0.06871 0.07259 Eigenvalues --- 0.07419 0.08561 0.08586 0.09754 0.12704 Eigenvalues --- 0.14993 0.15555 0.15748 0.15887 0.15956 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16014 0.16054 0.16146 0.16811 0.18321 Eigenvalues --- 0.18938 0.19594 0.20762 0.22014 0.22159 Eigenvalues --- 0.22488 0.22904 0.23277 0.23391 0.23965 Eigenvalues --- 0.24461 0.24659 0.24878 0.24966 0.25025 Eigenvalues --- 0.25184 0.25274 0.25780 0.25952 0.27461 Eigenvalues --- 0.27796 0.29443 0.29805 0.30650 0.31556 Eigenvalues --- 0.32780 0.33665 0.34450 0.34516 0.34556 Eigenvalues --- 0.34664 0.34768 0.34822 0.35292 0.35360 Eigenvalues --- 0.35419 0.35477 0.35478 0.35497 0.35517 Eigenvalues --- 0.35758 0.35865 0.35971 0.36509 0.36856 Eigenvalues --- 0.40282 0.40347 0.40967 0.41850 0.42433 Eigenvalues --- 0.43010 0.44424 0.45512 0.45970 0.46706 Eigenvalues --- 0.46881 0.46967 0.47529 0.47703 0.48067 Eigenvalues --- 0.48095 0.48776 0.49356 0.51782 0.52386 Eigenvalues --- 0.53052 0.54145 0.54892 0.56893 0.59570 Eigenvalues --- 0.63081 0.68340 1.26391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.82163758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76436682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.110577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976625 6.695423 2 9 0 -1.994689 10.815164 2.800202 3 9 0 2.387065 9.360030 -0.035993 4 8 0 1.081030 8.426381 4.479690 5 7 0 1.111809 11.204129 5.090490 6 7 0 2.122535 10.931640 5.940637 7 7 0 2.691125 12.623238 4.552737 8 7 0 -0.489729 7.380871 6.490462 9 7 0 3.765544 4.212367 11.970360 10 6 0 3.042685 11.807412 5.578803 11 6 0 1.467816 12.209640 4.271988 12 6 0 -0.110347 10.433939 5.116215 13 6 0 -0.055250 9.193686 4.184282 14 6 0 -1.352908 8.342870 4.379063 15 6 0 -1.366169 7.118970 3.456171 16 6 0 -1.476041 7.894215 5.808499 17 6 0 -2.183969 7.277349 8.050532 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980431 4.692429 11.260083 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115399 6.360246 10.059250 22 6 0 0.815453 5.786602 10.908681 23 6 0 2.015177 5.282123 10.387267 24 6 0 2.268704 5.360180 9.011579 25 6 0 1.328065 5.933187 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185416 9.289380 1.978348 28 6 0 1.299982 9.719841 0.665839 29 6 0 0.336203 10.505663 0.054434 30 6 0 -0.782284 10.869042 0.796881 31 6 0 -0.894952 10.438599 2.108466 32 1 0 4.000112 11.862375 6.079624 33 1 0 0.813087 12.606164 3.508437 34 1 0 0.897909 7.979766 5.329481 35 1 0 -2.211510 8.977347 4.142498 36 1 0 -2.733965 7.069995 8.957326 37 1 0 -1.029299 6.766895 10.479609 38 1 0 0.623721 5.734062 11.974924 39 1 0 3.197098 4.969571 8.608831 40 1 0 1.518927 5.987317 7.104942 41 1 0 1.958319 8.675346 2.423473 42 1 0 0.459783 10.823359 -0.974727 43 1 0 -1.569054 11.481935 0.371088 44 1 0 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6.333872 9.519654 4.973068 5.919764 18 C 2.540638 6.346787 8.770155 4.068364 5.337647 19 C 8.183165 11.567597 12.236826 7.970185 9.162852 20 C 3.979676 7.629916 9.467175 4.744726 6.048307 21 C 4.695247 8.721915 10.824739 6.068925 7.046830 22 C 6.069245 9.946395 11.620036 6.954918 7.955424 23 C 6.759229 10.210638 11.198749 6.757104 7.996379 24 C 6.292592 9.301321 9.892995 5.599122 7.131976 25 C 4.977815 7.982386 8.956414 4.461150 6.108874 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670766 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704779 31 C 5.602187 1.352672 4.066159 3.684594 3.674995 32 H 7.998999 6.912951 6.801796 4.784024 3.123135 33 H 6.771974 3.404832 5.057447 4.299502 2.134907 34 H 4.096823 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286119 6.225201 3.355306 4.111167 36 H 2.447719 7.244515 10.599481 6.036820 6.843498 37 H 4.419105 8.734630 11.356662 6.573158 7.301780 38 H 6.765907 10.809681 12.669615 7.977233 8.806549 39 H 7.118196 9.739907 9.729607 5.785938 7.456331 40 H 4.922003 7.361005 7.944924 3.610088 5.607040 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146817 2.310691 6.149883 3.359350 2.072128 45 H 3.494282 3.840547 6.765635 2.719232 2.043495 46 H 4.204402 4.648733 5.471382 2.622365 5.176808 47 H 3.462201 4.386494 6.569980 3.940044 5.954571 48 H 4.608832 3.468010 4.877588 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430787 0.000000 9 N 9.176365 11.265800 7.627323 0.000000 10 C 1.320824 1.357194 5.736143 9.952851 0.000000 11 C 2.201438 1.321502 5.663093 11.335823 2.085608 12 C 2.431695 3.599831 3.369527 10.035428 3.470162 13 C 3.293633 4.409100 2.965390 10.001751 4.286427 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734115 6.925392 3.169173 10.357328 6.776802 16 C 4.710962 6.426965 1.304380 8.888125 5.982036 17 C 6.029218 8.036146 2.305425 7.756022 7.344986 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243800 10.390857 6.482207 1.162479 9.105152 20 C 5.630242 7.867181 2.461140 5.389747 6.854078 21 C 6.547439 8.799052 3.730690 4.829850 7.727840 22 C 7.270580 9.521331 4.875023 3.508335 8.343759 23 C 7.190347 9.401628 5.085704 2.591206 8.170465 24 C 6.363427 8.532978 4.248314 3.508902 7.345052 25 C 5.530792 7.726940 2.867741 4.831009 6.645694 26 C 4.018076 4.363504 4.421552 11.335311 4.647521 27 C 4.390324 4.473170 5.177614 11.501019 4.770032 28 C 5.474353 5.047075 6.526873 12.814190 5.615352 29 C 6.166021 5.501319 7.202010 13.905224 6.287944 30 C 5.907632 5.408163 6.683546 13.778269 6.194973 31 C 4.902433 4.858709 5.358713 12.559584 5.424193 32 H 2.100209 2.150289 6.356991 9.658075 1.081901 33 H 3.230214 2.148926 6.155769 12.279128 3.145715 34 H 3.253733 5.037934 1.905804 8.155852 4.394667 35 H 5.082963 6.123451 3.320573 10.941008 6.138306 36 H 6.899152 8.925834 3.349426 7.712848 8.199220 37 H 6.919641 9.125027 4.072026 5.633691 8.124393 38 H 8.103942 10.335558 5.833616 3.490935 9.145891 39 H 6.619684 8.676780 4.888205 3.492330 7.480707 40 H 5.115299 7.205779 2.520769 5.645355 6.206807 41 H 4.181898 4.544955 4.920265 10.692395 4.576220 42 H 7.113278 6.226661 8.275345 14.906661 7.112559 43 H 6.704516 6.077655 7.445160 14.691755 6.963790 44 H 3.259600 3.955547 4.080062 10.965153 4.116279 45 H 2.520738 4.186082 2.760405 9.208927 3.749351 46 H 5.634848 6.959441 2.985557 9.629298 6.662824 47 H 6.634149 7.914827 3.468627 10.540056 7.738668 48 H 6.076901 6.932243 4.175804 11.318457 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965566 2.518998 1.503243 2.479218 17 C 7.206971 4.782696 4.811619 3.912248 4.669265 18 C 6.669426 4.379724 4.263872 3.667461 4.342952 19 C 10.374485 8.959071 8.918724 8.913584 9.256461 20 C 7.386162 5.359542 5.275984 4.929740 5.473938 21 C 8.379402 6.405357 6.522825 6.142210 6.763190 22 C 9.258871 7.483816 7.588405 7.339769 7.878743 23 C 9.256713 7.670923 7.619975 7.537286 7.927648 24 C 8.367810 6.824718 6.587816 6.593384 6.867911 25 C 7.390175 5.626431 5.332664 5.231825 5.558181 26 C 3.299742 2.514497 1.523586 2.534747 2.994840 27 C 3.724038 3.582629 2.532698 3.619724 3.661315 28 C 4.385382 4.722797 3.806958 4.766750 4.653906 29 C 4.687414 5.081946 4.350881 5.121834 5.093091 30 C 4.351612 4.392887 3.848361 4.420315 4.634197 31 C 3.660613 3.108405 2.562015 3.123686 3.613626 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860576 5.904336 34 H 4.397149 2.661771 1.921872 2.470083 3.062076 35 H 4.899177 2.735813 2.167488 1.093491 2.153882 36 H 8.125473 5.740525 5.870905 4.948537 5.668859 37 H 8.625174 6.561835 6.816834 6.309126 7.040320 38 H 10.098556 8.346831 8.551263 8.271036 8.857019 39 H 8.614942 7.279896 6.928026 7.069132 7.210633 40 H 6.837072 5.136343 4.614011 4.607221 4.787269 41 H 4.018562 3.823989 2.724626 3.859935 3.813266 42 H 5.519595 6.129948 5.434746 6.172660 6.057182 43 H 4.996915 5.073692 4.697673 5.095519 5.347369 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732535 4.175757 46 H 6.068701 4.220177 2.783010 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860724 6.240626 5.749206 10.281012 6.755767 27 C 4.868254 7.229969 6.544738 10.512119 7.359886 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573671 8.983922 8.545613 12.897759 9.538754 30 C 5.869175 8.214648 7.958924 12.719558 9.088156 31 C 4.527892 6.852972 6.606900 11.479946 7.760432 32 H 6.768165 7.946684 7.060850 8.904213 7.157134 33 H 5.721264 7.616380 7.214063 11.287719 8.079080 34 H 2.423307 4.170789 3.155574 7.093344 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183335 5.881617 4.632053 2.674489 3.407301 40 H 3.779796 4.033579 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638026 10.050816 9.622183 13.915190 10.609143 43 H 6.515046 8.776703 8.662096 13.614897 9.866102 44 H 3.376763 5.133202 5.001432 9.872516 6.121807 45 H 2.554185 3.920957 3.532046 8.118883 4.475628 46 H 2.763855 4.791715 4.182508 8.565528 5.078147 47 H 2.689339 4.480391 4.393031 9.430216 5.579036 48 H 3.434342 5.703695 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070155 9.021929 7.912584 6.702586 27 C 8.693269 9.599853 9.351820 8.128866 7.044978 28 C 10.076028 10.982757 10.710322 9.465539 8.406250 29 C 10.839039 11.845416 11.699220 10.509091 9.368451 30 C 10.323054 11.429456 11.446177 10.350717 9.120963 31 C 8.969707 10.100018 10.178244 9.135208 7.873582 32 H 7.940294 8.389091 8.111440 7.339799 6.831428 33 H 9.098721 10.063302 10.119531 9.214536 8.156722 34 H 5.101015 5.995352 5.840100 4.722198 3.528033 35 H 6.800798 8.069981 8.397423 7.540833 6.166303 36 H 2.928287 4.248912 5.272150 5.287070 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244094 9.036025 8.656744 7.381721 6.399159 42 H 11.916327 12.911653 12.736540 11.525832 10.407192 43 H 11.054650 12.213253 12.312929 11.263318 10.000926 44 H 7.088637 8.245724 8.555079 7.776950 6.541103 45 H 5.419280 6.517958 6.812275 6.091286 4.901660 46 H 6.433230 7.420228 7.299543 6.144493 4.914648 47 H 6.774063 7.930418 8.086465 7.124123 5.812671 48 H 7.825987 8.928258 8.927684 7.816098 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616957 5.600293 6.417961 7.181073 7.194817 33 H 3.148148 3.671629 4.080231 4.070584 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294818 8.306224 9.593913 10.024531 9.210574 37 H 8.335450 9.139985 10.509782 11.159178 10.518738 38 H 10.049575 10.624844 12.009961 12.843244 12.381176 39 H 8.134055 8.165226 9.447499 10.583512 10.567204 40 H 5.881335 6.107112 7.445920 8.457183 8.301714 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051225 45 H 3.459953 4.486552 5.711445 6.135349 5.431478 46 H 3.321364 3.651455 4.732491 5.438035 5.221049 47 H 4.004021 4.723060 5.635190 5.956283 5.402154 48 H 2.662842 3.187459 3.923778 4.232156 3.844606 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026035 4.972620 0.000000 35 H 2.829464 7.117590 4.766396 3.474562 0.000000 36 H 7.850882 8.751906 8.539388 5.213391 5.205144 37 H 9.141964 8.403496 9.278399 5.631075 6.814888 38 H 11.035671 9.149360 10.906102 7.019992 8.938923 39 H 9.429204 7.385963 9.487628 5.010158 8.078579 40 H 7.113755 6.459401 7.565858 2.740033 5.624279 41 H 3.368894 5.262463 4.235567 3.170676 4.520368 42 H 3.389605 7.960989 4.837558 6.929719 6.060491 43 H 2.135754 7.984218 4.096516 6.552614 4.572662 44 H 2.806490 5.154002 2.676844 3.641808 2.556951 45 H 4.104420 4.599068 3.786386 2.555048 3.024809 46 H 4.246073 7.405854 6.245118 2.639477 3.062180 47 H 4.424372 8.587221 6.821982 3.870947 2.512267 48 H 3.062521 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202800 8.801669 10.082784 7.316146 5.416154 42 H 11.087535 12.242306 13.914786 11.558732 9.475766 43 H 9.723462 11.167145 13.133747 11.532020 9.223408 44 H 6.023866 7.103691 9.055070 8.290325 6.096535 45 H 4.826099 5.525913 7.338657 6.660628 4.587120 46 H 5.803120 6.868275 8.444911 6.372315 4.036979 47 H 5.371095 6.958219 8.858585 7.544108 5.157632 48 H 6.700427 8.105733 9.917366 8.081583 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562594 7.194355 6.082831 1.772392 0.000000 46 H 3.490517 6.393197 6.056326 4.762127 4.404014 47 H 4.891510 6.870245 5.982049 4.903854 4.822663 48 H 3.550618 5.129051 4.541982 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595393373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000019 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3373 3328. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3457 3428. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000053 0.000000646 0.000000192 2 9 0.000000308 0.000001069 0.000000631 3 9 -0.000000323 0.000000493 -0.000000053 4 8 -0.000000145 0.000000028 -0.000000129 5 7 0.000000776 0.000000039 0.000000276 6 7 0.000000722 -0.000000615 0.000000454 7 7 0.000000713 -0.000000412 0.000000355 8 7 -0.000000230 0.000000184 0.000000002 9 7 -0.000000424 -0.000002062 -0.000001098 10 6 0.000000769 -0.000000839 0.000000372 11 6 0.000000818 0.000000054 0.000000556 12 6 0.000000452 0.000000035 0.000000387 13 6 0.000000129 0.000000335 0.000000193 14 6 -0.000000129 0.000000626 0.000000172 15 6 -0.000000561 0.000000730 -0.000000108 16 6 -0.000000143 0.000000284 -0.000000048 17 6 0.000000037 0.000000225 -0.000000014 18 6 -0.000000180 -0.000000354 -0.000000119 19 6 -0.000000412 -0.000001711 -0.000000967 20 6 -0.000000227 -0.000000487 -0.000000332 21 6 -0.000000088 -0.000000742 -0.000000408 22 6 -0.000000097 -0.000001093 -0.000000554 23 6 -0.000000386 -0.000001290 -0.000000754 24 6 -0.000000481 -0.000001147 -0.000000789 25 6 -0.000000329 -0.000000752 -0.000000524 26 6 0.000000047 0.000000554 0.000000218 27 6 -0.000000124 0.000000429 0.000000020 28 6 -0.000000178 0.000000617 0.000000162 29 6 -0.000000039 0.000000989 0.000000351 30 6 0.000000137 0.000001131 0.000000516 31 6 0.000000148 0.000000943 0.000000463 32 1 0.000000928 -0.000001028 0.000000268 33 1 0.000000876 0.000000210 0.000000768 34 1 -0.000000240 -0.000000047 -0.000000155 35 1 0.000000002 0.000000895 0.000000337 36 1 0.000000001 0.000000147 0.000000055 37 1 0.000000052 -0.000000552 -0.000000189 38 1 -0.000000053 -0.000001252 -0.000000539 39 1 -0.000000596 -0.000001303 -0.000000910 40 1 -0.000000494 -0.000000627 -0.000000560 41 1 -0.000000268 0.000000160 -0.000000134 42 1 -0.000000048 0.000001139 0.000000407 43 1 0.000000245 0.000001403 0.000000724 44 1 0.000000596 0.000000417 0.000000575 45 1 0.000000458 0.000000045 0.000000368 46 1 -0.000000697 0.000000544 -0.000000296 47 1 -0.000000692 0.000000967 -0.000000122 48 1 -0.000000578 0.000000975 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000047 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= 4.55D-12 DEPred=-1.11D-11 R=-4.09D-01 Trust test=-4.09D-01 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00293 0.00323 0.00414 0.00683 Eigenvalues --- 0.00808 0.00958 0.01157 0.01343 0.01632 Eigenvalues --- 0.01805 0.01905 0.02049 0.02073 0.02079 Eigenvalues --- 0.02138 0.02149 0.02183 0.02187 0.02191 Eigenvalues --- 0.02194 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02301 0.02425 Eigenvalues --- 0.02496 0.02509 0.03250 0.04615 0.04687 Eigenvalues --- 0.04952 0.05134 0.05441 0.05552 0.05602 Eigenvalues --- 0.05795 0.05938 0.06661 0.06869 0.07268 Eigenvalues --- 0.07416 0.08568 0.08583 0.09764 0.12699 Eigenvalues --- 0.14947 0.15560 0.15752 0.15898 0.15958 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16014 0.16055 0.16147 0.16798 0.18380 Eigenvalues --- 0.18981 0.19610 0.20768 0.22019 0.22193 Eigenvalues --- 0.22526 0.22904 0.23281 0.23398 0.23963 Eigenvalues --- 0.24451 0.24655 0.24880 0.24965 0.25024 Eigenvalues --- 0.25188 0.25262 0.25781 0.25983 0.27443 Eigenvalues --- 0.27791 0.29438 0.29798 0.30628 0.31544 Eigenvalues --- 0.32775 0.33670 0.34454 0.34516 0.34557 Eigenvalues --- 0.34674 0.34778 0.34829 0.35294 0.35360 Eigenvalues --- 0.35419 0.35477 0.35478 0.35499 0.35519 Eigenvalues --- 0.35757 0.35861 0.35971 0.36519 0.36869 Eigenvalues --- 0.40283 0.40348 0.40968 0.41854 0.42437 Eigenvalues --- 0.43001 0.44431 0.45511 0.45978 0.46701 Eigenvalues --- 0.46888 0.46969 0.47531 0.47710 0.48079 Eigenvalues --- 0.48096 0.48752 0.49369 0.51814 0.52447 Eigenvalues --- 0.52981 0.54119 0.54895 0.56851 0.59581 Eigenvalues --- 0.62987 0.68372 1.26388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.38583989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77904607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 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0.00000 3.13965 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13301 D99 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000023 0.000004 NO Predicted change in Energy=-1.003889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976631 6.695423 2 9 0 -1.994689 10.815157 2.800201 3 9 0 2.387076 9.360045 -0.035989 4 8 0 1.081034 8.426379 4.479689 5 7 0 1.111801 11.204133 5.090489 6 7 0 2.122537 10.931643 5.940624 7 7 0 2.691099 12.623263 4.552739 8 7 0 -0.489726 7.380863 6.490459 9 7 0 3.765534 4.212350 11.970363 10 6 0 3.042675 11.807428 5.578791 11 6 0 1.467791 12.209658 4.271996 12 6 0 -0.110349 10.433934 5.116217 13 6 0 -0.055247 9.193682 4.184281 14 6 0 -1.352903 8.342863 4.379060 15 6 0 -1.366160 7.118963 3.456168 16 6 0 -1.476038 7.894208 5.808496 17 6 0 -2.183963 7.277357 8.050534 18 6 0 -0.864695 7.031785 7.769193 19 6 0 2.980424 4.692416 11.260085 20 6 0 0.122872 6.437168 8.679380 21 6 0 -0.115382 6.360280 10.059255 22 6 0 0.815468 5.786633 10.908687 23 6 0 2.015173 5.282114 10.387269 24 6 0 2.268684 5.360135 9.011575 25 6 0 1.328049 5.933145 8.170867 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185423 9.289386 1.978349 28 6 0 1.299989 9.719851 0.665842 29 6 0 0.336209 10.505670 0.054437 30 6 0 -0.782281 10.869044 0.796883 31 6 0 -0.894949 10.438597 2.108466 32 1 0 4.000106 11.862394 6.079605 33 1 0 0.813051 12.606185 3.508456 34 1 0 0.897912 7.979764 5.329479 35 1 0 -2.211506 8.977338 4.142493 36 1 0 -2.733957 7.070009 8.957330 37 1 0 -1.029267 6.766961 10.479615 38 1 0 0.623748 5.734122 11.974933 39 1 0 3.197064 4.969494 8.608825 40 1 0 1.518898 5.987247 7.104934 41 1 0 1.958328 8.675354 2.423474 42 1 0 0.459790 10.823368 -0.974723 43 1 0 -1.569053 11.481934 0.371089 44 1 0 -0.941551 11.084404 4.839246 45 1 0 -0.251307 10.109637 6.148737 46 1 0 -0.485287 6.498878 3.638158 47 1 0 -2.260635 6.517198 3.635756 48 1 0 -1.365684 7.427310 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441388 3.879046 5.595334 2.844282 0.000000 6 N 5.931242 5.179515 6.185451 3.081462 1.348543 7 N 7.626791 5.319515 5.638922 4.495718 2.190271 8 N 2.553702 5.260922 7.401870 2.757460 4.375180 9 N 9.342804 12.683419 13.135882 9.004153 10.161693 10 C 7.211648 5.837825 6.159971 4.060487 2.081029 11 C 6.590645 4.012428 5.246343 3.808663 1.344522 12 C 4.083911 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595033 2.957312 5.049744 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333865 9.519655 4.973066 5.919754 18 C 2.540639 6.346784 8.770158 4.068364 5.337647 19 C 8.183164 11.567599 12.236834 7.970190 9.162867 20 C 3.979676 7.629915 9.467179 4.744727 6.048312 21 C 4.695248 8.721903 10.824732 6.068915 7.046809 22 C 6.069246 9.946385 11.620032 6.954911 7.955410 23 C 6.759228 10.210640 11.198756 6.757108 7.996391 24 C 6.292591 9.301333 9.893014 5.599139 7.132014 25 C 4.977814 7.982398 8.956431 4.461168 6.108912 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654735 28 C 7.588177 4.075548 1.343050 4.033168 4.670761 29 C 7.835390 3.614981 2.350891 4.945814 5.143074 30 C 6.922489 2.342247 3.607710 4.796000 4.704772 31 C 5.602182 1.352672 4.066159 3.684594 3.674990 32 H 7.998997 6.912942 6.801772 4.784026 3.123134 33 H 6.771951 3.404821 5.057476 4.299521 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240281 35 H 2.843563 2.286119 6.225201 3.355306 4.111165 36 H 2.447719 7.244508 10.599482 6.036817 6.843486 37 H 4.419105 8.734606 11.356646 6.573138 7.301736 38 H 6.765908 10.809665 12.669605 7.977220 8.806520 39 H 7.118195 9.739928 9.729637 5.785966 7.456389 40 H 4.922001 7.361029 7.944953 3.610125 5.607105 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364209 2.554670 4.507669 5.765411 5.434784 44 H 4.146795 2.310692 6.149886 3.359349 2.072127 45 H 3.494270 3.840551 6.765633 2.719230 2.043495 46 H 4.204409 4.648735 5.471390 2.622365 5.176812 47 H 3.462213 4.386495 6.569986 3.940045 5.954572 48 H 4.608839 3.468013 4.877593 3.358150 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442328 6.430798 0.000000 9 N 9.176388 11.265835 7.627323 0.000000 10 C 1.320824 1.357194 5.736155 9.952886 0.000000 11 C 2.201439 1.321502 5.663101 11.335846 2.085608 12 C 2.431695 3.599830 3.369526 10.035432 3.470162 13 C 3.293629 4.409104 2.965391 10.001756 4.286426 14 C 4.606403 5.891174 2.475586 10.044273 5.723956 15 C 5.734114 6.925398 3.169172 10.357326 6.776803 16 C 4.710967 6.426967 1.304380 8.888125 5.982041 17 C 6.029218 8.036137 2.305425 7.756020 7.344984 18 C 5.241766 7.365723 1.377540 6.858430 6.547684 19 C 8.243822 10.390888 6.482208 1.162479 9.105184 20 C 5.630253 7.867193 2.461140 5.389747 6.854093 21 C 6.547424 8.799034 3.730687 4.829850 7.727826 22 C 7.270571 9.521322 4.875021 3.508335 8.343753 23 C 7.190366 9.401654 5.085705 2.591206 8.170492 24 C 6.363475 8.533035 4.248317 3.508902 7.345111 25 C 5.530839 7.726994 2.867745 4.831009 6.645750 26 C 4.018065 4.363503 4.421554 11.335317 4.647513 27 C 4.390309 4.473173 5.177617 11.501026 4.770022 28 C 5.474335 5.047074 6.526876 12.814198 5.615336 29 C 6.166005 5.501311 7.202012 13.905231 6.287927 30 C 5.907619 5.408152 6.683548 13.778275 6.194958 31 C 4.902423 4.858701 5.358713 12.559589 5.424181 32 H 2.100209 2.150289 6.357005 9.658118 1.081901 33 H 3.230214 2.148926 6.155774 12.279149 3.145715 34 H 3.253736 5.037949 1.905806 8.155857 4.394676 35 H 5.082963 6.123447 3.320573 10.941009 6.138305 36 H 6.899150 8.925821 3.349426 7.712845 8.199216 37 H 6.919602 9.124980 4.072020 5.633692 8.124352 38 H 8.103918 10.335530 5.833613 3.490935 9.145867 39 H 6.619753 8.676867 4.888210 3.492330 7.480795 40 H 5.115374 7.205863 2.520777 5.645355 6.206893 41 H 4.181883 4.544965 4.920268 10.692403 4.576213 42 H 7.113260 6.226652 8.275347 14.906669 7.112540 43 H 6.704503 6.077640 7.445161 14.691760 6.963773 44 H 3.259602 3.955543 4.080057 10.965154 4.116279 45 H 2.520742 4.186081 2.760403 9.208928 3.749354 46 H 5.634847 6.959453 2.985555 9.629295 6.662828 47 H 6.634150 7.914832 3.468626 10.540053 7.738671 48 H 6.076897 6.932247 4.175803 11.318455 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541636 1.563887 0.000000 15 C 5.883199 3.914314 2.559903 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206958 4.782684 4.811615 3.912248 4.669270 18 C 6.669426 4.379718 4.263871 3.667461 4.342954 19 C 10.374506 8.959075 8.918727 8.913585 9.256459 20 C 7.386168 5.359539 5.275984 4.929740 5.473938 21 C 8.379380 6.405334 6.522814 6.142207 6.763194 22 C 9.258857 7.483799 7.588396 7.339766 7.878746 23 C 9.256730 7.670924 7.619978 7.537287 7.927647 24 C 8.367856 6.824738 6.587831 6.593388 6.867905 25 C 7.390218 5.626453 5.332680 5.231830 5.558175 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724049 3.582629 2.532698 3.619726 3.661320 28 C 4.385390 4.722796 3.806959 4.766751 4.653911 29 C 4.687415 5.081946 4.350881 5.121835 5.093096 30 C 4.351607 4.392888 3.848361 4.420316 4.634201 31 C 3.660610 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211542 6.628247 7.627540 33 H 1.081162 2.855913 3.585506 4.860578 5.904346 34 H 4.397163 2.661770 1.921871 2.470082 3.062074 35 H 4.899172 2.735813 2.167488 1.093491 2.153882 36 H 8.125456 5.740510 5.870900 4.948538 5.668866 37 H 8.625125 6.561794 6.816811 6.309119 7.040327 38 H 10.098525 8.346803 8.551249 8.271032 8.857024 39 H 8.615013 7.279931 6.928050 7.069139 7.210624 40 H 6.837145 5.136386 4.614041 4.607229 4.787258 41 H 4.018577 3.823988 2.724626 3.859937 3.813270 42 H 5.519595 6.129948 5.434746 6.172662 6.057187 43 H 4.996907 5.073693 4.697673 5.095519 5.347373 44 H 2.718989 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068713 4.220178 2.783012 2.168404 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860725 6.240623 5.749205 10.281017 6.755768 27 C 4.868256 7.229969 6.544739 10.512125 7.359889 28 C 6.122596 8.522756 7.897414 11.846390 8.739474 29 C 6.573672 8.983921 8.545613 12.897765 9.538756 30 C 5.869175 8.214644 7.958923 12.719563 9.088156 31 C 4.527891 6.852968 6.606899 11.479950 7.760432 32 H 6.768172 7.946687 7.060863 8.904253 7.157154 33 H 5.721261 7.616362 7.214058 11.287737 8.079082 34 H 2.423306 4.170787 3.155574 7.093349 3.768570 35 H 2.118879 4.261863 4.330361 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603770 2.939255 37 H 4.825935 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183339 5.881613 4.632053 2.674488 3.407301 40 H 3.779801 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746495 6.893093 42 H 7.638027 10.050815 9.622184 13.915197 10.609146 43 H 6.515045 8.776699 8.662094 13.614901 9.866102 44 H 3.376754 5.133182 5.001421 9.872516 6.121799 45 H 2.554184 3.920944 3.532039 8.118883 4.475622 46 H 2.763856 4.791721 4.182509 8.565526 5.078147 47 H 2.689340 4.480400 4.393034 9.430213 5.579037 48 H 3.434342 5.703700 5.399227 10.233804 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029962 9.070147 9.021933 7.912599 6.702602 27 C 8.693261 9.599847 9.351825 8.128883 7.044996 28 C 10.076021 10.982751 10.710328 9.465556 8.406267 29 C 10.839030 11.845410 11.699225 10.509107 9.368466 30 C 10.323044 11.429448 11.446180 10.350732 9.120977 31 C 8.969695 10.100009 10.178247 9.135222 7.873597 32 H 7.940284 8.389089 8.111474 7.339867 6.831490 33 H 9.098696 10.063285 10.119544 9.214577 8.156761 34 H 5.101006 5.995346 5.840104 4.722214 3.528051 35 H 6.800794 8.069978 8.397424 7.540837 6.166308 36 H 2.928291 4.248913 5.272147 5.287063 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036021 8.656751 7.381740 6.399178 42 H 11.916318 12.911647 12.736545 11.525848 10.407207 43 H 11.054639 12.213245 12.312932 11.263332 10.000939 44 H 7.088610 8.245702 8.555077 7.776966 6.541120 45 H 5.419253 6.517936 6.812273 6.091304 4.901679 46 H 6.433235 7.420232 7.299541 6.144486 4.914640 47 H 6.774073 7.930426 8.086463 7.124111 5.812659 48 H 7.825990 8.928260 8.927683 7.816093 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616946 5.600278 6.417940 7.181051 7.194798 33 H 3.148162 3.671654 4.080256 4.070600 3.593796 34 H 3.193329 3.609411 4.993905 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294815 8.306223 9.593912 10.024530 9.210570 37 H 8.335429 9.139967 10.509764 11.159158 10.518716 38 H 10.049561 10.624833 12.009949 12.843231 12.381161 39 H 8.134080 8.165254 9.447527 10.583539 10.567228 40 H 5.881364 6.107143 7.445949 8.457211 8.301740 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991346 4.929890 4.986182 4.051229 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651462 4.732499 5.438042 5.221054 47 H 4.004023 4.723065 5.635195 5.956288 5.402157 48 H 2.662845 3.187463 3.923783 4.232162 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462098 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026044 4.972635 0.000000 35 H 2.829464 7.117589 4.766390 3.474560 0.000000 36 H 7.850877 8.751907 8.539364 5.213389 5.205143 37 H 9.141941 8.403459 9.278347 5.631057 6.814879 38 H 11.035656 9.149339 10.906068 7.019981 8.938917 39 H 9.429228 7.386062 9.487694 5.010183 8.078587 40 H 7.113781 6.459493 7.565925 2.740071 5.624288 41 H 3.368894 5.262449 4.235596 3.170677 4.520368 42 H 3.389605 7.960964 4.837574 6.929719 6.060491 43 H 2.135754 7.984199 4.096514 6.552613 4.572661 44 H 2.806493 5.154002 2.676836 3.641805 2.556947 45 H 4.104422 4.599071 3.786382 2.555044 3.024813 46 H 4.246077 7.405857 6.245134 2.639475 3.062180 47 H 4.424374 8.587223 6.821987 3.870945 2.512267 48 H 3.062525 7.870426 5.725295 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763457 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801653 10.082773 7.316176 5.416187 42 H 11.087534 12.242287 13.914773 11.558759 9.475792 43 H 9.723457 11.167123 13.133732 11.532044 9.223432 44 H 6.023844 7.103644 9.055038 8.290355 6.096570 45 H 4.826084 5.525868 7.338625 6.660659 4.587161 46 H 5.803128 6.868283 8.444917 6.372303 4.036962 47 H 5.371106 6.958236 8.858598 7.544089 5.157608 48 H 6.700433 8.105737 9.917369 8.081576 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986162 4.529483 0.000000 45 H 4.562591 7.194356 6.082833 1.772392 0.000000 46 H 3.490524 6.393204 6.056330 4.762126 4.404014 47 H 4.891515 6.870250 5.982052 4.903850 4.822664 48 H 3.550621 5.129057 4.541986 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592286794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000019 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2841 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2855 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000036 0.000000539 0.000000284 2 9 0.000000340 0.000001055 0.000000641 3 9 -0.000000313 0.000000476 -0.000000058 4 8 -0.000000062 -0.000000042 -0.000000144 5 7 0.000000471 -0.000000268 0.000000515 6 7 0.000000600 -0.000000422 0.000000157 7 7 0.000001164 -0.000000434 0.000000639 8 7 -0.000000145 -0.000000136 -0.000000284 9 7 -0.000000486 -0.000002015 -0.000001155 10 6 0.000000876 -0.000000621 0.000000272 11 6 0.000000789 -0.000000189 0.000000602 12 6 0.000000484 0.000000249 0.000000355 13 6 -0.000000004 0.000000420 0.000000120 14 6 -0.000000196 0.000000517 0.000000089 15 6 -0.000000527 0.000000867 -0.000000057 16 6 -0.000000132 0.000000526 0.000000172 17 6 -0.000000170 0.000000141 0.000000009 18 6 -0.000000117 0.000000076 -0.000000128 19 6 -0.000000345 -0.000001743 -0.000000910 20 6 -0.000000186 -0.000000569 -0.000000395 21 6 -0.000000111 -0.000000697 -0.000000326 22 6 -0.000000186 -0.000001137 -0.000000543 23 6 -0.000000310 -0.000001333 -0.000000738 24 6 -0.000000427 -0.000001103 -0.000000755 25 6 -0.000000443 -0.000000728 -0.000000604 26 6 -0.000000007 0.000000556 0.000000242 27 6 -0.000000151 0.000000404 0.000000082 28 6 -0.000000197 0.000000650 0.000000110 29 6 -0.000000000 0.000000975 0.000000359 30 6 0.000000137 0.000001120 0.000000560 31 6 0.000000114 0.000000917 0.000000471 32 1 0.000000867 -0.000001030 0.000000230 33 1 0.000000791 0.000000272 0.000000631 34 1 -0.000000087 -0.000000222 -0.000000052 35 1 -0.000000027 0.000000871 0.000000325 36 1 -0.000000044 0.000000109 0.000000018 37 1 0.000000043 -0.000000591 -0.000000181 38 1 -0.000000077 -0.000001263 -0.000000531 39 1 -0.000000571 -0.000001279 -0.000000934 40 1 -0.000000458 -0.000000571 -0.000000593 41 1 -0.000000255 0.000000134 -0.000000123 42 1 -0.000000053 0.000001136 0.000000408 43 1 0.000000244 0.000001403 0.000000719 44 1 0.000000570 0.000000452 0.000000605 45 1 0.000000472 0.000000012 0.000000334 46 1 -0.000000673 0.000000536 -0.000000284 47 1 -0.000000671 0.000000991 -0.000000109 48 1 -0.000000566 0.000000988 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000598 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 0.000000045 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 DE= 4.09D-12 DEPred=-1.00D-11 R=-4.08D-01 Trust test=-4.08D-01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00298 0.00323 0.00416 0.00690 Eigenvalues --- 0.00806 0.00954 0.01140 0.01352 0.01631 Eigenvalues --- 0.01806 0.01903 0.02047 0.02073 0.02079 Eigenvalues --- 0.02138 0.02148 0.02183 0.02187 0.02191 Eigenvalues --- 0.02194 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02300 0.02423 Eigenvalues --- 0.02495 0.02510 0.03246 0.04608 0.04686 Eigenvalues --- 0.04932 0.05126 0.05444 0.05553 0.05602 Eigenvalues --- 0.05764 0.05933 0.06666 0.06872 0.07263 Eigenvalues --- 0.07425 0.08564 0.08583 0.09761 0.12706 Eigenvalues --- 0.14995 0.15557 0.15751 0.15885 0.15957 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16015 0.16056 0.16151 0.16818 0.18328 Eigenvalues --- 0.18944 0.19569 0.20757 0.22015 0.22156 Eigenvalues --- 0.22478 0.22904 0.23281 0.23395 0.23967 Eigenvalues --- 0.24465 0.24664 0.24884 0.24962 0.25030 Eigenvalues --- 0.25195 0.25259 0.25785 0.25963 0.27503 Eigenvalues --- 0.27797 0.29449 0.29807 0.30656 0.31544 Eigenvalues --- 0.32783 0.33679 0.34450 0.34515 0.34555 Eigenvalues --- 0.34665 0.34776 0.34827 0.35300 0.35364 Eigenvalues --- 0.35419 0.35479 0.35481 0.35499 0.35523 Eigenvalues --- 0.35754 0.35870 0.35972 0.36522 0.36876 Eigenvalues --- 0.40273 0.40350 0.40968 0.41859 0.42434 Eigenvalues --- 0.43009 0.44442 0.45513 0.45967 0.46709 Eigenvalues --- 0.46885 0.46966 0.47541 0.47715 0.48097 Eigenvalues --- 0.48101 0.48803 0.49345 0.51757 0.52375 Eigenvalues --- 0.53046 0.54114 0.54887 0.56842 0.59575 Eigenvalues --- 0.63037 0.68345 1.26377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.06890497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76424746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 -0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D12 -3.10851 0.00000 0.00000 0.00000 0.00000 -3.10851 D13 0.04391 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56072 -0.00000 0.00000 -0.00001 -0.00001 -1.56073 D15 2.57690 -0.00000 0.00000 -0.00001 -0.00001 2.57689 D16 0.53678 -0.00000 0.00000 -0.00001 -0.00001 0.53677 D17 1.54088 -0.00000 0.00000 -0.00001 -0.00001 1.54087 D18 -0.60469 -0.00000 0.00000 -0.00001 -0.00001 -0.60470 D19 -2.64481 -0.00000 0.00000 -0.00001 -0.00001 -2.64482 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13490 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 0.00255 -0.00000 0.00000 0.00000 0.00000 0.00255 D25 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D26 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01364 0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 D30 0.92757 -0.00000 0.00000 -0.00001 -0.00001 0.92757 D31 3.04372 -0.00000 0.00000 -0.00001 -0.00001 3.04372 D32 -1.12588 -0.00000 0.00000 -0.00001 -0.00001 -1.12588 D33 3.05590 -0.00000 0.00000 -0.00001 -0.00001 3.05589 D34 -1.11113 -0.00000 0.00000 -0.00001 -0.00001 -1.11114 D35 1.00245 -0.00000 0.00000 -0.00001 -0.00001 1.00244 D36 -1.13896 -0.00000 0.00000 -0.00001 -0.00001 -1.13896 D37 0.97719 0.00000 0.00000 -0.00000 -0.00000 0.97719 D38 3.09078 -0.00000 0.00000 -0.00001 -0.00001 3.09077 D39 -1.05430 0.00000 0.00000 -0.00000 -0.00000 -1.05430 D40 1.07400 -0.00000 0.00000 -0.00000 -0.00000 1.07400 D41 3.13838 0.00000 0.00000 -0.00000 -0.00000 3.13838 D42 3.11854 -0.00000 0.00000 -0.00000 -0.00000 3.11854 D43 -1.03634 -0.00000 0.00000 -0.00000 -0.00000 -1.03635 D44 1.02803 0.00000 0.00000 -0.00000 -0.00000 1.02803 D45 1.01235 -0.00000 0.00000 -0.00000 -0.00000 1.01235 D46 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D47 -1.07815 -0.00000 0.00000 -0.00000 -0.00000 -1.07815 D48 -0.01189 -0.00000 0.00000 0.00000 0.00000 -0.01188 D49 -3.13819 -0.00000 0.00000 0.00000 0.00000 -3.13819 D50 2.06933 -0.00000 0.00000 0.00000 0.00000 2.06933 D51 -1.05697 -0.00000 0.00000 0.00000 0.00000 -1.05697 D52 -2.11151 0.00000 0.00000 0.00000 0.00000 -2.11150 D53 1.04537 0.00000 0.00000 0.00000 0.00000 1.04537 D54 1.00730 -0.00000 0.00000 -0.00000 -0.00000 1.00730 D55 3.10228 -0.00000 0.00000 -0.00000 -0.00000 3.10228 D56 -1.09027 -0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13037 0.00000 0.00000 -0.00000 -0.00000 -1.13037 D58 0.96461 0.00000 0.00000 -0.00000 -0.00000 0.96461 D59 3.05524 0.00000 0.00000 -0.00000 -0.00000 3.05524 D60 3.08698 -0.00000 0.00000 -0.00000 -0.00000 3.08698 D61 -1.10123 -0.00000 0.00000 -0.00000 -0.00000 -1.10123 D62 0.98941 0.00000 0.00000 -0.00000 -0.00000 0.98941 D63 2.36323 0.00000 0.00000 0.00001 0.00001 2.36324 D64 -0.80572 0.00000 0.00000 0.00000 0.00000 -0.80571 D65 -1.77097 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000022 0.000004 NO Predicted change in Energy=-9.295795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976627 6.695424 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387066 9.360031 -0.035993 4 8 0 1.081030 8.426381 4.479690 5 7 0 1.111808 11.204130 5.090490 6 7 0 2.122534 10.931641 5.940637 7 7 0 2.691124 12.623239 4.552737 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765543 4.212365 11.970360 10 6 0 3.042684 11.807413 5.578802 11 6 0 1.467815 12.209641 4.271988 12 6 0 -0.110347 10.433939 5.116215 13 6 0 -0.055250 9.193686 4.184282 14 6 0 -1.352907 8.342870 4.379063 15 6 0 -1.366168 7.118970 3.456171 16 6 0 -1.476041 7.894215 5.808499 17 6 0 -2.183968 7.277350 8.050533 18 6 0 -0.864698 7.031786 7.769194 19 6 0 2.980431 4.692428 11.260083 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115398 6.360248 10.059250 22 6 0 0.815454 5.786603 10.908681 23 6 0 2.015177 5.282122 10.387267 24 6 0 2.268703 5.360178 9.011578 25 6 0 1.328065 5.933185 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289380 1.978348 28 6 0 1.299982 9.719842 0.665839 29 6 0 0.336203 10.505663 0.054434 30 6 0 -0.782284 10.869042 0.796881 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000111 11.862376 6.079624 33 1 0 0.813086 12.606165 3.508437 34 1 0 0.897909 7.979767 5.329481 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733964 7.069997 8.957327 37 1 0 -1.029297 6.766898 10.479609 38 1 0 0.623723 5.734064 11.974924 39 1 0 3.197096 4.969567 8.608830 40 1 0 1.518926 5.987313 7.104941 41 1 0 1.958320 8.675347 2.423473 42 1 0 0.459783 10.823359 -0.974727 43 1 0 -1.569055 11.481934 0.371088 44 1 0 -0.941545 11.084415 4.839242 45 1 0 -0.251311 10.109646 6.148735 46 1 0 -0.485296 6.498884 3.638160 47 1 0 -2.260644 6.517206 3.635761 48 1 0 -1.365694 7.427317 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441399 3.879051 5.595338 2.844277 0.000000 6 N 5.931244 5.179520 6.185470 3.081464 1.348543 7 N 7.626802 5.319526 5.638920 4.495704 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683416 13.135874 9.004148 10.161678 10 C 7.211653 5.837834 6.159987 4.060482 2.081029 11 C 6.590661 4.012438 5.246332 3.808648 1.344522 12 C 4.083924 3.009982 5.825427 2.419677 1.444825 13 C 4.031223 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002819 5.874924 2.437448 3.842884 15 C 3.712542 3.806203 5.595028 2.957312 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262398 17 C 1.713046 6.333872 9.519654 4.973068 5.919763 18 C 2.540638 6.346787 8.770155 4.068364 5.337647 19 C 8.183165 11.567597 12.236826 7.970185 9.162854 20 C 3.979676 7.629916 9.467175 4.744726 6.048308 21 C 4.695247 8.721915 10.824738 6.068924 7.046830 22 C 6.069245 9.946395 11.620036 6.954918 7.955424 23 C 6.759229 10.210639 11.198749 6.757104 7.996381 24 C 6.292592 9.301322 9.892996 5.599123 7.131978 25 C 4.977815 7.982386 8.956415 4.461151 6.108876 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704779 31 C 5.602187 1.352672 4.066159 3.684594 3.674995 32 H 7.998998 6.912951 6.801795 4.784024 3.123134 33 H 6.771972 3.404832 5.057448 4.299502 2.134907 34 H 4.096823 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286119 6.225201 3.355306 4.111167 36 H 2.447719 7.244515 10.599481 6.036819 6.843497 37 H 4.419105 8.734629 11.356662 6.573157 7.301779 38 H 6.765907 10.809680 12.669615 7.977232 8.806548 39 H 7.118196 9.739908 9.729609 5.785940 7.456334 40 H 4.922003 7.361006 7.944925 3.610090 5.607043 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364214 2.554670 4.507669 5.765411 5.434791 44 H 4.146815 2.310691 6.149883 3.359350 2.072128 45 H 3.494281 3.840547 6.765635 2.719232 2.043495 46 H 4.204403 4.648733 5.471382 2.622365 5.176808 47 H 3.462202 4.386494 6.569980 3.940044 5.954571 48 H 4.608833 3.468010 4.877588 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430788 0.000000 9 N 9.176367 11.265803 7.627323 0.000000 10 C 1.320824 1.357194 5.736143 9.952854 0.000000 11 C 2.201438 1.321502 5.663094 11.335825 2.085608 12 C 2.431695 3.599831 3.369527 10.035428 3.470162 13 C 3.293633 4.409100 2.965390 10.001752 4.286427 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734115 6.925392 3.169173 10.357327 6.776802 16 C 4.710962 6.426965 1.304380 8.888125 5.982036 17 C 6.029217 8.036145 2.305425 7.756021 7.344985 18 C 5.241759 7.365718 1.377540 6.858431 6.547676 19 C 8.243802 10.390859 6.482207 1.162479 9.105154 20 C 5.630242 7.867182 2.461140 5.389747 6.854078 21 C 6.547439 8.799052 3.730690 4.829850 7.727840 22 C 7.270580 9.521331 4.875023 3.508335 8.343759 23 C 7.190348 9.401630 5.085704 2.591206 8.170467 24 C 6.363430 8.532981 4.248314 3.508902 7.345055 25 C 5.530794 7.726943 2.867741 4.831009 6.645697 26 C 4.018076 4.363504 4.421552 11.335312 4.647521 27 C 4.390324 4.473170 5.177615 11.501019 4.770032 28 C 5.474353 5.047075 6.526873 12.814191 5.615351 29 C 6.166021 5.501318 7.202010 13.905225 6.287943 30 C 5.907631 5.408163 6.683546 13.778270 6.194973 31 C 4.902433 4.858709 5.358713 12.559585 5.424192 32 H 2.100209 2.150289 6.356991 9.658078 1.081901 33 H 3.230214 2.148926 6.155769 12.279130 3.145715 34 H 3.253733 5.037935 1.905804 8.155852 4.394667 35 H 5.082963 6.123450 3.320573 10.941008 6.138306 36 H 6.899151 8.925833 3.349426 7.712848 8.199219 37 H 6.919639 9.125025 4.072026 5.633691 8.124391 38 H 8.103941 10.335557 5.833616 3.490935 9.145891 39 H 6.619688 8.676785 4.888205 3.492330 7.480712 40 H 5.115303 7.205783 2.520769 5.645355 6.206811 41 H 4.181898 4.544955 4.920265 10.692396 4.576220 42 H 7.113277 6.226661 8.275345 14.906662 7.112558 43 H 6.704515 6.077655 7.445160 14.691756 6.963789 44 H 3.259600 3.955547 4.080062 10.965154 4.116279 45 H 2.520738 4.186082 2.760405 9.208928 3.749351 46 H 5.634848 6.959441 2.985556 9.629297 6.662824 47 H 6.634149 7.914827 3.468627 10.540055 7.738668 48 H 6.076901 6.932243 4.175804 11.318456 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206970 4.782696 4.811619 3.912248 4.669265 18 C 6.669426 4.379724 4.263872 3.667461 4.342952 19 C 10.374486 8.959072 8.918724 8.913584 9.256461 20 C 7.386162 5.359542 5.275984 4.929740 5.473938 21 C 8.379402 6.405356 6.522825 6.142210 6.763190 22 C 9.258871 7.483816 7.588405 7.339769 7.878742 23 C 9.256714 7.670923 7.619975 7.537286 7.927647 24 C 8.367812 6.824719 6.587817 6.593384 6.867910 25 C 7.390177 5.626432 5.332665 5.231825 5.558180 26 C 3.299742 2.514497 1.523586 2.534747 2.994840 27 C 3.724038 3.582629 2.532698 3.619724 3.661315 28 C 4.385382 4.722797 3.806959 4.766750 4.653907 29 C 4.687414 5.081946 4.350881 5.121834 5.093091 30 C 4.351611 4.392887 3.848361 4.420315 4.634198 31 C 3.660613 3.108405 2.562015 3.123686 3.613626 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585497 4.860576 5.904336 34 H 4.397150 2.661771 1.921872 2.470083 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125472 5.740524 5.870904 4.948537 5.668860 37 H 8.625172 6.561833 6.816833 6.309126 7.040321 38 H 10.098555 8.346830 8.551263 8.271036 8.857019 39 H 8.614946 7.279898 6.928028 7.069133 7.210632 40 H 6.837076 5.136346 4.614012 4.607221 4.787268 41 H 4.018562 3.823989 2.724626 3.859935 3.813266 42 H 5.519595 6.129948 5.434746 6.172660 6.057182 43 H 4.996915 5.073692 4.697673 5.095519 5.347369 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068701 4.220177 2.783010 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860724 6.240626 5.749206 10.281012 6.755767 27 C 4.868254 7.229969 6.544738 10.512119 7.359887 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573671 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719559 9.088156 31 C 4.527892 6.852972 6.606900 11.479946 7.760432 32 H 6.768165 7.946683 7.060850 8.904216 7.157135 33 H 5.721264 7.616379 7.214063 11.287720 8.079080 34 H 2.423307 4.170789 3.155574 7.093344 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737561 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183335 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033579 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609143 43 H 6.515046 8.776703 8.662096 13.614897 9.866102 44 H 3.376762 5.133200 5.001432 9.872517 6.121807 45 H 2.554185 3.920956 3.532046 8.118884 4.475628 46 H 2.763855 4.791715 4.182508 8.565527 5.078147 47 H 2.689339 4.480391 4.393031 9.430215 5.579035 48 H 3.434342 5.703695 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070155 9.021930 7.912585 6.702587 27 C 8.693269 9.599853 9.351820 8.128866 7.044979 28 C 10.076028 10.982757 10.710323 9.465540 8.406251 29 C 10.839039 11.845416 11.699221 10.509092 9.368452 30 C 10.323054 11.429456 11.446177 10.350718 9.120964 31 C 8.969706 10.100017 10.178244 9.135209 7.873583 32 H 7.940293 8.389091 8.111442 7.339803 6.831431 33 H 9.098721 10.063302 10.119532 9.214538 8.156724 34 H 5.101015 5.995352 5.840101 4.722199 3.528034 35 H 6.800798 8.069981 8.397423 7.540833 6.166303 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244094 9.036025 8.656744 7.381722 6.399160 42 H 11.916327 12.911653 12.736540 11.525833 10.407193 43 H 11.054650 12.213253 12.312929 11.263319 10.000926 44 H 7.088636 8.245723 8.555080 7.776952 6.541105 45 H 5.419279 6.517957 6.812276 6.091288 4.901661 46 H 6.433230 7.420228 7.299542 6.144492 4.914647 47 H 6.774063 7.930418 8.086464 7.124122 5.812669 48 H 7.825987 8.928258 8.927683 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600293 6.417960 7.181072 7.194816 33 H 3.148148 3.671629 4.080231 4.070584 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294818 8.306224 9.593913 10.024531 9.210574 37 H 8.335449 9.139985 10.509781 11.159177 10.518737 38 H 10.049575 10.624844 12.009961 12.843244 12.381175 39 H 8.134056 8.165227 9.447500 10.583514 10.567205 40 H 5.881336 6.107114 7.445921 8.457185 8.301715 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431478 46 H 3.321364 3.651455 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635190 5.956283 5.402154 48 H 2.662842 3.187459 3.923778 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026035 4.972621 0.000000 35 H 2.829464 7.117590 4.766396 3.474562 0.000000 36 H 7.850882 8.751905 8.539386 5.213391 5.205144 37 H 9.141963 8.403494 9.278397 5.631074 6.814888 38 H 11.035671 9.149359 10.906101 7.019991 8.938922 39 H 9.429205 7.385969 9.487631 5.010159 8.078579 40 H 7.113756 6.459406 7.565861 2.740035 5.624280 41 H 3.368894 5.262462 4.235568 3.170676 4.520368 42 H 3.389605 7.960988 4.837559 6.929719 6.060491 43 H 2.135754 7.984217 4.096516 6.552614 4.572662 44 H 2.806490 5.154002 2.676844 3.641808 2.556951 45 H 4.104420 4.599068 3.786386 2.555048 3.024809 46 H 4.246074 7.405854 6.245118 2.639476 3.062180 47 H 4.424372 8.587221 6.821982 3.870946 2.512267 48 H 3.062521 7.870430 5.725284 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202800 8.801668 10.082783 7.316148 5.416156 42 H 11.087535 12.242305 13.914785 11.558734 9.475767 43 H 9.723461 11.167144 13.133747 11.532022 9.223409 44 H 6.023865 7.103689 9.055069 8.290327 6.096537 45 H 4.826098 5.525911 7.338656 6.660630 4.587123 46 H 5.803121 6.868275 8.444910 6.372314 4.036977 47 H 5.371095 6.958219 8.858585 7.544106 5.157630 48 H 6.700427 8.105733 9.917365 8.081582 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772392 0.000000 46 H 3.490518 6.393198 6.056326 4.762127 4.404014 47 H 4.891510 6.870245 5.982049 4.903854 4.822663 48 H 3.550618 5.129051 4.541982 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595219410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000019 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3146 1518. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000037 0.000000642 0.000000198 2 9 0.000000305 0.000001069 0.000000635 3 9 -0.000000326 0.000000495 -0.000000049 4 8 -0.000000123 0.000000022 -0.000000133 5 7 0.000000704 -0.000000018 0.000000296 6 7 0.000000745 -0.000000621 0.000000446 7 7 0.000000766 -0.000000462 0.000000456 8 7 -0.000000215 0.000000162 -0.000000013 9 7 -0.000000479 -0.000002027 -0.000001147 10 6 0.000000792 -0.000000749 0.000000296 11 6 0.000000845 0.000000079 0.000000545 12 6 0.000000441 0.000000056 0.000000379 13 6 0.000000097 0.000000324 0.000000176 14 6 -0.000000133 0.000000627 0.000000170 15 6 -0.000000561 0.000000745 -0.000000097 16 6 -0.000000158 0.000000290 -0.000000057 17 6 0.000000027 0.000000219 -0.000000013 18 6 -0.000000172 -0.000000343 -0.000000083 19 6 -0.000000159 -0.000001864 -0.000000739 20 6 -0.000000216 -0.000000499 -0.000000320 21 6 -0.000000107 -0.000000714 -0.000000477 22 6 -0.000000253 -0.000001023 -0.000000500 23 6 -0.000000457 -0.000001250 -0.000000821 24 6 -0.000000459 -0.000001139 -0.000000959 25 6 -0.000000407 -0.000000720 -0.000000535 26 6 0.000000042 0.000000559 0.000000221 27 6 -0.000000120 0.000000427 0.000000018 28 6 -0.000000180 0.000000622 0.000000154 29 6 -0.000000033 0.000000986 0.000000357 30 6 0.000000143 0.000001129 0.000000510 31 6 0.000000142 0.000000941 0.000000465 32 1 0.000000903 -0.000001039 0.000000259 33 1 0.000000853 0.000000218 0.000000752 34 1 -0.000000232 -0.000000062 -0.000000146 35 1 0.000000003 0.000000894 0.000000336 36 1 0.000000007 0.000000153 0.000000046 37 1 0.000000077 -0.000000548 -0.000000184 38 1 -0.000000031 -0.000001249 -0.000000503 39 1 -0.000000570 -0.000001334 -0.000000903 40 1 -0.000000491 -0.000000641 -0.000000551 41 1 -0.000000264 0.000000157 -0.000000132 42 1 -0.000000048 0.000001139 0.000000409 43 1 0.000000244 0.000001402 0.000000726 44 1 0.000000594 0.000000419 0.000000573 45 1 0.000000460 0.000000038 0.000000381 46 1 -0.000000693 0.000000541 -0.000000295 47 1 -0.000000689 0.000000970 -0.000000121 48 1 -0.000000576 0.000000978 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000058 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= 9.09D-12 DEPred=-9.30D-12 R=-9.78D-01 Trust test=-9.78D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00290 0.00323 0.00413 0.00668 Eigenvalues --- 0.00809 0.00961 0.01158 0.01343 0.01632 Eigenvalues --- 0.01805 0.01907 0.02049 0.02073 0.02079 Eigenvalues --- 0.02138 0.02149 0.02183 0.02187 0.02191 Eigenvalues --- 0.02194 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02300 0.02426 Eigenvalues --- 0.02495 0.02510 0.03250 0.04618 0.04685 Eigenvalues --- 0.04970 0.05137 0.05444 0.05552 0.05600 Eigenvalues --- 0.05805 0.05953 0.06670 0.06871 0.07278 Eigenvalues --- 0.07420 0.08569 0.08586 0.09777 0.12698 Eigenvalues --- 0.14935 0.15559 0.15755 0.15906 0.15957 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16015 0.16058 0.16152 0.16803 0.18417 Eigenvalues --- 0.18980 0.19575 0.20742 0.22022 0.22212 Eigenvalues --- 0.22564 0.22902 0.23281 0.23403 0.23964 Eigenvalues --- 0.24463 0.24662 0.24883 0.24961 0.25029 Eigenvalues --- 0.25198 0.25244 0.25786 0.26001 0.27468 Eigenvalues --- 0.27787 0.29443 0.29796 0.30635 0.31528 Eigenvalues --- 0.32777 0.33679 0.34454 0.34514 0.34555 Eigenvalues --- 0.34678 0.34783 0.34832 0.35302 0.35365 Eigenvalues --- 0.35419 0.35480 0.35480 0.35500 0.35525 Eigenvalues --- 0.35753 0.35867 0.35972 0.36533 0.36886 Eigenvalues --- 0.40273 0.40356 0.41035 0.41866 0.42436 Eigenvalues --- 0.43000 0.44460 0.45514 0.45934 0.46700 Eigenvalues --- 0.46886 0.46967 0.47542 0.47719 0.48097 Eigenvalues --- 0.48113 0.48785 0.49358 0.51792 0.52441 Eigenvalues --- 0.52986 0.54095 0.54890 0.56804 0.59574 Eigenvalues --- 0.62950 0.68367 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.60250635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77743452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84685 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 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0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.524075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976634 6.695422 2 9 0 -1.994689 10.815153 2.800200 3 9 0 2.387083 9.360054 -0.035985 4 8 0 1.081036 8.426379 4.479690 5 7 0 1.111795 11.204135 5.090490 6 7 0 2.122536 10.931644 5.940619 7 7 0 2.691083 12.623277 4.552745 8 7 0 -0.489725 7.380857 6.490456 9 7 0 3.765530 4.212342 11.970363 10 6 0 3.042668 11.807437 5.578790 11 6 0 1.467777 12.209668 4.272004 12 6 0 -0.110352 10.433930 5.116218 13 6 0 -0.055246 9.193680 4.184281 14 6 0 -1.352900 8.342858 4.379057 15 6 0 -1.366154 7.118958 3.456166 16 6 0 -1.476036 7.894204 5.808493 17 6 0 -2.183960 7.277361 8.050534 18 6 0 -0.864693 7.031784 7.769191 19 6 0 2.980421 4.692410 11.260085 20 6 0 0.122873 6.437167 8.679379 21 6 0 -0.115369 6.360307 10.059257 22 6 0 0.815480 5.786659 10.908690 23 6 0 2.015171 5.282109 10.387268 24 6 0 2.268670 5.360103 9.011571 25 6 0 1.328036 5.933116 8.170862 26 6 0 0.069025 9.646631 2.734899 27 6 0 1.185427 9.289389 1.978351 28 6 0 1.299995 9.719856 0.665845 29 6 0 0.336213 10.505675 0.054439 30 6 0 -0.782278 10.869044 0.796883 31 6 0 -0.894948 10.438596 2.108466 32 1 0 4.000100 11.862404 6.079601 33 1 0 0.813032 12.606196 3.508468 34 1 0 0.897914 7.979761 5.329478 35 1 0 -2.211505 8.977331 4.142489 36 1 0 -2.733954 7.070015 8.957331 37 1 0 -1.029242 6.767012 10.479620 38 1 0 0.623771 5.734170 11.974940 39 1 0 3.197039 4.969439 8.608817 40 1 0 1.518875 5.987197 7.104926 41 1 0 1.958332 8.675359 2.423476 42 1 0 0.459795 10.823374 -0.974720 43 1 0 -1.569051 11.481934 0.371090 44 1 0 -0.941557 11.084398 4.839249 45 1 0 -0.251309 10.109632 6.148738 46 1 0 -0.485281 6.498874 3.638157 47 1 0 -2.260629 6.517192 3.635752 48 1 0 -1.365676 7.427305 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916346 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634434 4.241110 4.792580 0.000000 5 N 5.441381 3.879043 5.595331 2.844284 0.000000 6 N 5.931238 5.179512 6.185441 3.081459 1.348543 7 N 7.626782 5.319510 5.638926 4.495725 2.190271 8 N 2.553702 5.260922 7.401870 2.757461 4.375183 9 N 9.342804 12.683420 13.135884 9.004155 10.161699 10 C 7.211643 5.837821 6.159965 4.060489 2.081029 11 C 6.590635 4.012424 5.246350 3.808671 1.344522 12 C 4.083903 3.009983 5.825426 2.419677 1.444825 13 C 4.031215 2.882064 4.878862 1.402553 2.495021 14 C 2.845500 3.002820 5.874927 2.437447 3.842884 15 C 3.712553 3.806206 5.595035 2.957311 5.049744 16 C 1.734623 4.225018 7.157537 2.930452 4.262398 17 C 1.713047 6.333862 9.519655 4.973065 5.919748 18 C 2.540638 6.346783 8.770158 4.068363 5.337645 19 C 8.183164 11.567600 12.236836 7.970191 9.162872 20 C 3.979676 7.629914 9.467180 4.744727 6.048312 21 C 4.695248 8.721893 10.824725 6.068906 7.046790 22 C 6.069246 9.946377 11.620026 6.954904 7.955394 23 C 6.759228 10.210639 11.198757 6.757109 7.996395 24 C 6.292590 9.301341 9.893023 5.599149 7.132036 25 C 4.977813 7.982406 8.956440 4.461180 6.108935 26 C 5.260875 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654734 28 C 7.588176 4.075548 1.343050 4.033168 4.670759 29 C 7.835388 3.614981 2.350891 4.945814 5.143071 30 C 6.922487 2.342247 3.607710 4.796000 4.704769 31 C 5.602179 1.352672 4.066159 3.684594 3.674987 32 H 7.998993 6.912937 6.801762 4.784028 3.123134 33 H 6.771939 3.404816 5.057492 4.299531 2.134907 34 H 4.096820 4.775338 5.736813 0.977314 3.240285 35 H 2.843562 2.286119 6.225201 3.355306 4.111165 36 H 2.447720 7.244504 10.599482 6.036815 6.843478 37 H 4.419106 8.734588 11.356632 6.573122 7.301700 38 H 6.765909 10.809652 12.669594 7.977208 8.806494 39 H 7.118193 9.739941 9.729653 5.785983 7.456427 40 H 4.921998 7.361044 7.944971 3.610150 5.607148 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869087 4.502731 2.595567 5.990168 6.112025 43 H 7.364207 2.554670 4.507669 5.765411 5.434780 44 H 4.146784 2.310693 6.149887 3.359349 2.072127 45 H 3.494263 3.840552 6.765632 2.719229 2.043496 46 H 4.204413 4.648737 5.471394 2.622365 5.176814 47 H 3.462220 4.386495 6.569988 3.940045 5.954573 48 H 4.608843 3.468015 4.877595 3.358149 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442332 6.430804 0.000000 9 N 9.176397 11.265848 7.627324 0.000000 10 C 1.320824 1.357194 5.736161 9.952899 0.000000 11 C 2.201438 1.321502 5.663105 11.335856 2.085608 12 C 2.431695 3.599831 3.369527 10.035433 3.470162 13 C 3.293627 4.409108 2.965391 10.001757 4.286427 14 C 4.606402 5.891176 2.475586 10.044273 5.723957 15 C 5.734112 6.925402 3.169170 10.357324 6.776805 16 C 4.710968 6.426968 1.304380 8.888125 5.982043 17 C 6.029215 8.036131 2.305425 7.756019 7.344981 18 C 5.241767 7.365723 1.377540 6.858430 6.547686 19 C 8.243830 10.390899 6.482208 1.162479 9.105196 20 C 5.630256 7.867196 2.461140 5.389747 6.854097 21 C 6.547406 8.799014 3.730684 4.829851 7.727807 22 C 7.270557 9.521307 4.875020 3.508336 8.343738 23 C 7.190372 9.401663 5.085704 2.591206 8.170502 24 C 6.363503 8.533069 4.248319 3.508903 7.345146 25 C 5.530868 7.727026 2.867747 4.831009 6.645784 26 C 4.018060 4.363505 4.421554 11.335318 4.647510 27 C 4.390301 4.473177 5.177617 11.501028 4.770018 28 C 5.474327 5.047076 6.526876 12.814200 5.615331 29 C 6.165997 5.501310 7.202012 13.905233 6.287920 30 C 5.907612 5.408148 6.683548 13.778276 6.194952 31 C 4.902418 4.858698 5.358714 12.559590 5.424177 32 H 2.100209 2.150289 6.357012 9.658134 1.081901 33 H 3.230214 2.148926 6.155777 12.279157 3.145715 34 H 3.253738 5.037958 1.905806 8.155858 4.394682 35 H 5.082963 6.123447 3.320573 10.941009 6.138305 36 H 6.899146 8.925812 3.349426 7.712843 8.199211 37 H 6.919565 9.124939 4.072015 5.633693 8.124313 38 H 8.103892 10.335500 5.833610 3.490935 9.145839 39 H 6.619798 8.676921 4.888213 3.492330 7.480850 40 H 5.115426 7.205919 2.520781 5.645356 6.206950 41 H 4.181875 4.544972 4.920269 10.692405 4.576211 42 H 7.113252 6.226650 8.275347 14.906670 7.112532 43 H 6.704497 6.077635 7.445161 14.691762 6.963766 44 H 3.259603 3.955541 4.080055 10.965154 4.116279 45 H 2.520745 4.186081 2.760403 9.208927 3.749355 46 H 5.634846 6.959460 2.985552 9.629293 6.662831 47 H 6.634149 7.914835 3.468625 10.540051 7.738672 48 H 6.076894 6.932251 4.175801 11.318453 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379864 1.552341 0.000000 14 C 4.787473 2.541636 1.563887 0.000000 15 C 5.883203 3.914314 2.559903 1.532918 0.000000 16 C 5.445187 2.965560 2.518997 1.503243 2.479218 17 C 7.206950 4.782676 4.811612 3.912248 4.669274 18 C 6.669424 4.379714 4.263869 3.667461 4.342954 19 C 10.374514 8.959075 8.918728 8.913585 9.256458 20 C 7.386169 5.359536 5.275983 4.929740 5.473938 21 C 8.379360 6.405316 6.522804 6.142204 6.763197 22 C 9.258841 7.483784 7.588388 7.339764 7.878748 23 C 9.256736 7.670924 7.619978 7.537287 7.927645 24 C 8.367883 6.824752 6.587839 6.593390 6.867900 25 C 7.390245 5.626468 5.332690 5.231832 5.558169 26 C 3.299751 2.514497 1.523586 2.534748 2.994845 27 C 3.724056 3.582628 2.532698 3.619726 3.661321 28 C 4.385396 4.722796 3.806959 4.766752 4.653914 29 C 4.687417 5.081946 4.350881 5.121836 5.093098 30 C 4.351607 4.392888 3.848361 4.420316 4.634203 31 C 3.660609 3.108406 2.562015 3.123687 3.613631 32 H 3.130601 4.456956 5.211541 6.628248 7.627541 33 H 1.081162 2.855912 3.585512 4.860580 5.904352 34 H 4.397170 2.661771 1.921871 2.470082 3.062072 35 H 4.899172 2.735813 2.167488 1.093491 2.153882 36 H 8.125445 5.740502 5.870897 4.948538 5.668870 37 H 8.625085 6.561762 6.816794 6.309113 7.040333 38 H 10.098497 8.346781 8.551236 8.271029 8.857028 39 H 8.615057 7.279955 6.928066 7.069143 7.210616 40 H 6.837193 5.136417 4.614062 4.607234 4.787247 41 H 4.018587 3.823988 2.724626 3.859937 3.813272 42 H 5.519597 6.129948 5.434746 6.172662 6.057189 43 H 4.996904 5.073693 4.697673 5.095519 5.347375 44 H 2.718986 1.091202 2.188457 2.810163 4.221127 45 H 3.299626 1.091391 2.176350 2.732538 4.175758 46 H 6.068720 4.220178 2.783013 2.168404 1.092503 47 H 6.834479 4.707049 3.511151 2.170146 1.092913 48 H 5.862986 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607119 5.695956 0.000000 20 C 3.594642 2.534334 1.468775 4.227269 0.000000 21 C 4.719455 3.025727 2.501354 3.715883 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322717 5.203274 4.267236 1.428728 2.798542 24 C 5.541137 4.942205 3.762445 2.451167 2.423812 25 C 4.158062 3.762392 2.485251 3.716588 1.401812 26 C 3.860724 6.240621 5.749204 10.281018 6.755768 27 C 4.868256 7.229968 6.544739 10.512127 7.359889 28 C 6.122596 8.522755 7.897413 11.846391 8.739474 29 C 6.573672 8.983920 8.545613 12.897767 9.538756 30 C 5.869174 8.214642 7.958922 12.719564 9.088156 31 C 4.527891 6.852965 6.606897 11.479951 7.760431 32 H 6.768174 7.946685 7.060866 8.904268 7.157160 33 H 5.721260 7.616351 7.214055 11.287743 8.079082 34 H 2.423306 4.170786 3.155573 7.093350 3.768570 35 H 2.118879 4.261863 4.330361 9.796776 5.699573 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825931 2.737570 2.728297 4.581539 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183341 5.881610 4.632053 2.674489 3.407301 40 H 3.779803 4.033570 2.685854 4.591071 2.151789 41 H 4.885021 7.125782 6.264781 9.746497 6.893093 42 H 7.638028 10.050814 9.622183 13.915198 10.609145 43 H 6.515045 8.776697 8.662093 13.614902 9.866101 44 H 3.376750 5.133172 5.001415 9.872515 6.121794 45 H 2.554182 3.920935 3.532033 8.118882 4.475618 46 H 2.763856 4.791724 4.182510 8.565523 5.078147 47 H 2.689340 4.480406 4.393036 9.430212 5.579038 48 H 3.434343 5.703703 5.399227 10.233802 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029953 9.070140 9.021933 7.912608 6.702611 27 C 8.693253 9.599840 9.351826 8.128892 7.045005 28 C 10.076013 10.982745 10.710329 9.465565 8.406276 29 C 10.839022 11.845403 11.699226 10.509115 9.368475 30 C 10.323035 11.429440 11.446180 10.350740 9.120986 31 C 8.969686 10.100001 10.178247 9.135230 7.873605 32 H 7.940266 8.389076 8.111487 7.339906 6.831527 33 H 9.098676 10.063269 10.119549 9.214602 8.156785 34 H 5.100998 5.995340 5.840105 4.722223 3.528062 35 H 6.800790 8.069976 8.397424 7.540840 6.166311 36 H 2.928295 4.248916 5.272145 5.287059 4.290785 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244080 9.036014 8.656752 7.381749 6.399188 42 H 11.916310 12.911640 12.736545 11.525857 10.407216 43 H 11.054630 12.213237 12.312932 11.263340 10.000947 44 H 7.088590 8.245686 8.555075 7.776978 6.541132 45 H 5.419233 6.517920 6.812272 6.091316 4.901694 46 H 6.433239 7.420234 7.299539 6.144479 4.914632 47 H 6.774081 7.930432 8.086462 7.124103 5.812649 48 H 7.825992 8.928261 8.927681 7.816089 6.534621 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616942 5.600272 6.417931 7.181041 7.194790 33 H 3.148171 3.671668 4.080270 4.070610 3.593801 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100529 36 H 7.294813 8.306222 9.593912 10.024528 9.210568 37 H 8.335412 9.139951 10.509748 11.159142 10.518700 38 H 10.049549 10.624821 12.009938 12.843219 12.381149 39 H 8.134096 8.165270 9.447543 10.583554 10.567243 40 H 5.881383 6.107163 7.445968 8.457228 8.301756 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741667 3.991347 4.929891 4.986183 4.051230 45 H 3.459953 4.486550 5.711443 6.135349 5.431481 46 H 3.321371 3.651465 4.732503 5.438046 5.221057 47 H 4.004024 4.723066 5.635197 5.956290 5.402158 48 H 2.662846 3.187465 3.923785 4.232164 3.844614 31 32 33 34 35 31 C 0.000000 32 H 6.462092 0.000000 33 H 3.094461 4.161893 0.000000 34 H 4.431156 5.026049 4.972644 0.000000 35 H 2.829464 7.117590 4.766389 3.474561 0.000000 36 H 7.850875 8.751903 8.539351 5.213388 5.205143 37 H 9.141924 8.403420 9.278308 5.631043 6.814872 38 H 11.035644 9.149310 10.906040 7.019971 8.938913 39 H 9.429242 7.386123 9.487735 5.010198 8.078591 40 H 7.113798 6.459554 7.565969 2.740095 5.624294 41 H 3.368894 5.262444 4.235611 3.170677 4.520369 42 H 3.389605 7.960954 4.837583 6.929719 6.060491 43 H 2.135754 7.984190 4.096514 6.552613 4.572661 44 H 2.806494 5.154002 2.676832 3.641805 2.556946 45 H 4.104423 4.599072 3.786380 2.555044 3.024815 46 H 4.246080 7.405859 6.245144 2.639473 3.062181 47 H 4.424375 8.587224 6.821991 3.870944 2.512266 48 H 3.062527 7.870425 5.725303 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707947 2.456664 0.000000 39 H 6.301631 4.959095 4.305496 0.000000 40 H 4.763450 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801638 10.082762 7.316193 5.416208 42 H 11.087533 12.242271 13.914761 11.558774 9.475809 43 H 9.723454 11.167106 13.133719 11.532058 9.223447 44 H 6.023832 7.103611 9.055014 8.290377 6.096596 45 H 4.826075 5.525833 7.338601 6.660682 4.587191 46 H 5.803132 6.868289 8.444922 6.372293 4.036947 47 H 5.371113 6.958251 8.858608 7.544075 5.157589 48 H 6.700437 8.105740 9.917372 8.081570 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477587 5.986164 4.529484 0.000000 45 H 4.562590 7.194355 6.082834 1.772392 0.000000 46 H 3.490528 6.393208 6.056333 4.762125 4.404013 47 H 4.891516 6.870252 5.982053 4.903848 4.822665 48 H 3.550622 5.129059 4.541989 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9591429800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000035 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2855 2396. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 1482. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000045 0.000000509 0.000000336 2 9 0.000000387 0.000001029 0.000000624 3 9 -0.000000286 0.000000465 -0.000000087 4 8 -0.000000029 -0.000000046 -0.000000243 5 7 0.000000553 -0.000000201 0.000000515 6 7 0.000000532 -0.000000382 0.000000201 7 7 0.000001176 -0.000000369 0.000000523 8 7 -0.000000125 -0.000000138 -0.000000287 9 7 -0.000000482 -0.000002017 -0.000001158 10 6 0.000000834 -0.000000747 0.000000317 11 6 0.000000674 -0.000000276 0.000000641 12 6 0.000000569 0.000000225 0.000000313 13 6 0.000000033 0.000000552 0.000000111 14 6 -0.000000207 0.000000371 0.000000052 15 6 -0.000000521 0.000000910 -0.000000041 16 6 -0.000000168 0.000000573 0.000000243 17 6 -0.000000176 0.000000189 -0.000000023 18 6 -0.000000109 0.000000071 -0.000000143 19 6 -0.000000452 -0.000001672 -0.000001000 20 6 -0.000000181 -0.000000566 -0.000000448 21 6 -0.000000087 -0.000000700 -0.000000306 22 6 -0.000000082 -0.000001197 -0.000000585 23 6 -0.000000303 -0.000001337 -0.000000728 24 6 -0.000000447 -0.000001086 -0.000000642 25 6 -0.000000429 -0.000000740 -0.000000582 26 6 0.000000005 0.000000540 0.000000242 27 6 -0.000000133 0.000000390 0.000000088 28 6 -0.000000253 0.000000665 0.000000136 29 6 0.000000032 0.000000971 0.000000337 30 6 0.000000131 0.000001113 0.000000600 31 6 0.000000042 0.000000947 0.000000469 32 1 0.000000906 -0.000001017 0.000000243 33 1 0.000000818 0.000000289 0.000000639 34 1 -0.000000114 -0.000000274 0.000000069 35 1 -0.000000035 0.000000888 0.000000323 36 1 -0.000000066 0.000000090 0.000000024 37 1 0.000000017 -0.000000607 -0.000000171 38 1 -0.000000091 -0.000001274 -0.000000553 39 1 -0.000000584 -0.000001257 -0.000000933 40 1 -0.000000443 -0.000000562 -0.000000601 41 1 -0.000000274 0.000000141 -0.000000123 42 1 -0.000000057 0.000001136 0.000000407 43 1 0.000000243 0.000001403 0.000000711 44 1 0.000000569 0.000000457 0.000000615 45 1 0.000000476 0.000000023 0.000000320 46 1 -0.000000669 0.000000546 -0.000000283 47 1 -0.000000673 0.000000986 -0.000000114 48 1 -0.000000564 0.000000989 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000600 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 0.000000067 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= -1.82D-12 DEPred=-2.52D-11 R= 7.21D-02 Trust test= 7.21D-02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00300 0.00323 0.00416 0.00684 Eigenvalues --- 0.00804 0.00954 0.01133 0.01360 0.01631 Eigenvalues --- 0.01806 0.01905 0.02047 0.02073 0.02079 Eigenvalues --- 0.02138 0.02148 0.02183 0.02188 0.02191 Eigenvalues --- 0.02195 0.02210 0.02219 0.02222 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02300 0.02422 Eigenvalues --- 0.02495 0.02510 0.03245 0.04609 0.04686 Eigenvalues --- 0.04930 0.05126 0.05448 0.05554 0.05600 Eigenvalues --- 0.05757 0.05938 0.06675 0.06871 0.07268 Eigenvalues --- 0.07431 0.08561 0.08585 0.09763 0.12713 Eigenvalues --- 0.15025 0.15552 0.15752 0.15886 0.15956 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16015 0.16059 0.16158 0.16830 0.18328 Eigenvalues --- 0.18942 0.19538 0.20732 0.22015 0.22138 Eigenvalues --- 0.22466 0.22901 0.23288 0.23401 0.23972 Eigenvalues --- 0.24457 0.24670 0.24888 0.24957 0.25034 Eigenvalues --- 0.25201 0.25249 0.25790 0.25963 0.27555 Eigenvalues --- 0.27802 0.29454 0.29814 0.30671 0.31520 Eigenvalues --- 0.32791 0.33692 0.34450 0.34513 0.34553 Eigenvalues --- 0.34664 0.34782 0.34830 0.35309 0.35370 Eigenvalues --- 0.35419 0.35480 0.35485 0.35501 0.35533 Eigenvalues --- 0.35751 0.35875 0.35972 0.36531 0.36888 Eigenvalues --- 0.40261 0.40358 0.40999 0.41871 0.42433 Eigenvalues --- 0.43007 0.44449 0.45514 0.45954 0.46712 Eigenvalues --- 0.46891 0.46965 0.47556 0.47730 0.48099 Eigenvalues --- 0.48142 0.48836 0.49326 0.51707 0.52342 Eigenvalues --- 0.53045 0.54089 0.54869 0.56804 0.59581 Eigenvalues --- 0.63011 0.68333 1.26379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-8.35710669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74549140D-03 Quartic linear search produced a step of -0.46209. Iteration 1 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 -0.00000 0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 -0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 -0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84685 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 -0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 -0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 -0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 -0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 -0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 -0.00000 0.00000 -0.00000 2.06243 R21 2.95532 0.00000 -0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 -0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 -0.00000 0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 0.00000 2.65016 R34 2.64904 -0.00000 -0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05040 0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 -0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 -0.00000 0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 0.00000 1.85599 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 -0.00000 0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 -0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 -0.00000 0.00000 1.78796 A7 1.78469 -0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 0.00000 1.95976 A9 2.01000 -0.00000 -0.00000 0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 -0.00000 0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 -0.00000 0.00000 1.89869 A17 1.85928 0.00000 -0.00000 0.00000 -0.00000 1.85928 A18 1.92935 0.00000 0.00000 -0.00000 0.00000 1.92935 A19 1.91255 0.00000 -0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 -0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 0.00000 -0.00000 0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 -0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 -0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 -0.00000 0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 -0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 -0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 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D46 3.14066 -0.00000 -0.00000 0.00000 -0.00000 3.14066 D47 -1.07815 0.00000 -0.00000 0.00000 -0.00000 -1.07815 D48 -0.01189 -0.00000 0.00000 -0.00000 0.00000 -0.01189 D49 -3.13819 -0.00000 0.00000 -0.00000 -0.00000 -3.13819 D50 2.06933 -0.00000 0.00000 -0.00000 0.00000 2.06933 D51 -1.05697 -0.00000 0.00000 -0.00000 -0.00000 -1.05697 D52 -2.11151 0.00000 0.00000 -0.00000 0.00000 -2.11151 D53 1.04537 0.00000 0.00000 -0.00000 0.00000 1.04537 D54 1.00730 -0.00000 -0.00000 -0.00000 -0.00000 1.00730 D55 3.10228 0.00000 -0.00000 -0.00000 -0.00000 3.10228 D56 -1.09027 0.00000 -0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13037 -0.00000 -0.00000 -0.00000 -0.00000 -1.13037 D58 0.96461 -0.00000 -0.00000 0.00000 -0.00000 0.96461 D59 3.05524 0.00000 -0.00000 0.00000 -0.00000 3.05524 D60 3.08698 -0.00000 -0.00000 -0.00000 -0.00000 3.08698 D61 -1.10123 -0.00000 -0.00000 -0.00000 -0.00000 -1.10123 D62 0.98941 0.00000 -0.00000 -0.00000 -0.00000 0.98941 D63 2.36322 0.00000 0.00001 0.00000 0.00001 2.36323 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0.00000 -0.00000 0.00000 0.00485 D101 -3.12675 -0.00000 -0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 -0.00000 0.00000 -0.00000 0.01500 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 -0.00000 0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 -0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 -0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 -0.00000 0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.012315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976627 6.695422 2 9 0 -1.994689 10.815158 2.800201 3 9 0 2.387075 9.360044 -0.035988 4 8 0 1.081033 8.426379 4.479690 5 7 0 1.111801 11.204132 5.090490 6 7 0 2.122536 10.931641 5.940627 7 7 0 2.691103 12.623258 4.552741 8 7 0 -0.489727 7.380864 6.490459 9 7 0 3.765538 4.212357 11.970362 10 6 0 3.042676 11.807423 5.578795 11 6 0 1.467795 12.209655 4.271998 12 6 0 -0.110349 10.433934 5.116217 13 6 0 -0.055248 9.193683 4.184282 14 6 0 -1.352904 8.342864 4.379060 15 6 0 -1.366161 7.118964 3.456168 16 6 0 -1.476039 7.894209 5.808495 17 6 0 -2.183965 7.277353 8.050532 18 6 0 -0.864696 7.031784 7.769192 19 6 0 2.980426 4.692421 11.260084 20 6 0 0.122871 6.437169 8.679379 21 6 0 -0.115382 6.360282 10.059254 22 6 0 0.815469 5.786636 10.908686 23 6 0 2.015174 5.282117 10.387267 24 6 0 2.268685 5.360138 9.011574 25 6 0 1.328048 5.933147 8.170865 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185422 9.289385 1.978350 28 6 0 1.299989 9.719850 0.665843 29 6 0 0.336209 10.505670 0.054438 30 6 0 -0.782281 10.869044 0.796883 31 6 0 -0.894950 10.438598 2.108466 32 1 0 4.000107 11.862388 6.079609 33 1 0 0.813056 12.606183 3.508456 34 1 0 0.897911 7.979763 5.329480 35 1 0 -2.211507 8.977339 4.142493 36 1 0 -2.733960 7.070001 8.957327 37 1 0 -1.029267 6.766962 10.479615 38 1 0 0.623750 5.734125 11.974933 39 1 0 3.197065 4.969497 8.608823 40 1 0 1.518897 5.987248 7.104933 41 1 0 1.958326 8.675353 2.423475 42 1 0 0.459790 10.823368 -0.974722 43 1 0 -1.569052 11.481935 0.371090 44 1 0 -0.941551 11.084406 4.839246 45 1 0 -0.251309 10.109638 6.148737 46 1 0 -0.485288 6.498879 3.638158 47 1 0 -2.260636 6.517199 3.635755 48 1 0 -1.365684 7.427312 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441392 3.879047 5.595334 2.844281 0.000000 6 N 5.931244 5.179516 6.185452 3.081461 1.348543 7 N 7.626795 5.319517 5.638921 4.495716 2.190271 8 N 2.553702 5.260921 7.401868 2.757459 4.375178 9 N 9.342805 12.683416 13.135878 9.004150 10.161686 10 C 7.211651 5.837827 6.159973 4.060485 2.081029 11 C 6.590650 4.012430 5.246342 3.808661 1.344522 12 C 4.083915 3.009983 5.825426 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712547 3.806205 5.595031 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333867 9.519655 4.973066 5.919757 18 C 2.540638 6.346784 8.770157 4.068363 5.337646 19 C 8.183165 11.567597 12.236830 7.970187 9.162861 20 C 3.979676 7.629914 9.467177 4.744725 6.048309 21 C 4.695248 8.721901 10.824730 6.068913 7.046806 22 C 6.069246 9.946384 11.620029 6.954909 7.955405 23 C 6.759228 10.210638 11.198752 6.757105 7.996386 24 C 6.292591 9.301331 9.893010 5.599136 7.132008 25 C 4.977814 7.982396 8.956428 4.461166 6.108908 26 C 5.260879 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648089 3.654736 28 C 7.588177 4.075548 1.343050 4.033167 4.670761 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922490 2.342247 3.607710 4.796000 4.704773 31 C 5.602183 1.352672 4.066159 3.684594 3.674991 32 H 7.998999 6.912943 6.801774 4.784025 3.123134 33 H 6.771956 3.404824 5.057473 4.299519 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240281 35 H 2.843564 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244510 10.599482 6.036818 6.843489 37 H 4.419106 8.734605 11.356644 6.573137 7.301733 38 H 6.765909 10.809663 12.669602 7.977218 8.806515 39 H 7.118194 9.739925 9.729632 5.785962 7.456383 40 H 4.922000 7.361027 7.944950 3.610122 5.607101 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112029 43 H 7.364211 2.554670 4.507669 5.765411 5.434785 44 H 4.146801 2.310692 6.149885 3.359350 2.072128 45 H 3.494274 3.840550 6.765633 2.719231 2.043495 46 H 4.204407 4.648734 5.471388 2.622364 5.176810 47 H 3.462210 4.386495 6.569984 3.940044 5.954572 48 H 4.608838 3.468012 4.877591 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442325 6.430795 0.000000 9 N 9.176379 11.265823 7.627323 0.000000 10 C 1.320824 1.357194 5.736152 9.952874 0.000000 11 C 2.201438 1.321502 5.663099 11.335838 2.085608 12 C 2.431695 3.599831 3.369526 10.035428 3.470162 13 C 3.293629 4.409104 2.965390 10.001753 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723955 15 C 5.734113 6.925397 3.169172 10.357326 6.776802 16 C 4.710966 6.426967 1.304380 8.888125 5.982040 17 C 6.029219 8.036140 2.305425 7.756020 7.344986 18 C 5.241764 7.365721 1.377540 6.858431 6.547681 19 C 8.243814 10.390877 6.482208 1.162479 9.105173 20 C 5.630249 7.867189 2.461140 5.389747 6.854088 21 C 6.547419 8.799029 3.730686 4.829851 7.727820 22 C 7.270565 9.521315 4.875021 3.508336 8.343745 23 C 7.190359 9.401645 5.085704 2.591206 8.170483 24 C 6.363468 8.533027 4.248316 3.508903 7.345102 25 C 5.530833 7.726987 2.867745 4.831009 6.645743 26 C 4.018066 4.363504 4.421553 11.335314 4.647514 27 C 4.390310 4.473173 5.177616 11.501022 4.770022 28 C 5.474337 5.047074 6.526875 12.814194 5.615338 29 C 6.166007 5.501312 7.202011 13.905227 6.287929 30 C 5.907620 5.408154 6.683547 13.778272 6.194960 31 C 4.902424 4.858703 5.358713 12.559586 5.424183 32 H 2.100209 2.150289 6.357001 9.658104 1.081901 33 H 3.230214 2.148926 6.155773 12.279141 3.145715 34 H 3.253735 5.037947 1.905805 8.155854 4.394674 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899152 8.925825 3.349426 7.712846 8.199219 37 H 6.919597 9.124976 4.072019 5.633692 8.124347 38 H 8.103911 10.335523 5.833612 3.490935 9.145859 39 H 6.619746 8.676857 4.888209 3.492330 7.480785 40 H 5.115370 7.205857 2.520777 5.645355 6.206887 41 H 4.181884 4.544963 4.920267 10.692399 4.576212 42 H 7.113262 6.226653 8.275346 14.906665 7.112542 43 H 6.704505 6.077643 7.445160 14.691757 6.963776 44 H 3.259602 3.955544 4.080057 10.965152 4.116279 45 H 2.520742 4.186082 2.760403 9.208925 3.749353 46 H 5.634845 6.959450 2.985555 9.629295 6.662826 47 H 6.634149 7.914831 3.468626 10.540054 7.738669 48 H 6.076896 6.932245 4.175803 11.318455 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206961 4.782687 4.811616 3.912248 4.669269 18 C 6.669425 4.379719 4.263870 3.667461 4.342953 19 C 10.374498 8.959072 8.918725 8.913584 9.256459 20 C 7.386165 5.359538 5.275983 4.929740 5.473938 21 C 8.379377 6.405332 6.522812 6.142206 6.763194 22 C 9.258852 7.483797 7.588394 7.339766 7.878746 23 C 9.256724 7.670921 7.619975 7.537286 7.927646 24 C 8.367849 6.824736 6.587828 6.593387 6.867904 25 C 7.390214 5.626451 5.332678 5.231829 5.558174 26 C 3.299747 2.514497 1.523586 2.534748 2.994842 27 C 3.724048 3.582629 2.532698 3.619725 3.661318 28 C 4.385390 4.722796 3.806958 4.766751 4.653910 29 C 4.687416 5.081946 4.350881 5.121835 5.093094 30 C 4.351609 4.392888 3.848361 4.420315 4.634200 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585506 4.860578 5.904345 34 H 4.397161 2.661771 1.921872 2.470083 3.062074 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125460 5.740514 5.870901 4.948538 5.668864 37 H 8.625122 6.561793 6.816810 6.309118 7.040327 38 H 10.098520 8.346801 8.551247 8.271032 8.857024 39 H 8.615005 7.279928 6.928048 7.069138 7.210623 40 H 6.837140 5.136385 4.614039 4.607228 4.787257 41 H 4.018575 3.823988 2.724626 3.859936 3.813269 42 H 5.519596 6.129948 5.434746 6.172661 6.057185 43 H 4.996909 5.073692 4.697673 5.095519 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068711 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862980 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715883 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749205 10.281014 6.755767 27 C 4.868255 7.229968 6.544738 10.512122 7.359887 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983921 8.545612 12.897762 9.538754 30 C 5.869174 8.214645 7.958922 12.719560 9.088155 31 C 4.527891 6.852969 6.606898 11.479947 7.760431 32 H 6.768170 7.946687 7.060859 8.904240 7.157148 33 H 5.721262 7.616365 7.214059 11.287730 8.079080 34 H 2.423307 4.170787 3.155573 7.093346 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825934 2.737566 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674489 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746491 6.893091 42 H 7.638027 10.050815 9.622183 13.915193 10.609144 43 H 6.515045 8.776700 8.662094 13.614898 9.866101 44 H 3.376756 5.133186 5.001423 9.872514 6.121799 45 H 2.554184 3.920947 3.532039 8.118881 4.475622 46 H 2.763855 4.791719 4.182509 8.565525 5.078147 47 H 2.689340 4.480398 4.393034 9.430214 5.579037 48 H 3.434342 5.703699 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029961 9.070145 9.021930 7.912597 6.702599 27 C 8.693259 9.599845 9.351822 8.128879 7.044993 28 C 10.076019 10.982749 10.710325 9.465553 8.406264 29 C 10.839028 11.845408 11.699222 10.509104 9.368464 30 C 10.323042 11.429446 11.446177 10.350729 9.120975 31 C 8.969694 10.100007 10.178244 9.135219 7.873595 32 H 7.940277 8.389080 8.111463 7.339857 6.831482 33 H 9.098694 10.063281 10.119539 9.214572 8.156757 34 H 5.101004 5.995344 5.840102 4.722211 3.528049 35 H 6.800793 8.069978 8.397423 7.540837 6.166307 36 H 2.928292 4.248915 5.272147 5.287063 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244085 9.036018 8.656747 7.381736 6.399175 42 H 11.916316 12.911645 12.736542 11.525845 10.407205 43 H 11.054638 12.213243 12.312929 11.263329 10.000937 44 H 7.088609 8.245701 8.555075 7.776964 6.541119 45 H 5.419252 6.517935 6.812272 6.091302 4.901678 46 H 6.433235 7.420231 7.299541 6.144485 4.914639 47 H 6.774074 7.930427 8.086464 7.124112 5.812659 48 H 7.825990 8.928260 8.927682 7.816092 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616947 5.600278 6.417941 7.181053 7.194801 33 H 3.148162 3.671652 4.080254 4.070599 3.593797 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294816 8.306223 9.593913 10.024530 9.210571 37 H 8.335427 9.139965 10.509762 11.159157 10.518715 38 H 10.049559 10.624830 12.009947 12.843229 12.381159 39 H 8.134077 8.165250 9.447523 10.583535 10.567225 40 H 5.881361 6.107140 7.445946 8.457208 8.301737 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651460 4.732497 5.438041 5.221053 47 H 4.004022 4.723063 5.635193 5.956286 5.402156 48 H 2.662843 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026041 4.972634 0.000000 35 H 2.829464 7.117590 4.766392 3.474561 0.000000 36 H 7.850879 8.751908 8.539369 5.213389 5.205144 37 H 9.141940 8.403453 9.278346 5.631056 6.814879 38 H 11.035655 9.149329 10.906064 7.019978 8.938917 39 H 9.429225 7.386050 9.487687 5.010180 8.078586 40 H 7.113779 6.459486 7.565920 2.740068 5.624287 41 H 3.368894 5.262449 4.235593 3.170677 4.520368 42 H 3.389605 7.960967 4.837573 6.929719 6.060490 43 H 2.135754 7.984202 4.096516 6.552614 4.572661 44 H 2.806492 5.154002 2.676837 3.641806 2.556949 45 H 4.104421 4.599071 3.786383 2.555045 3.024813 46 H 4.246076 7.405854 6.245132 2.639474 3.062180 47 H 4.424373 8.587221 6.821987 3.870945 2.512267 48 H 3.062524 7.870425 5.725294 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305466 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763456 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801651 10.082770 7.316172 5.416184 42 H 11.087534 12.242286 13.914771 11.558755 9.475790 43 H 9.723458 11.167122 13.133730 11.532041 9.223430 44 H 6.023850 7.103645 9.055037 8.290353 6.096569 45 H 4.826088 5.525866 7.338624 6.660657 4.587160 46 H 5.803125 6.868283 8.444917 6.372302 4.036960 47 H 5.371103 6.958237 8.858599 7.544089 5.157607 48 H 6.700431 8.105737 9.917369 8.081575 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490522 6.393203 6.056329 4.762126 4.404013 47 H 4.891513 6.870248 5.982051 4.903851 4.822664 48 H 3.550619 5.129055 4.541985 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593938584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000013 -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 2771. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2043 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2281 256. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000052 0.000000594 0.000000212 2 9 0.000000315 0.000001066 0.000000642 3 9 -0.000000331 0.000000488 -0.000000042 4 8 -0.000000102 -0.000000003 -0.000000089 5 7 0.000000576 -0.000000085 0.000000373 6 7 0.000000730 -0.000000586 0.000000348 7 7 0.000000869 -0.000000479 0.000000551 8 7 -0.000000152 0.000000012 -0.000000177 9 7 -0.000000400 -0.000002075 -0.000001073 10 6 0.000000832 -0.000000642 0.000000280 11 6 0.000000911 -0.000000003 0.000000511 12 6 0.000000411 0.000000127 0.000000376 13 6 0.000000037 0.000000320 0.000000158 14 6 -0.000000153 0.000000603 0.000000161 15 6 -0.000000553 0.000000789 -0.000000085 16 6 -0.000000233 0.000000419 0.000000012 17 6 -0.000000077 0.000000191 0.000000014 18 6 -0.000000181 -0.000000144 -0.000000079 19 6 -0.000000618 -0.000001578 -0.000001155 20 6 -0.000000195 -0.000000526 -0.000000365 21 6 -0.000000085 -0.000000747 -0.000000297 22 6 -0.000000028 -0.000001151 -0.000000583 23 6 -0.000000259 -0.000001362 -0.000000697 24 6 -0.000000464 -0.000001159 -0.000000617 25 6 -0.000000330 -0.000000754 -0.000000554 26 6 0.000000021 0.000000564 0.000000232 27 6 -0.000000134 0.000000415 0.000000045 28 6 -0.000000167 0.000000632 0.000000112 29 6 -0.000000028 0.000000979 0.000000368 30 6 0.000000138 0.000001125 0.000000532 31 6 0.000000135 0.000000934 0.000000459 32 1 0.000000881 -0.000001041 0.000000251 33 1 0.000000832 0.000000226 0.000000713 34 1 -0.000000149 -0.000000115 -0.000000154 35 1 -0.000000004 0.000000878 0.000000337 36 1 -0.000000023 0.000000139 0.000000041 37 1 0.000000041 -0.000000553 -0.000000187 38 1 -0.000000072 -0.000001235 -0.000000560 39 1 -0.000000617 -0.000001289 -0.000000936 40 1 -0.000000483 -0.000000607 -0.000000596 41 1 -0.000000258 0.000000145 -0.000000126 42 1 -0.000000051 0.000001138 0.000000408 43 1 0.000000247 0.000001401 0.000000723 44 1 0.000000585 0.000000443 0.000000596 45 1 0.000000465 0.000000008 0.000000358 46 1 -0.000000686 0.000000536 -0.000000292 47 1 -0.000000676 0.000000983 -0.000000114 48 1 -0.000000573 0.000000980 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000031 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 DE= -3.23D-11 DEPred=-2.01D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00289 0.00323 0.00412 0.00659 Eigenvalues --- 0.00808 0.00960 0.01152 0.01347 0.01632 Eigenvalues --- 0.01805 0.01907 0.02050 0.02074 0.02079 Eigenvalues --- 0.02138 0.02149 0.02183 0.02188 0.02191 Eigenvalues --- 0.02194 0.02210 0.02219 0.02222 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02299 0.02425 Eigenvalues --- 0.02495 0.02511 0.03250 0.04619 0.04684 Eigenvalues --- 0.04969 0.05135 0.05450 0.05552 0.05599 Eigenvalues --- 0.05793 0.05955 0.06678 0.06877 0.07277 Eigenvalues --- 0.07427 0.08567 0.08591 0.09786 0.12702 Eigenvalues --- 0.14952 0.15560 0.15757 0.15900 0.15958 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16015 0.16059 0.16156 0.16808 0.18421 Eigenvalues --- 0.18963 0.19544 0.20753 0.22023 0.22214 Eigenvalues --- 0.22580 0.22906 0.23281 0.23403 0.23968 Eigenvalues --- 0.24471 0.24673 0.24888 0.24955 0.25034 Eigenvalues --- 0.25202 0.25245 0.25789 0.25991 0.27522 Eigenvalues --- 0.27794 0.29452 0.29799 0.30646 0.31516 Eigenvalues --- 0.32777 0.33693 0.34454 0.34513 0.34554 Eigenvalues --- 0.34677 0.34788 0.34838 0.35314 0.35371 Eigenvalues --- 0.35419 0.35480 0.35485 0.35502 0.35535 Eigenvalues --- 0.35750 0.35874 0.35973 0.36548 0.36895 Eigenvalues --- 0.40272 0.40366 0.40966 0.41871 0.42439 Eigenvalues --- 0.43001 0.44478 0.45512 0.46046 0.46730 Eigenvalues --- 0.46878 0.46964 0.47556 0.47732 0.48099 Eigenvalues --- 0.48159 0.48809 0.49363 0.51748 0.52425 Eigenvalues --- 0.52984 0.54072 0.54891 0.56765 0.59574 Eigenvalues --- 0.62942 0.68335 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.23838098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78020465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85928 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 -0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 -0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 0.00000 0.00000 0.00000 0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00245 0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D12 -3.10851 -0.00000 0.00000 -0.00000 -0.00000 -3.10851 D13 0.04391 -0.00000 0.00000 -0.00000 -0.00000 0.04391 D14 -1.56072 -0.00000 0.00000 0.00000 0.00000 -1.56072 D15 2.57690 -0.00000 0.00000 0.00000 0.00000 2.57690 D16 0.53678 0.00000 0.00000 0.00000 0.00000 0.53678 D17 1.54088 0.00000 0.00000 0.00001 0.00001 1.54089 D18 -0.60469 -0.00000 0.00000 0.00001 0.00001 -0.60468 D19 -2.64481 0.00000 0.00000 0.00001 0.00001 -2.64480 D20 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D23 -3.13490 -0.00000 0.00000 0.00000 0.00000 -3.13490 D24 0.00255 0.00000 0.00000 -0.00000 -0.00000 0.00255 D25 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D26 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D30 0.92757 0.00000 0.00000 0.00000 0.00000 0.92758 D31 3.04372 0.00000 0.00000 0.00000 0.00000 3.04373 D32 -1.12588 0.00000 0.00000 0.00000 0.00000 -1.12587 D33 3.05590 0.00000 0.00000 0.00000 0.00000 3.05590 D34 -1.11114 0.00000 0.00000 0.00000 0.00000 -1.11113 D35 1.00245 0.00000 0.00000 0.00000 0.00000 1.00245 D36 -1.13896 -0.00000 0.00000 0.00000 0.00000 -1.13895 D37 0.97719 -0.00000 0.00000 0.00000 0.00000 0.97720 D38 3.09078 0.00000 0.00000 0.00000 0.00000 3.09078 D39 -1.05430 -0.00000 0.00000 0.00000 0.00000 -1.05430 D40 1.07400 0.00000 0.00000 0.00000 0.00000 1.07400 D41 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D42 3.11854 -0.00000 0.00000 0.00000 0.00000 3.11854 D43 -1.03634 0.00000 0.00000 0.00000 0.00000 -1.03634 D44 1.02803 -0.00000 0.00000 0.00000 0.00000 1.02804 D45 1.01235 0.00000 0.00000 0.00000 0.00000 1.01236 D46 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D47 -1.07815 -0.00000 0.00000 0.00000 0.00000 -1.07815 D48 -0.01189 0.00000 0.00000 -0.00000 -0.00000 -0.01189 D49 -3.13819 0.00000 0.00000 -0.00000 -0.00000 -3.13819 D50 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 D51 -1.05697 0.00000 0.00000 -0.00000 -0.00000 -1.05698 D52 -2.11151 -0.00000 0.00000 -0.00000 -0.00000 -2.11151 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00730 -0.00000 0.00000 0.00000 0.00000 1.00730 D55 3.10228 -0.00000 0.00000 0.00000 0.00000 3.10228 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13037 0.00000 0.00000 0.00000 0.00000 -1.13037 D58 0.96461 0.00000 0.00000 0.00000 0.00000 0.96461 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08698 -0.00000 0.00000 0.00000 0.00000 3.08698 D61 -1.10123 -0.00000 0.00000 0.00000 0.00000 -1.10123 D62 0.98941 -0.00000 0.00000 0.00000 0.00000 0.98941 D63 2.36323 -0.00000 0.00000 -0.00001 -0.00001 2.36322 D64 -0.80572 -0.00000 0.00000 -0.00001 -0.00001 -0.80572 D65 -1.77096 -0.00000 0.00000 -0.00001 -0.00001 -1.77097 D66 1.34327 -0.00000 0.00000 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0.00000 3.13965 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13301 0.00000 0.00000 -0.00000 -0.00000 -3.13301 D99 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.136086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976634 6.695423 2 9 0 -1.994690 10.815153 2.800199 3 9 0 2.387082 9.360051 -0.035985 4 8 0 1.081035 8.426379 4.479690 5 7 0 1.111795 11.204134 5.090491 6 7 0 2.122533 10.931645 5.940624 7 7 0 2.691089 12.623272 4.552745 8 7 0 -0.489726 7.380859 6.490457 9 7 0 3.765533 4.212345 11.970360 10 6 0 3.042668 11.807434 5.578795 11 6 0 1.467782 12.209664 4.272002 12 6 0 -0.110352 10.433932 5.116217 13 6 0 -0.055247 9.193681 4.184281 14 6 0 -1.352902 8.342860 4.379058 15 6 0 -1.366155 7.118959 3.456167 16 6 0 -1.476037 7.894206 5.808494 17 6 0 -2.183961 7.277362 8.050534 18 6 0 -0.864694 7.031785 7.769192 19 6 0 2.980423 4.692412 11.260082 20 6 0 0.122873 6.437168 8.679379 21 6 0 -0.115371 6.360301 10.059256 22 6 0 0.815478 5.786653 10.908688 23 6 0 2.015173 5.282111 10.387266 24 6 0 2.268674 5.360111 9.011570 25 6 0 1.328039 5.933124 8.170862 26 6 0 0.069024 9.646631 2.734899 27 6 0 1.185426 9.289388 1.978351 28 6 0 1.299994 9.719854 0.665845 29 6 0 0.336213 10.505672 0.054438 30 6 0 -0.782279 10.869043 0.796882 31 6 0 -0.894949 10.438595 2.108465 32 1 0 4.000099 11.862401 6.079608 33 1 0 0.813040 12.606191 3.508464 34 1 0 0.897913 7.979762 5.329479 35 1 0 -2.211506 8.977333 4.142489 36 1 0 -2.733955 7.070015 8.957331 37 1 0 -1.029247 6.767000 10.479619 38 1 0 0.623768 5.734158 11.974937 39 1 0 3.197045 4.969453 8.608816 40 1 0 1.518880 5.987210 7.104927 41 1 0 1.958331 8.675358 2.423477 42 1 0 0.459795 10.823371 -0.974721 43 1 0 -1.569051 11.481932 0.371088 44 1 0 -0.941556 11.084401 4.839247 45 1 0 -0.251311 10.109635 6.148737 46 1 0 -0.485282 6.498875 3.638159 47 1 0 -2.260630 6.517193 3.635753 48 1 0 -1.365677 7.427306 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916347 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634434 4.241110 4.792580 0.000000 5 N 5.441381 3.879045 5.595333 2.844283 0.000000 6 N 5.931236 5.179514 6.185446 3.081461 1.348543 7 N 7.626783 5.319514 5.638924 4.495722 2.190271 8 N 2.553702 5.260922 7.401869 2.757460 4.375182 9 N 9.342804 12.683418 13.135879 9.004152 10.161695 10 C 7.211642 5.837824 6.159969 4.060488 2.081029 11 C 6.590638 4.012428 5.246346 3.808667 1.344522 12 C 4.083905 3.009983 5.825426 2.419677 1.444825 13 C 4.031216 2.882064 4.878862 1.402553 2.495021 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712553 3.806205 5.595034 2.957311 5.049744 16 C 1.734623 4.225018 7.157536 2.930451 4.262398 17 C 1.713046 6.333863 9.519655 4.973064 5.919748 18 C 2.540638 6.346783 8.770157 4.068362 5.337644 19 C 8.183164 11.567599 12.236831 7.970188 9.162868 20 C 3.979676 7.629914 9.467177 4.744725 6.048310 21 C 4.695249 8.721896 10.824725 6.068906 7.046793 22 C 6.069246 9.946379 11.620025 6.954904 7.955396 23 C 6.759228 10.210639 11.198753 6.757106 7.996392 24 C 6.292590 9.301338 9.893017 5.599144 7.132029 25 C 4.977813 7.982403 8.956435 4.461175 6.108928 26 C 5.260876 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648089 3.654735 28 C 7.588176 4.075548 1.343050 4.033167 4.670760 29 C 7.835389 3.614981 2.350891 4.945814 5.143073 30 C 6.922488 2.342247 3.607710 4.796000 4.704771 31 C 5.602180 1.352672 4.066159 3.684594 3.674989 32 H 7.998991 6.912941 6.801768 4.784027 3.123134 33 H 6.771943 3.404821 5.057484 4.299527 2.134907 34 H 4.096820 4.775338 5.736813 0.977314 3.240284 35 H 2.843562 2.286118 6.225201 3.355306 4.111166 36 H 2.447720 7.244505 10.599482 6.036815 6.843478 37 H 4.419107 8.734593 11.356634 6.573125 7.301707 38 H 6.765909 10.809655 12.669594 7.977209 8.806498 39 H 7.118193 9.739936 9.729644 5.785976 7.456416 40 H 4.921999 7.361039 7.944964 3.610142 5.607136 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112027 43 H 7.364208 2.554670 4.507669 5.765411 5.434783 44 H 4.146787 2.310693 6.149885 3.359350 2.072127 45 H 3.494263 3.840551 6.765632 2.719230 2.043496 46 H 4.204413 4.648736 5.471392 2.622364 5.176812 47 H 3.462220 4.386495 6.569987 3.940044 5.954572 48 H 4.608843 3.468014 4.877594 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442330 6.430801 0.000000 9 N 9.176391 11.265839 7.627323 0.000000 10 C 1.320824 1.357194 5.736158 9.952890 0.000000 11 C 2.201438 1.321502 5.663103 11.335849 2.085608 12 C 2.431695 3.599831 3.369527 10.035432 3.470162 13 C 3.293628 4.409106 2.965391 10.001754 4.286427 14 C 4.606402 5.891176 2.475585 10.044272 5.723956 15 C 5.734113 6.925400 3.169169 10.357322 6.776804 16 C 4.710966 6.426967 1.304380 8.888124 5.982041 17 C 6.029212 8.036130 2.305425 7.756020 7.344978 18 C 5.241764 7.365720 1.377540 6.858430 6.547682 19 C 8.243824 10.390891 6.482207 1.162479 9.105188 20 C 5.630252 7.867192 2.461140 5.389747 6.854092 21 C 6.547406 8.799016 3.730685 4.829850 7.727807 22 C 7.270556 9.521306 4.875020 3.508335 8.343737 23 C 7.190367 9.401656 5.085704 2.591206 8.170495 24 C 6.363493 8.533056 4.248318 3.508902 7.345133 25 C 5.530858 7.727014 2.867746 4.831008 6.645772 26 C 4.018063 4.363505 4.421553 11.335315 4.647512 27 C 4.390305 4.473176 5.177617 11.501024 4.770020 28 C 5.474332 5.047076 6.526875 12.814195 5.615334 29 C 6.166001 5.501312 7.202011 13.905229 6.287924 30 C 5.907616 5.408152 6.683547 13.778273 6.194956 31 C 4.902421 4.858701 5.358713 12.559588 5.424180 32 H 2.100209 2.150289 6.357008 9.658123 1.081901 33 H 3.230214 2.148926 6.155776 12.279151 3.145715 34 H 3.253737 5.037954 1.905806 8.155855 4.394680 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899143 8.925813 3.349426 7.712844 8.199209 37 H 6.919570 9.124946 4.072017 5.633692 8.124318 38 H 8.103894 10.335503 5.833611 3.490935 9.145840 39 H 6.619785 8.676903 4.888211 3.492329 7.480832 40 H 5.115412 7.205902 2.520779 5.645355 6.206933 41 H 4.181879 4.544969 4.920268 10.692400 4.576212 42 H 7.113257 6.226652 8.275347 14.906666 7.112537 43 H 6.704501 6.077640 7.445160 14.691759 6.963771 44 H 3.259603 3.955542 4.080057 10.965154 4.116279 45 H 2.520743 4.186081 2.760404 9.208928 3.749354 46 H 5.634846 6.959456 2.985551 9.629290 6.662829 47 H 6.634149 7.914833 3.468624 10.540049 7.738671 48 H 6.076895 6.932249 4.175801 11.318451 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379862 1.552341 0.000000 14 C 4.787472 2.541636 1.563887 0.000000 15 C 5.883202 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965561 2.518997 1.503243 2.479218 17 C 7.206951 4.782678 4.811613 3.912248 4.669273 18 C 6.669423 4.379715 4.263869 3.667461 4.342954 19 C 10.374508 8.959074 8.918726 8.913583 9.256456 20 C 7.386167 5.359537 5.275983 4.929739 5.473937 21 C 8.379363 6.405320 6.522805 6.142204 6.763196 22 C 9.258843 7.483788 7.588389 7.339764 7.878746 23 C 9.256731 7.670923 7.619976 7.537286 7.927643 24 C 8.367873 6.824748 6.587836 6.593388 6.867899 25 C 7.390236 5.626464 5.332686 5.231830 5.558169 26 C 3.299750 2.514497 1.523586 2.534748 2.994844 27 C 3.724053 3.582628 2.532698 3.619726 3.661320 28 C 4.385393 4.722796 3.806958 4.766752 4.653913 29 C 4.687417 5.081946 4.350881 5.121836 5.093097 30 C 4.351608 4.392888 3.848361 4.420316 4.634202 31 C 3.660611 3.108406 2.562015 3.123687 3.613630 32 H 3.130601 4.456956 5.211542 6.628247 7.627540 33 H 1.081162 2.855913 3.585510 4.860580 5.904349 34 H 4.397167 2.661772 1.921872 2.470082 3.062072 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125447 5.740504 5.870898 4.948538 5.668870 37 H 8.625094 6.561770 6.816798 6.309115 7.040331 38 H 10.098502 8.346786 8.551238 8.271029 8.857026 39 H 8.615043 7.279949 6.928060 7.069140 7.210615 40 H 6.837178 5.136409 4.614055 4.607231 4.787247 41 H 4.018582 3.823988 2.724626 3.859937 3.813271 42 H 5.519597 6.129948 5.434746 6.172662 6.057188 43 H 4.996907 5.073693 4.697673 5.095519 5.347374 44 H 2.718988 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068716 4.220177 2.783012 2.168404 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862984 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227268 0.000000 21 C 4.719455 3.025727 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158061 3.762393 2.485251 3.716587 1.401812 26 C 3.860724 6.240621 5.749204 10.281015 6.755767 27 C 4.868256 7.229967 6.544738 10.512123 7.359887 28 C 6.122596 8.522755 7.897413 11.846387 8.739472 29 C 6.573672 8.983920 8.545612 12.897763 9.538754 30 C 5.869174 8.214643 7.958922 12.719561 9.088155 31 C 4.527891 6.852966 6.606897 11.479949 7.760431 32 H 6.768172 7.946681 7.060861 8.904257 7.157154 33 H 5.721261 7.616354 7.214055 11.287738 8.079080 34 H 2.423306 4.170786 3.155573 7.093347 3.768569 35 H 2.118879 4.261863 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215236 6.603770 2.939254 37 H 4.825933 2.737569 2.728297 4.581538 2.162645 38 H 6.862945 5.066138 4.646251 2.673963 3.406732 39 H 6.183339 5.881611 4.632052 2.674488 3.407301 40 H 3.779802 4.033571 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746492 6.893091 42 H 7.638027 10.050814 9.622183 13.915194 10.609144 43 H 6.515045 8.776697 8.662093 13.614899 9.866100 44 H 3.376752 5.133175 5.001417 9.872516 6.121797 45 H 2.554182 3.920936 3.532034 8.118883 4.475620 46 H 2.763856 4.791723 4.182509 8.565520 5.078145 47 H 2.689341 4.480405 4.393035 9.430210 5.579037 48 H 3.434343 5.703702 5.399227 10.233799 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029954 9.070140 9.021931 7.912604 6.702607 27 C 8.693253 9.599840 9.351823 8.128887 7.045000 28 C 10.076013 10.982744 10.710326 9.465560 8.406271 29 C 10.839023 11.845403 11.699223 10.509110 9.368471 30 C 10.323037 11.429441 11.446178 10.350736 9.120982 31 C 8.969688 10.100002 10.178245 9.135226 7.873601 32 H 7.940265 8.389073 8.111478 7.339892 6.831514 33 H 9.098680 10.063271 10.119545 9.214593 8.156777 34 H 5.100999 5.995339 5.840103 4.722218 3.528058 35 H 6.800792 8.069976 8.397423 7.540839 6.166309 36 H 2.928295 4.248916 5.272146 5.287060 4.290787 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244080 9.036013 8.656748 7.381743 6.399183 42 H 11.916311 12.911640 12.736542 11.525852 10.407211 43 H 11.054632 12.213238 12.312930 11.263336 10.000943 44 H 7.088596 8.245691 8.555076 7.776975 6.541129 45 H 5.419238 6.517925 6.812273 6.091314 4.901691 46 H 6.433236 7.420231 7.299537 6.144477 4.914632 47 H 6.774079 7.930430 8.086461 7.124103 5.812650 48 H 7.825991 8.928260 8.927679 7.816087 6.534620 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616945 5.600275 6.417936 7.181047 7.194796 33 H 3.148168 3.671662 4.080263 4.070606 3.593800 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053598 4.100529 36 H 7.294813 8.306222 9.593912 10.024529 9.210569 37 H 8.335415 9.139954 10.509751 11.159146 10.518704 38 H 10.049551 10.624822 12.009938 12.843221 12.381151 39 H 8.134089 8.165263 9.447535 10.583547 10.567237 40 H 5.881376 6.107155 7.445960 8.457221 8.301750 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991346 4.929890 4.986182 4.051229 45 H 3.459953 4.486551 5.711443 6.135349 5.431480 46 H 3.321369 3.651463 4.732501 5.438044 5.221055 47 H 4.004023 4.723065 5.635196 5.956289 5.402157 48 H 2.662845 3.187464 3.923784 4.232163 3.844613 31 32 33 34 35 31 C 0.000000 32 H 6.462096 0.000000 33 H 3.094461 4.161893 0.000000 34 H 4.431156 5.026046 4.972640 0.000000 35 H 2.829464 7.117590 4.766391 3.474561 0.000000 36 H 7.850875 8.751899 8.539355 5.213388 5.205144 37 H 9.141929 8.403424 9.278318 5.631045 6.814875 38 H 11.035646 9.149310 10.906046 7.019971 8.938915 39 H 9.429236 7.386104 9.487721 5.010192 8.078589 40 H 7.113792 6.459536 7.565955 2.740087 5.624291 41 H 3.368894 5.262447 4.235604 3.170676 4.520369 42 H 3.389605 7.960961 4.837579 6.929719 6.060491 43 H 2.135754 7.984196 4.096516 6.552614 4.572661 44 H 2.806493 5.154002 2.676834 3.641806 2.556947 45 H 4.104422 4.599072 3.786381 2.555045 3.024814 46 H 4.246078 7.405857 6.245139 2.639473 3.062180 47 H 4.424375 8.587224 6.821990 3.870944 2.512266 48 H 3.062526 7.870425 5.725300 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707946 2.456664 0.000000 39 H 6.301633 4.959095 4.305496 0.000000 40 H 4.763452 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801640 10.082762 7.316185 5.416200 42 H 11.087533 12.242275 13.914763 11.558767 9.475802 43 H 9.723455 11.167111 13.133722 11.532052 9.223441 44 H 6.023837 7.103621 9.055021 8.290371 6.096590 45 H 4.826076 5.525842 7.338608 6.660677 4.587185 46 H 5.803131 6.868287 8.444919 6.372292 4.036948 47 H 5.371112 6.958248 8.858605 7.544076 5.157591 48 H 6.700436 8.105740 9.917370 8.081568 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986162 4.529483 0.000000 45 H 4.562590 7.194355 6.082833 1.772392 0.000000 46 H 3.490526 6.393207 6.056332 4.762125 4.404013 47 H 4.891515 6.870251 5.982052 4.903849 4.822664 48 H 3.550621 5.129058 4.541988 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593240717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000008 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 3.66D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2789 367. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 0.000000583 0.000000265 2 9 0.000000356 0.000001050 0.000000633 3 9 -0.000000308 0.000000473 -0.000000066 4 8 -0.000000100 0.000000002 -0.000000129 5 7 0.000000695 -0.000000109 0.000000453 6 7 0.000000555 -0.000000477 0.000000215 7 7 0.000001008 -0.000000342 0.000000423 8 7 -0.000000116 -0.000000034 -0.000000073 9 7 -0.000000455 -0.000002035 -0.000001129 10 6 0.000000819 -0.000000803 0.000000413 11 6 0.000000685 -0.000000206 0.000000595 12 6 0.000000514 0.000000216 0.000000359 13 6 0.000000083 0.000000422 0.000000156 14 6 -0.000000169 0.000000502 0.000000087 15 6 -0.000000542 0.000000842 -0.000000078 16 6 -0.000000202 0.000000449 0.000000152 17 6 -0.000000046 0.000000167 -0.000000004 18 6 -0.000000122 -0.000000077 -0.000000216 19 6 -0.000000320 -0.000001759 -0.000000884 20 6 -0.000000225 -0.000000530 -0.000000415 21 6 -0.000000110 -0.000000700 -0.000000352 22 6 -0.000000232 -0.000001102 -0.000000523 23 6 -0.000000324 -0.000001320 -0.000000757 24 6 -0.000000438 -0.000001094 -0.000000831 25 6 -0.000000416 -0.000000734 -0.000000589 26 6 0.000000019 0.000000550 0.000000221 27 6 -0.000000147 0.000000410 0.000000072 28 6 -0.000000195 0.000000642 0.000000126 29 6 -0.000000006 0.000000976 0.000000346 30 6 0.000000123 0.000001125 0.000000576 31 6 0.000000105 0.000000928 0.000000465 32 1 0.000000932 -0.000001020 0.000000255 33 1 0.000000854 0.000000251 0.000000687 34 1 -0.000000152 -0.000000171 -0.000000087 35 1 -0.000000024 0.000000882 0.000000325 36 1 -0.000000048 0.000000117 0.000000029 37 1 0.000000039 -0.000000598 -0.000000185 38 1 -0.000000081 -0.000001274 -0.000000526 39 1 -0.000000567 -0.000001274 -0.000000929 40 1 -0.000000458 -0.000000578 -0.000000564 41 1 -0.000000273 0.000000146 -0.000000130 42 1 -0.000000053 0.000001138 0.000000401 43 1 0.000000246 0.000001404 0.000000716 44 1 0.000000569 0.000000431 0.000000615 45 1 0.000000472 0.000000027 0.000000317 46 1 -0.000000676 0.000000541 -0.000000284 47 1 -0.000000678 0.000000982 -0.000000112 48 1 -0.000000570 0.000000981 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000597 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 0.000000041 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= -1.50D-11 DEPred=-3.14D-12 R= 4.79D+00 Trust test= 4.79D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00296 0.00323 0.00416 0.00671 Eigenvalues --- 0.00804 0.00955 0.01138 0.01355 0.01631 Eigenvalues --- 0.01806 0.01908 0.02047 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02188 0.02192 Eigenvalues --- 0.02195 0.02210 0.02219 0.02222 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02299 0.02422 Eigenvalues --- 0.02495 0.02510 0.03245 0.04614 0.04683 Eigenvalues --- 0.04941 0.05132 0.05450 0.05554 0.05599 Eigenvalues --- 0.05767 0.05943 0.06682 0.06872 0.07272 Eigenvalues --- 0.07434 0.08563 0.08589 0.09773 0.12714 Eigenvalues --- 0.15016 0.15552 0.15755 0.15888 0.15957 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16016 0.16060 0.16160 0.16825 0.18361 Eigenvalues --- 0.18960 0.19525 0.20738 0.22019 0.22155 Eigenvalues --- 0.22483 0.22904 0.23291 0.23402 0.23975 Eigenvalues --- 0.24454 0.24676 0.24893 0.24952 0.25035 Eigenvalues --- 0.25198 0.25253 0.25792 0.25973 0.27587 Eigenvalues --- 0.27805 0.29456 0.29813 0.30666 0.31504 Eigenvalues --- 0.32792 0.33701 0.34453 0.34514 0.34554 Eigenvalues --- 0.34669 0.34788 0.34835 0.35316 0.35375 Eigenvalues --- 0.35419 0.35480 0.35486 0.35502 0.35544 Eigenvalues --- 0.35750 0.35875 0.35973 0.36550 0.36900 Eigenvalues --- 0.40254 0.40368 0.40969 0.41873 0.42435 Eigenvalues --- 0.43003 0.44469 0.45513 0.45982 0.46715 Eigenvalues --- 0.46902 0.46966 0.47566 0.47743 0.48100 Eigenvalues --- 0.48186 0.48838 0.49333 0.51697 0.52361 Eigenvalues --- 0.52992 0.54059 0.54867 0.56759 0.59592 Eigenvalues --- 0.62946 0.68328 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.34804533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74718170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 -0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.271508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976629 6.695424 2 9 0 -1.994689 10.815161 2.800201 3 9 0 2.387069 9.360036 -0.035991 4 8 0 1.081031 8.426381 4.479690 5 7 0 1.111805 11.204131 5.090490 6 7 0 2.122533 10.931642 5.940635 7 7 0 2.691117 12.623245 4.552738 8 7 0 -0.489728 7.380868 6.490461 9 7 0 3.765541 4.212360 11.970360 10 6 0 3.042680 11.807418 5.578801 11 6 0 1.467809 12.209645 4.271990 12 6 0 -0.110349 10.433938 5.116216 13 6 0 -0.055250 9.193685 4.184282 14 6 0 -1.352906 8.342868 4.379062 15 6 0 -1.366164 7.118967 3.456171 16 6 0 -1.476040 7.894213 5.808498 17 6 0 -2.183967 7.277353 8.050533 18 6 0 -0.864697 7.031786 7.769193 19 6 0 2.980429 4.692424 11.260083 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115393 6.360259 10.059252 22 6 0 0.815459 5.786614 10.908683 23 6 0 2.015176 5.282119 10.387267 24 6 0 2.268696 5.360163 9.011576 25 6 0 1.328059 5.933171 8.170869 26 6 0 0.069020 9.646631 2.734899 27 6 0 1.185419 9.289382 1.978348 28 6 0 1.299984 9.719845 0.665840 29 6 0 0.336205 10.505666 0.054435 30 6 0 -0.782283 10.869042 0.796881 31 6 0 -0.894951 10.438598 2.108466 32 1 0 4.000108 11.862382 6.079621 33 1 0 0.813077 12.606169 3.508441 34 1 0 0.897909 7.979766 5.329481 35 1 0 -2.211509 8.977343 4.142495 36 1 0 -2.733962 7.070001 8.957328 37 1 0 -1.029287 6.766920 10.479611 38 1 0 0.623732 5.734084 11.974927 39 1 0 3.197085 4.969542 8.608827 40 1 0 1.518916 5.987290 7.104938 41 1 0 1.958322 8.675350 2.423474 42 1 0 0.459785 10.823362 -0.974726 43 1 0 -1.569055 11.481934 0.371088 44 1 0 -0.941548 11.084412 4.839243 45 1 0 -0.251311 10.109644 6.148736 46 1 0 -0.485291 6.498882 3.638160 47 1 0 -2.260639 6.517203 3.635760 48 1 0 -1.365689 7.427314 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916354 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441395 3.879050 5.595337 2.844278 0.000000 6 N 5.931242 5.179519 6.185466 3.081464 1.348543 7 N 7.626798 5.319524 5.638920 4.495706 2.190271 8 N 2.553702 5.260921 7.401868 2.757459 4.375176 9 N 9.342805 12.683416 13.135876 9.004149 10.161683 10 C 7.211650 5.837832 6.159984 4.060482 2.081029 11 C 6.590656 4.012436 5.246334 3.808651 1.344522 12 C 4.083919 3.009982 5.825427 2.419677 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712545 3.806204 5.595029 2.957311 5.049742 16 C 1.734623 4.225019 7.157535 2.930452 4.262398 17 C 1.713046 6.333869 9.519654 4.973067 5.919760 18 C 2.540638 6.346786 8.770156 4.068364 5.337647 19 C 8.183165 11.567597 12.236828 7.970186 9.162858 20 C 3.979676 7.629915 9.467176 4.744726 6.048309 21 C 4.695247 8.721910 10.824736 6.068920 7.046822 22 C 6.069245 9.946391 11.620034 6.954915 7.955419 23 C 6.759229 10.210638 11.198751 6.757105 7.996384 24 C 6.292592 9.301325 9.893001 5.599128 7.131990 25 C 4.977815 7.982390 8.956420 4.461156 6.108888 26 C 5.260880 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648090 3.654737 28 C 7.588177 4.075548 1.343050 4.033168 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143078 30 C 6.922491 2.342247 3.607710 4.796000 4.704777 31 C 5.602185 1.352672 4.066159 3.684594 3.674994 32 H 7.998996 6.912949 6.801790 4.784024 3.123134 33 H 6.771966 3.404830 5.057453 4.299506 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240277 35 H 2.843564 2.286119 6.225200 3.355306 4.111167 36 H 2.447719 7.244512 10.599481 6.036819 6.843493 37 H 4.419105 8.734621 11.356656 6.573150 7.301764 38 H 6.765908 10.809675 12.669611 7.977227 8.806538 39 H 7.118195 9.739914 9.729617 5.785948 7.456353 40 H 4.922002 7.361013 7.944934 3.610102 5.607064 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112033 43 H 7.364212 2.554670 4.507669 5.765411 5.434789 44 H 4.146809 2.310691 6.149884 3.359350 2.072128 45 H 3.494277 3.840548 6.765634 2.719231 2.043495 46 H 4.204406 4.648733 5.471384 2.622364 5.176808 47 H 3.462207 4.386495 6.569981 3.940044 5.954571 48 H 4.608836 3.468011 4.877589 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442321 6.430790 0.000000 9 N 9.176373 11.265811 7.627323 0.000000 10 C 1.320824 1.357194 5.736146 9.952862 0.000000 11 C 2.201438 1.321502 5.663095 11.335830 2.085608 12 C 2.431695 3.599831 3.369527 10.035430 3.470162 13 C 3.293632 4.409101 2.965390 10.001753 4.286426 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734114 6.925393 3.169172 10.357325 6.776801 16 C 4.710963 6.426965 1.304380 8.888125 5.982037 17 C 6.029216 8.036142 2.305425 7.756021 7.344983 18 C 5.241760 7.365719 1.377540 6.858431 6.547677 19 C 8.243807 10.390866 6.482207 1.162479 9.105162 20 C 5.630245 7.867184 2.461140 5.389747 6.854082 21 C 6.547432 8.799044 3.730688 4.829850 7.727833 22 C 7.270575 9.521326 4.875022 3.508335 8.343754 23 C 7.190353 9.401636 5.085704 2.591206 8.170473 24 C 6.363445 8.532997 4.248315 3.508902 7.345072 25 C 5.530809 7.726958 2.867742 4.831009 6.645714 26 C 4.018074 4.363503 4.421553 11.335313 4.647519 27 C 4.390321 4.473170 5.177615 11.501021 4.770030 28 C 5.474349 5.047074 6.526874 12.814192 5.615348 29 C 6.166017 5.501316 7.202010 13.905226 6.287940 30 C 5.907629 5.408160 6.683547 13.778271 6.194970 31 C 4.902431 4.858707 5.358713 12.559586 5.424190 32 H 2.100209 2.150289 6.356994 9.658088 1.081901 33 H 3.230214 2.148926 6.155771 12.279135 3.145715 34 H 3.253734 5.037938 1.905805 8.155853 4.394669 35 H 5.082963 6.123450 3.320573 10.941008 6.138306 36 H 6.899149 8.925829 3.349426 7.712847 8.199217 37 H 6.919624 9.125009 4.072024 5.633691 8.124376 38 H 8.103931 10.335546 5.833615 3.490935 9.145880 39 H 6.619710 8.676810 4.888206 3.492330 7.480738 40 H 5.115327 7.205809 2.520772 5.645355 6.206838 41 H 4.181895 4.544956 4.920266 10.692397 4.576218 42 H 7.113274 6.226658 8.275346 14.906663 7.112554 43 H 6.704513 6.077652 7.445160 14.691757 6.963786 44 H 3.259600 3.955546 4.080061 10.965155 4.116279 45 H 2.520739 4.186082 2.760405 9.208928 3.749352 46 H 5.634847 6.959442 2.985555 9.629294 6.662823 47 H 6.634149 7.914827 3.468626 10.540053 7.738668 48 H 6.076900 6.932243 4.175803 11.318454 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965564 2.518998 1.503243 2.479218 17 C 7.206966 4.782692 4.811618 3.912248 4.669267 18 C 6.669426 4.379723 4.263872 3.667461 4.342952 19 C 10.374491 8.959073 8.918725 8.913584 9.256459 20 C 7.386163 5.359541 5.275984 4.929739 5.473937 21 C 8.379394 6.405349 6.522821 6.142209 6.763190 22 C 9.258865 7.483810 7.588401 7.339767 7.878742 23 C 9.256718 7.670924 7.619976 7.537286 7.927646 24 C 8.367826 6.824726 6.587821 6.593384 6.867906 25 C 7.390190 5.626440 5.332670 5.231826 5.558176 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724040 3.582629 2.532698 3.619725 3.661316 28 C 4.385383 4.722797 3.806959 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121834 5.093092 30 C 4.351610 4.392887 3.848361 4.420315 4.634199 31 C 3.660612 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627539 33 H 1.081162 2.855913 3.585498 4.860576 5.904338 34 H 4.397152 2.661771 1.921872 2.470082 3.062074 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125467 5.740520 5.870903 4.948537 5.668862 37 H 8.625156 6.561820 6.816826 6.309124 7.040322 38 H 10.098544 8.346821 8.551258 8.271034 8.857020 39 H 8.614967 7.279909 6.928035 7.069134 7.210627 40 H 6.837098 5.136360 4.614022 4.607223 4.787263 41 H 4.018564 3.823989 2.724626 3.859935 3.813266 42 H 5.519594 6.129948 5.434746 6.172661 6.057183 43 H 4.996913 5.073692 4.697673 5.095519 5.347371 44 H 2.718993 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068703 4.220177 2.783010 2.168403 1.092503 47 H 6.834473 4.707050 3.511151 2.170146 1.092913 48 H 5.862976 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942209 3.762445 2.451167 2.423812 25 C 4.158059 3.762396 2.485252 3.716588 1.401812 26 C 3.860724 6.240625 5.749205 10.281013 6.755767 27 C 4.868255 7.229969 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846384 8.739471 29 C 6.573671 8.983922 8.545613 12.897761 9.538754 30 C 5.869174 8.214646 7.958923 12.719560 9.088156 31 C 4.527891 6.852970 6.606900 11.479947 7.760432 32 H 6.768166 7.946682 7.060852 8.904225 7.157139 33 H 5.721263 7.616374 7.214061 11.287725 8.079080 34 H 2.423306 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825938 2.737562 2.728298 4.581538 2.162646 38 H 6.862947 5.066134 4.646251 2.673963 3.406732 39 H 6.183336 5.881615 4.632053 2.674489 3.407301 40 H 3.779798 4.033578 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622183 13.915192 10.609144 43 H 6.515045 8.776702 8.662095 13.614898 9.866101 44 H 3.376760 5.133195 5.001429 9.872517 6.121805 45 H 2.554184 3.920952 3.532044 8.118884 4.475627 46 H 2.763856 4.791717 4.182507 8.565524 5.078145 47 H 2.689339 4.480394 4.393031 9.430213 5.579035 48 H 3.434342 5.703697 5.399226 10.233803 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029969 9.070152 9.021930 7.912589 6.702591 27 C 8.693266 9.599850 9.351821 8.128871 7.044984 28 C 10.076025 10.982754 10.710324 9.465545 8.406256 29 C 10.839035 11.845414 11.699222 10.509096 9.368456 30 C 10.323050 11.429453 11.446177 10.350722 9.120968 31 C 8.969702 10.100014 10.178245 9.135213 7.873587 32 H 7.940287 8.389087 8.111450 7.339823 6.831449 33 H 9.098713 10.063296 10.119535 9.214550 8.156736 34 H 5.101011 5.995349 5.840101 4.722204 3.528040 35 H 6.800797 8.069980 8.397423 7.540834 6.166305 36 H 2.928289 4.248913 5.272149 5.287067 4.290794 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244091 9.036023 8.656746 7.381727 6.399166 42 H 11.916323 12.911651 12.736541 11.525837 10.407197 43 H 11.054646 12.213250 12.312930 11.263323 10.000930 44 H 7.088628 8.245716 8.555080 7.776957 6.541110 45 H 5.419271 6.517951 6.812276 6.091294 4.901668 46 H 6.433230 7.420227 7.299540 6.144488 4.914643 47 H 6.774065 7.930419 8.086462 7.124116 5.812664 48 H 7.825987 8.928257 8.927682 7.816094 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616954 5.600289 6.417956 7.181067 7.194813 33 H 3.148150 3.671634 4.080235 4.070587 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294817 8.306223 9.593913 10.024530 9.210573 37 H 8.335442 9.139978 10.509775 11.159170 10.518730 38 H 10.049570 10.624840 12.009956 12.843239 12.381170 39 H 8.134064 8.165235 9.447508 10.583521 10.567212 40 H 5.881345 6.107123 7.445930 8.457193 8.301723 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651457 4.732493 5.438038 5.221051 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662842 3.187460 3.923779 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462108 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026037 4.972624 0.000000 35 H 2.829464 7.117590 4.766395 3.474561 0.000000 36 H 7.850880 8.751903 8.539380 5.213390 5.205144 37 H 9.141955 8.403479 9.278381 5.631068 6.814885 38 H 11.035666 9.149348 10.906090 7.019987 8.938921 39 H 9.429212 7.385998 9.487650 5.010167 8.078581 40 H 7.113764 6.459434 7.565881 2.740047 5.624282 41 H 3.368894 5.262459 4.235573 3.170676 4.520368 42 H 3.389605 7.960983 4.837561 6.929719 6.060490 43 H 2.135754 7.984213 4.096515 6.552614 4.572661 44 H 2.806491 5.154002 2.676843 3.641808 2.556951 45 H 4.104420 4.599068 3.786386 2.555047 3.024811 46 H 4.246075 7.405853 6.245121 2.639475 3.062180 47 H 4.424373 8.587220 6.821983 3.870945 2.512267 48 H 3.062523 7.870428 5.725286 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305455 0.000000 38 H 4.707939 2.456662 0.000000 39 H 6.301643 4.959094 4.305496 0.000000 40 H 4.763463 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801663 10.082779 7.316156 5.416166 42 H 11.087534 12.242299 13.914781 11.558741 9.475775 43 H 9.723460 11.167137 13.133741 11.532028 9.223416 44 H 6.023858 7.103675 9.055059 8.290337 6.096549 45 H 4.826093 5.525897 7.338646 6.660640 4.587137 46 H 5.803123 6.868277 8.444911 6.372308 4.036969 47 H 5.371099 6.958225 8.858588 7.544098 5.157620 48 H 6.700429 8.105734 9.917366 8.081578 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082831 1.772392 0.000000 46 H 3.490519 6.393200 6.056328 4.762127 4.404013 47 H 4.891510 6.870247 5.982050 4.903853 4.822663 48 H 3.550618 5.129053 4.541984 4.412032 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595131323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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 3.89D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2865 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000055 0.000000605 0.000000181 2 9 0.000000274 0.000001084 0.000000647 3 9 -0.000000348 0.000000501 -0.000000029 4 8 -0.000000121 -0.000000002 -0.000000129 5 7 0.000000453 -0.000000099 0.000000251 6 7 0.000000890 -0.000000621 0.000000530 7 7 0.000000742 -0.000000599 0.000000588 8 7 -0.000000228 0.000000100 -0.000000207 9 7 -0.000000482 -0.000002024 -0.000001149 10 6 0.000000828 -0.000000580 0.000000149 11 6 0.000001113 0.000000220 0.000000541 12 6 0.000000355 -0.000000007 0.000000382 13 6 0.000000060 0.000000291 0.000000178 14 6 -0.000000143 0.000000675 0.000000215 15 6 -0.000000552 0.000000736 -0.000000089 16 6 -0.000000181 0.000000375 -0.000000107 17 6 -0.000000066 0.000000199 -0.000000011 18 6 -0.000000216 -0.000000247 0.000000058 19 6 -0.000000246 -0.000001813 -0.000000822 20 6 -0.000000192 -0.000000513 -0.000000294 21 6 -0.000000097 -0.000000741 -0.000000399 22 6 -0.000000158 -0.000001067 -0.000000543 23 6 -0.000000451 -0.000001255 -0.000000793 24 6 -0.000000463 -0.000001154 -0.000000842 25 6 -0.000000355 -0.000000744 -0.000000543 26 6 0.000000025 0.000000558 0.000000249 27 6 -0.000000111 0.000000420 0.000000004 28 6 -0.000000165 0.000000622 0.000000126 29 6 -0.000000042 0.000000984 0.000000378 30 6 0.000000160 0.000001125 0.000000481 31 6 0.000000153 0.000000947 0.000000446 32 1 0.000000842 -0.000001052 0.000000242 33 1 0.000000808 0.000000205 0.000000734 34 1 -0.000000178 -0.000000082 -0.000000148 35 1 0.000000009 0.000000883 0.000000339 36 1 0.000000022 0.000000145 0.000000042 37 1 0.000000071 -0.000000539 -0.000000192 38 1 -0.000000034 -0.000001243 -0.000000523 39 1 -0.000000582 -0.000001323 -0.000000908 40 1 -0.000000499 -0.000000625 -0.000000587 41 1 -0.000000247 0.000000145 -0.000000122 42 1 -0.000000048 0.000001135 0.000000418 43 1 0.000000245 0.000001400 0.000000731 44 1 0.000000597 0.000000446 0.000000562 45 1 0.000000460 0.000000036 0.000000407 46 1 -0.000000696 0.000000535 -0.000000298 47 1 -0.000000685 0.000000975 -0.000000120 48 1 -0.000000576 0.000000982 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000057 Search for a local minimum. Step number 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= 3.50D-11 DEPred=-1.27D-11 R=-2.75D+00 Trust test=-2.75D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00288 0.00323 0.00412 0.00647 Eigenvalues --- 0.00808 0.00962 0.01152 0.01349 0.01632 Eigenvalues --- 0.01805 0.01909 0.02049 0.02074 0.02079 Eigenvalues --- 0.02138 0.02150 0.02183 0.02189 0.02191 Eigenvalues --- 0.02194 0.02210 0.02219 0.02222 0.02237 Eigenvalues --- 0.02245 0.02262 0.02269 0.02298 0.02425 Eigenvalues --- 0.02495 0.02512 0.03249 0.04622 0.04682 Eigenvalues --- 0.04976 0.05139 0.05451 0.05553 0.05597 Eigenvalues --- 0.05804 0.05967 0.06684 0.06878 0.07283 Eigenvalues --- 0.07430 0.08559 0.08594 0.09797 0.12705 Eigenvalues --- 0.14964 0.15554 0.15758 0.15897 0.15958 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16016 0.16062 0.16160 0.16808 0.18436 Eigenvalues --- 0.18967 0.19526 0.20742 0.22024 0.22220 Eigenvalues --- 0.22605 0.22905 0.23283 0.23404 0.23972 Eigenvalues --- 0.24473 0.24677 0.24891 0.24951 0.25036 Eigenvalues --- 0.25196 0.25252 0.25791 0.26006 0.27544 Eigenvalues --- 0.27790 0.29452 0.29799 0.30653 0.31501 Eigenvalues --- 0.32777 0.33701 0.34455 0.34512 0.34554 Eigenvalues --- 0.34683 0.34789 0.34836 0.35318 0.35377 Eigenvalues --- 0.35419 0.35480 0.35487 0.35502 0.35547 Eigenvalues --- 0.35748 0.35876 0.35974 0.36569 0.36897 Eigenvalues --- 0.40262 0.40370 0.41012 0.41877 0.42440 Eigenvalues --- 0.42994 0.44499 0.45513 0.45990 0.46713 Eigenvalues --- 0.46884 0.46962 0.47565 0.47744 0.48100 Eigenvalues --- 0.48207 0.48826 0.49322 0.51722 0.52487 Eigenvalues --- 0.52935 0.54042 0.54883 0.56727 0.59572 Eigenvalues --- 0.62885 0.68360 1.26377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.76270559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76428033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.158258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976636 6.695423 2 9 0 -1.994689 10.815152 2.800199 3 9 0 2.387086 9.360056 -0.035983 4 8 0 1.081036 8.426379 4.479691 5 7 0 1.111792 11.204136 5.090490 6 7 0 2.122534 10.931647 5.940620 7 7 0 2.691078 12.623282 4.552746 8 7 0 -0.489725 7.380856 6.490456 9 7 0 3.765529 4.212338 11.970361 10 6 0 3.042664 11.807442 5.578791 11 6 0 1.467773 12.209670 4.272004 12 6 0 -0.110353 10.433930 5.116218 13 6 0 -0.055246 9.193680 4.184281 14 6 0 -1.352900 8.342857 4.379057 15 6 0 -1.366152 7.118956 3.456166 16 6 0 -1.476036 7.894203 5.808493 17 6 0 -2.183959 7.277364 8.050535 18 6 0 -0.864693 7.031785 7.769191 19 6 0 2.980420 4.692406 11.260083 20 6 0 0.122873 6.437167 8.679379 21 6 0 -0.115365 6.360314 10.059258 22 6 0 0.815484 5.786665 10.908690 23 6 0 2.015171 5.282107 10.387266 24 6 0 2.268666 5.360093 9.011568 25 6 0 1.328032 5.933107 8.170860 26 6 0 0.069026 9.646630 2.734900 27 6 0 1.185429 9.289389 1.978352 28 6 0 1.299997 9.719857 0.665846 29 6 0 0.336215 10.505674 0.054440 30 6 0 -0.782277 10.869043 0.796883 31 6 0 -0.894947 10.438595 2.108466 32 1 0 4.000096 11.862411 6.079602 33 1 0 0.813027 12.606197 3.508469 34 1 0 0.897914 7.979760 5.329479 35 1 0 -2.211504 8.977329 4.142487 36 1 0 -2.733953 7.070019 8.957332 37 1 0 -1.029234 6.767027 10.479622 38 1 0 0.623779 5.734182 11.974941 39 1 0 3.197031 4.969422 8.608813 40 1 0 1.518868 5.987182 7.104923 41 1 0 1.958334 8.675360 2.423478 42 1 0 0.459798 10.823374 -0.974719 43 1 0 -1.569050 11.481932 0.371089 44 1 0 -0.941559 11.084397 4.839249 45 1 0 -0.251309 10.109632 6.148738 46 1 0 -0.485278 6.498873 3.638159 47 1 0 -2.260626 6.517190 3.635751 48 1 0 -1.365672 7.427303 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916344 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634433 4.241110 4.792580 0.000000 5 N 5.441378 3.879042 5.595331 2.844284 0.000000 6 N 5.931236 5.179511 6.185440 3.081460 1.348543 7 N 7.626779 5.319509 5.638926 4.495727 2.190271 8 N 2.553702 5.260922 7.401870 2.757460 4.375184 9 N 9.342804 12.683420 13.135882 9.004154 10.161702 10 C 7.211641 5.837820 6.159965 4.060491 2.081029 11 C 6.590632 4.012423 5.246350 3.808673 1.344522 12 C 4.083900 3.009983 5.825426 2.419677 1.444825 13 C 4.031214 2.882064 4.878862 1.402553 2.495021 14 C 2.845500 3.002820 5.874927 2.437447 3.842885 15 C 3.712555 3.806207 5.595035 2.957311 5.049744 16 C 1.734623 4.225017 7.157537 2.930452 4.262398 17 C 1.713047 6.333861 9.519655 4.973064 5.919746 18 C 2.540638 6.346782 8.770157 4.068362 5.337645 19 C 8.183164 11.567600 12.236834 7.970190 9.162875 20 C 3.979676 7.629913 9.467178 4.744726 6.048312 21 C 4.695249 8.721891 10.824722 6.068902 7.046785 22 C 6.069246 9.946375 11.620022 6.954901 7.955391 23 C 6.759227 10.210639 11.198755 6.757108 7.996397 24 C 6.292589 9.301342 9.893023 5.599151 7.132044 25 C 4.977812 7.982408 8.956441 4.461182 6.108943 26 C 5.260875 2.372472 3.623992 2.357430 3.010314 27 C 6.418399 3.621675 2.346598 2.648090 3.654734 28 C 7.588176 4.075548 1.343050 4.033167 4.670758 29 C 7.835388 3.614981 2.350891 4.945814 5.143070 30 C 6.922486 2.342247 3.607710 4.796000 4.704768 31 C 5.602178 1.352672 4.066159 3.684594 3.674986 32 H 7.998991 6.912936 6.801761 4.784030 3.123134 33 H 6.771935 3.404815 5.057493 4.299532 2.134907 34 H 4.096819 4.775338 5.736813 0.977314 3.240287 35 H 2.843562 2.286119 6.225201 3.355306 4.111165 36 H 2.447720 7.244503 10.599482 6.036815 6.843475 37 H 4.419107 8.734584 11.356627 6.573117 7.301690 38 H 6.765910 10.809649 12.669589 7.977204 8.806487 39 H 7.118193 9.739945 9.729654 5.785987 7.456439 40 H 4.921997 7.361048 7.944975 3.610156 5.607161 41 H 6.555292 4.510767 2.588742 2.249367 3.771511 42 H 8.869087 4.502731 2.595567 5.990168 6.112024 43 H 7.364206 2.554670 4.507669 5.765411 5.434779 44 H 4.146780 2.310693 6.149887 3.359350 2.072127 45 H 3.494259 3.840553 6.765631 2.719228 2.043496 46 H 4.204415 4.648737 5.471395 2.622365 5.176814 47 H 3.462223 4.386496 6.569988 3.940044 5.954573 48 H 4.608845 3.468016 4.877595 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442335 6.430806 0.000000 9 N 9.176401 11.265853 7.627323 0.000000 10 C 1.320824 1.357194 5.736164 9.952904 0.000000 11 C 2.201438 1.321502 5.663107 11.335859 2.085608 12 C 2.431696 3.599831 3.369527 10.035434 3.470162 13 C 3.293628 4.409108 2.965391 10.001756 4.286427 14 C 4.606403 5.891177 2.475585 10.044272 5.723958 15 C 5.734113 6.925403 3.169169 10.357321 6.776805 16 C 4.710969 6.426969 1.304380 8.888125 5.982044 17 C 6.029213 8.036129 2.305425 7.756019 7.344979 18 C 5.241767 7.365723 1.377540 6.858430 6.547686 19 C 8.243833 10.390904 6.482208 1.162479 9.105201 20 C 5.630257 7.867198 2.461140 5.389747 6.854099 21 C 6.547401 8.799009 3.730684 4.829851 7.727802 22 C 7.270553 9.521303 4.875019 3.508335 8.343735 23 C 7.190376 9.401666 5.085704 2.591206 8.170506 24 C 6.363513 8.533079 4.248319 3.508902 7.345158 25 C 5.530878 7.727036 2.867748 4.831009 6.645795 26 C 4.018060 4.363505 4.421554 11.335317 4.647510 27 C 4.390301 4.473178 5.177617 11.501026 4.770018 28 C 5.474326 5.047076 6.526876 12.814198 5.615330 29 C 6.165996 5.501309 7.202012 13.905231 6.287918 30 C 5.907611 5.408147 6.683548 13.778275 6.194950 31 C 4.902417 4.858697 5.358714 12.559590 5.424176 32 H 2.100209 2.150289 6.357015 9.658141 1.081901 33 H 3.230214 2.148926 6.155778 12.279160 3.145715 34 H 3.253740 5.037960 1.905806 8.155857 4.394685 35 H 5.082964 6.123447 3.320573 10.941009 6.138305 36 H 6.899144 8.925809 3.349426 7.712843 8.199208 37 H 6.919555 9.124928 4.072014 5.633693 8.124302 38 H 8.103884 10.335492 5.833610 3.490935 9.145831 39 H 6.619814 8.676937 4.888213 3.492330 7.480868 40 H 5.115442 7.205935 2.520782 5.645356 6.206968 41 H 4.181875 4.544973 4.920268 10.692403 4.576211 42 H 7.113250 6.226648 8.275347 14.906668 7.112530 43 H 6.704496 6.077633 7.445161 14.691761 6.963765 44 H 3.259603 3.955541 4.080056 10.965155 4.116279 45 H 2.520745 4.186081 2.760404 9.208928 3.749355 46 H 5.634847 6.959461 2.985550 9.629289 6.662832 47 H 6.634150 7.914835 3.468623 10.540048 7.738673 48 H 6.076894 6.932251 4.175800 11.318450 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379864 1.552341 0.000000 14 C 4.787473 2.541636 1.563887 0.000000 15 C 5.883204 3.914314 2.559903 1.532918 0.000000 16 C 5.445187 2.965560 2.518997 1.503243 2.479219 17 C 7.206947 4.782674 4.811611 3.912248 4.669275 18 C 6.669424 4.379713 4.263868 3.667461 4.342954 19 C 10.374517 8.959076 8.918728 8.913584 9.256455 20 C 7.386170 5.359536 5.275982 4.929739 5.473937 21 C 8.379355 6.405311 6.522801 6.142203 6.763197 22 C 9.258838 7.483781 7.588386 7.339763 7.878747 23 C 9.256738 7.670924 7.619977 7.537286 7.927643 24 C 8.367891 6.824757 6.587841 6.593389 6.867896 25 C 7.390253 5.626472 5.332692 5.231832 5.558166 26 C 3.299751 2.514497 1.523586 2.534748 2.994845 27 C 3.724056 3.582628 2.532698 3.619726 3.661321 28 C 4.385396 4.722796 3.806959 4.766752 4.653914 29 C 4.687416 5.081946 4.350881 5.121836 5.093099 30 C 4.351605 4.392888 3.848361 4.420316 4.634204 31 C 3.660608 3.108406 2.562015 3.123687 3.613631 32 H 3.130600 4.456956 5.211542 6.628249 7.627542 33 H 1.081162 2.855913 3.585512 4.860580 5.904352 34 H 4.397173 2.661772 1.921872 2.470082 3.062071 35 H 4.899172 2.735813 2.167488 1.093491 2.153882 36 H 8.125442 5.740499 5.870896 4.948538 5.668872 37 H 8.625075 6.561754 6.816789 6.309112 7.040334 38 H 10.098490 8.346775 8.551232 8.271028 8.857028 39 H 8.615070 7.279963 6.928069 7.069143 7.210611 40 H 6.837207 5.136426 4.614067 4.607234 4.787242 41 H 4.018588 3.823988 2.724626 3.859937 3.813272 42 H 5.519596 6.129948 5.434746 6.172662 6.057190 43 H 4.996902 5.073692 4.697673 5.095519 5.347375 44 H 2.718987 1.091202 2.188457 2.810163 4.221127 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068721 4.220178 2.783013 2.168404 1.092503 47 H 6.834479 4.707049 3.511151 2.170146 1.092913 48 H 5.862986 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719454 3.025728 2.501354 3.715883 1.402402 22 C 5.975349 4.403169 3.772237 2.451087 2.423364 23 C 6.322717 5.203274 4.267236 1.428727 2.798541 24 C 5.541137 4.942204 3.762445 2.451167 2.423812 25 C 4.158062 3.762391 2.485251 3.716588 1.401812 26 C 3.860724 6.240620 5.749203 10.281017 6.755767 27 C 4.868256 7.229967 6.544738 10.512125 7.359888 28 C 6.122596 8.522755 7.897413 11.846389 8.739473 29 C 6.573672 8.983920 8.545612 12.897765 9.538755 30 C 5.869174 8.214642 7.958921 12.719563 9.088155 31 C 4.527890 6.852964 6.606897 11.479950 7.760431 32 H 6.768175 7.946684 7.060867 8.904274 7.157162 33 H 5.721259 7.616348 7.214054 11.287746 8.079082 34 H 2.423306 4.170785 3.155573 7.093349 3.768569 35 H 2.118879 4.261863 4.330361 9.796776 5.699573 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825931 2.737571 2.728297 4.581539 2.162645 38 H 6.862944 5.066139 4.646251 2.673963 3.406732 39 H 6.183341 5.881609 4.632052 2.674488 3.407301 40 H 3.779803 4.033569 2.685854 4.591071 2.151789 41 H 4.885021 7.125781 6.264780 9.746495 6.893092 42 H 7.638027 10.050814 9.622183 13.915197 10.609144 43 H 6.515045 8.776696 8.662093 13.614901 9.866100 44 H 3.376749 5.133168 5.001413 9.872516 6.121794 45 H 2.554182 3.920932 3.532032 8.118883 4.475618 46 H 2.763855 4.791725 4.182509 8.565519 5.078145 47 H 2.689341 4.480408 4.393036 9.430209 5.579037 48 H 3.434343 5.703704 5.399227 10.233799 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029950 9.070137 9.021932 7.912609 6.702613 27 C 8.693249 9.599837 9.351825 8.128893 7.045006 28 C 10.076010 10.982741 10.710327 9.465566 8.406277 29 C 10.839019 11.845400 11.699225 10.509116 9.368476 30 C 10.323033 11.429438 11.446179 10.350741 9.120987 31 C 8.969684 10.099999 10.178246 9.135231 7.873607 32 H 7.940261 8.389072 8.111492 7.339919 6.831539 33 H 9.098671 10.063265 10.119551 9.214609 8.156792 34 H 5.100995 5.995337 5.840104 4.722224 3.528064 35 H 6.800790 8.069975 8.397423 7.540840 6.166311 36 H 2.928297 4.248917 5.272145 5.287058 4.290784 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393704 2.142599 1.084234 41 H 8.244077 9.036011 8.656750 7.381750 6.399189 42 H 11.916307 12.911637 12.736544 11.525857 10.407217 43 H 11.054627 12.213235 12.312931 11.263341 10.000948 44 H 7.088586 8.245682 8.555075 7.776982 6.541136 45 H 5.419228 6.517916 6.812272 6.091321 4.901699 46 H 6.433238 7.420233 7.299536 6.144474 4.914628 47 H 6.774083 7.930433 8.086460 7.124098 5.812644 48 H 7.825992 8.928260 8.927678 7.816085 6.534617 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444365 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616942 5.600272 6.417930 7.181040 7.194789 33 H 3.148172 3.671669 4.080270 4.070610 3.593800 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294812 8.306222 9.593911 10.024528 9.210568 37 H 8.335407 9.139947 10.509744 11.159138 10.518695 38 H 10.049545 10.624817 12.009933 12.843215 12.381146 39 H 8.134099 8.165273 9.447545 10.583556 10.567246 40 H 5.881387 6.107167 7.445971 8.457231 8.301759 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741667 3.991348 4.929892 4.986184 4.051231 45 H 3.459953 4.486550 5.711443 6.135349 5.431481 46 H 3.321371 3.651465 4.732503 5.438047 5.221058 47 H 4.004024 4.723066 5.635197 5.956290 5.402159 48 H 2.662846 3.187464 3.923785 4.232165 3.844615 31 32 33 34 35 31 C 0.000000 32 H 6.462091 0.000000 33 H 3.094461 4.161893 0.000000 34 H 4.431156 5.026052 4.972645 0.000000 35 H 2.829463 7.117590 4.766388 3.474561 0.000000 36 H 7.850874 8.751901 8.539347 5.213387 5.205143 37 H 9.141920 8.403409 9.278298 5.631039 6.814871 38 H 11.035640 9.149302 10.906033 7.019967 8.938913 39 H 9.429245 7.386144 9.487746 5.010201 8.078592 40 H 7.113801 6.459574 7.565980 2.740101 5.624294 41 H 3.368894 5.262445 4.235613 3.170676 4.520368 42 H 3.389605 7.960952 4.837583 6.929719 6.060490 43 H 2.135754 7.984189 4.096512 6.552613 4.572661 44 H 2.806494 5.154002 2.676832 3.641806 2.556945 45 H 4.104423 4.599072 3.786380 2.555045 3.024816 46 H 4.246080 7.405860 6.245144 2.639472 3.062181 47 H 4.424375 8.587226 6.821991 3.870943 2.512266 48 H 3.062528 7.870425 5.725303 3.736989 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305479 0.000000 38 H 4.707949 2.456664 0.000000 39 H 6.301630 4.959095 4.305496 0.000000 40 H 4.763448 4.299950 4.958050 2.472601 0.000000 41 H 8.202800 8.801633 10.082758 7.316195 5.416212 42 H 11.087532 12.242267 13.914757 11.558776 9.475812 43 H 9.723454 11.167102 13.133716 11.532060 9.223450 44 H 6.023829 7.103603 9.055008 8.290383 6.096603 45 H 4.826071 5.525824 7.338595 6.660689 4.587200 46 H 5.803133 6.868290 8.444921 6.372286 4.036940 47 H 5.371116 6.958255 8.858611 7.544068 5.157581 48 H 6.700438 8.105741 9.917372 8.081565 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477587 5.986164 4.529485 0.000000 45 H 4.562589 7.194355 6.082834 1.772392 0.000000 46 H 3.490528 6.393209 6.056334 4.762125 4.404013 47 H 4.891516 6.870253 5.982053 4.903848 4.822665 48 H 3.550621 5.129060 4.541990 4.412031 4.736150 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9591617762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000032 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3638 725. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000042 0.000000541 0.000000345 2 9 0.000000396 0.000001024 0.000000616 3 9 -0.000000277 0.000000462 -0.000000096 4 8 -0.000000037 -0.000000027 -0.000000239 5 7 0.000000668 -0.000000166 0.000000522 6 7 0.000000482 -0.000000372 0.000000168 7 7 0.000001183 -0.000000308 0.000000450 8 7 -0.000000106 -0.000000078 -0.000000151 9 7 -0.000000490 -0.000002012 -0.000001165 10 6 0.000000807 -0.000000852 0.000000405 11 6 0.000000537 -0.000000335 0.000000645 12 6 0.000000618 0.000000252 0.000000316 13 6 0.000000066 0.000000563 0.000000127 14 6 -0.000000198 0.000000370 0.000000037 15 6 -0.000000532 0.000000899 -0.000000054 16 6 -0.000000131 0.000000484 0.000000284 17 6 -0.000000108 0.000000205 -0.000000037 18 6 -0.000000088 -0.000000015 -0.000000234 19 6 -0.000000331 -0.000001747 -0.000000889 20 6 -0.000000198 -0.000000556 -0.000000450 21 6 -0.000000113 -0.000000678 -0.000000391 22 6 -0.000000185 -0.000001150 -0.000000539 23 6 -0.000000320 -0.000001327 -0.000000748 24 6 -0.000000441 -0.000001070 -0.000000781 25 6 -0.000000470 -0.000000711 -0.000000585 26 6 0.000000014 0.000000542 0.000000214 27 6 -0.000000143 0.000000396 0.000000093 28 6 -0.000000253 0.000000660 0.000000158 29 6 0.000000027 0.000000973 0.000000326 30 6 0.000000124 0.000001114 0.000000608 31 6 0.000000051 0.000000940 0.000000486 32 1 0.000000940 -0.000001013 0.000000253 33 1 0.000000831 0.000000295 0.000000641 34 1 -0.000000157 -0.000000244 0.000000049 35 1 -0.000000035 0.000000897 0.000000319 36 1 -0.000000065 0.000000101 0.000000027 37 1 0.000000028 -0.000000616 -0.000000170 38 1 -0.000000087 -0.000001284 -0.000000526 39 1 -0.000000564 -0.000001265 -0.000000925 40 1 -0.000000442 -0.000000570 -0.000000565 41 1 -0.000000283 0.000000149 -0.000000129 42 1 -0.000000056 0.000001137 0.000000400 43 1 0.000000241 0.000001405 0.000000710 44 1 0.000000572 0.000000439 0.000000616 45 1 0.000000477 0.000000029 0.000000303 46 1 -0.000000669 0.000000550 -0.000000280 47 1 -0.000000678 0.000000982 -0.000000114 48 1 -0.000000567 0.000000985 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000600 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 0.000000068 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= -3.64D-12 DEPred=-2.16D-11 R= 1.69D-01 Trust test= 1.69D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00299 0.00323 0.00416 0.00667 Eigenvalues --- 0.00802 0.00954 0.01131 0.01363 0.01631 Eigenvalues --- 0.01806 0.01908 0.02046 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02189 0.02192 Eigenvalues --- 0.02195 0.02210 0.02219 0.02223 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02298 0.02421 Eigenvalues --- 0.02495 0.02511 0.03244 0.04614 0.04681 Eigenvalues --- 0.04932 0.05129 0.05454 0.05555 0.05598 Eigenvalues --- 0.05763 0.05947 0.06688 0.06873 0.07273 Eigenvalues --- 0.07440 0.08555 0.08591 0.09774 0.12721 Eigenvalues --- 0.15044 0.15550 0.15756 0.15880 0.15957 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16016 0.16063 0.16166 0.16841 0.18346 Eigenvalues --- 0.18951 0.19504 0.20734 0.22017 0.22128 Eigenvalues --- 0.22461 0.22906 0.23298 0.23404 0.23978 Eigenvalues --- 0.24449 0.24681 0.24895 0.24947 0.25037 Eigenvalues --- 0.25190 0.25267 0.25795 0.25967 0.27630 Eigenvalues --- 0.27805 0.29459 0.29819 0.30689 0.31486 Eigenvalues --- 0.32790 0.33714 0.34451 0.34512 0.34552 Eigenvalues --- 0.34666 0.34786 0.34831 0.35320 0.35382 Eigenvalues --- 0.35419 0.35481 0.35487 0.35502 0.35559 Eigenvalues --- 0.35748 0.35883 0.35974 0.36565 0.36902 Eigenvalues --- 0.40242 0.40370 0.41007 0.41882 0.42434 Eigenvalues --- 0.43003 0.44479 0.45514 0.45949 0.46709 Eigenvalues --- 0.46908 0.46962 0.47571 0.47759 0.48101 Eigenvalues --- 0.48240 0.48885 0.49301 0.51642 0.52370 Eigenvalues --- 0.52987 0.54036 0.54849 0.56727 0.59600 Eigenvalues --- 0.62933 0.68326 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-8.75917027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73556650D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.286270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976630 6.695425 2 9 0 -1.994690 10.815163 2.800201 3 9 0 2.387066 9.360031 -0.035993 4 8 0 1.081031 8.426383 4.479691 5 7 0 1.111807 11.204131 5.090489 6 7 0 2.122532 10.931644 5.940639 7 7 0 2.691124 12.623239 4.552736 8 7 0 -0.489728 7.380871 6.490462 9 7 0 3.765543 4.212360 11.970359 10 6 0 3.042682 11.807416 5.578804 11 6 0 1.467816 12.209641 4.271986 12 6 0 -0.110349 10.433941 5.116215 13 6 0 -0.055250 9.193687 4.184282 14 6 0 -1.352907 8.342870 4.379063 15 6 0 -1.366166 7.118969 3.456173 16 6 0 -1.476041 7.894216 5.808500 17 6 0 -2.183967 7.277354 8.050534 18 6 0 -0.864697 7.031787 7.769194 19 6 0 2.980430 4.692424 11.260082 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115398 6.360248 10.059250 22 6 0 0.815454 5.786602 10.908681 23 6 0 2.015177 5.282119 10.387266 24 6 0 2.268702 5.360175 9.011577 25 6 0 1.328064 5.933183 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289380 1.978348 28 6 0 1.299982 9.719841 0.665839 29 6 0 0.336203 10.505662 0.054434 30 6 0 -0.782284 10.869041 0.796880 31 6 0 -0.894952 10.438598 2.108465 32 1 0 4.000108 11.862380 6.079627 33 1 0 0.813088 12.606162 3.508432 34 1 0 0.897909 7.979768 5.329481 35 1 0 -2.211509 8.977346 4.142497 36 1 0 -2.733963 7.070001 8.957328 37 1 0 -1.029296 6.766899 10.479610 38 1 0 0.623723 5.734064 11.974924 39 1 0 3.197095 4.969563 8.608829 40 1 0 1.518925 5.987311 7.104941 41 1 0 1.958320 8.675348 2.423474 42 1 0 0.459783 10.823357 -0.974727 43 1 0 -1.569055 11.481932 0.371087 44 1 0 -0.941546 11.084416 4.839241 45 1 0 -0.251312 10.109648 6.148735 46 1 0 -0.485293 6.498884 3.638162 47 1 0 -2.260641 6.517205 3.635763 48 1 0 -1.365691 7.427316 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879051 5.595338 2.844276 0.000000 6 N 5.931241 5.179520 6.185472 3.081465 1.348543 7 N 7.626800 5.319527 5.638919 4.495702 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683417 13.135874 9.004149 10.161682 10 C 7.211650 5.837835 6.159989 4.060481 2.081029 11 C 6.590659 4.012439 5.246330 3.808646 1.344522 12 C 4.083921 3.009982 5.825427 2.419676 1.444825 13 C 4.031222 2.882063 4.878862 1.402553 2.495019 14 C 2.845500 3.002819 5.874924 2.437448 3.842884 15 C 3.712544 3.806204 5.595027 2.957312 5.049741 16 C 1.734622 4.225019 7.157534 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919761 18 C 2.540638 6.346787 8.770155 4.068364 5.337648 19 C 8.183165 11.567598 12.236826 7.970186 9.162857 20 C 3.979676 7.629916 9.467175 4.744726 6.048309 21 C 4.695247 8.721915 10.824738 6.068924 7.046831 22 C 6.069245 9.946395 11.620036 6.954918 7.955426 23 C 6.759229 10.210639 11.198749 6.757105 7.996383 24 C 6.292592 9.301322 9.892996 5.599124 7.131982 25 C 4.977815 7.982387 8.956414 4.461151 6.108879 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648090 3.654738 28 C 7.588177 4.075548 1.343050 4.033168 4.670766 29 C 7.835391 3.614981 2.350891 4.945814 5.143080 30 C 6.922492 2.342247 3.607710 4.796000 4.704779 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998994 6.912952 6.801798 4.784023 3.123134 33 H 6.771971 3.404833 5.057443 4.299499 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286119 6.225200 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843495 37 H 4.419104 8.734629 11.356661 6.573157 7.301779 38 H 6.765907 10.809681 12.669615 7.977232 8.806549 39 H 7.118196 9.739909 9.729609 5.785941 7.456338 40 H 4.922003 7.361007 7.944925 3.610091 5.607047 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112035 43 H 7.364213 2.554670 4.507669 5.765411 5.434791 44 H 4.146813 2.310691 6.149883 3.359350 2.072128 45 H 3.494278 3.840547 6.765635 2.719232 2.043495 46 H 4.204405 4.648733 5.471382 2.622364 5.176807 47 H 3.462205 4.386495 6.569979 3.940044 5.954571 48 H 4.608835 3.468011 4.877587 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430788 0.000000 9 N 9.176371 11.265806 7.627323 0.000000 10 C 1.320824 1.357194 5.736143 9.952857 0.000000 11 C 2.201438 1.321502 5.663094 11.335828 2.085608 12 C 2.431694 3.599831 3.369529 10.035432 3.470162 13 C 3.293633 4.409100 2.965390 10.001753 4.286427 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734115 6.925391 3.169171 10.357324 6.776801 16 C 4.710961 6.426964 1.304381 8.888125 5.982035 17 C 6.029215 8.036143 2.305425 7.756022 7.344983 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243805 10.390862 6.482207 1.162479 9.105158 20 C 5.630243 7.867182 2.461140 5.389748 6.854079 21 C 6.547439 8.799052 3.730689 4.829850 7.727840 22 C 7.270581 9.521333 4.875023 3.508336 8.343760 23 C 7.190351 9.401632 5.085704 2.591206 8.170469 24 C 6.363434 8.532983 4.248314 3.508903 7.345059 25 C 5.530798 7.726945 2.867741 4.831009 6.645700 26 C 4.018077 4.363504 4.421553 11.335313 4.647522 27 C 4.390326 4.473169 5.177615 11.501020 4.770034 28 C 5.474355 5.047074 6.526874 12.814191 5.615353 29 C 6.166023 5.501319 7.202010 13.905225 6.287945 30 C 5.907633 5.408163 6.683547 13.778271 6.194975 31 C 4.902434 4.858710 5.358713 12.559586 5.424194 32 H 2.100209 2.150289 6.356991 9.658081 1.081901 33 H 3.230214 2.148926 6.155770 12.279133 3.145715 34 H 3.253734 5.037934 1.905804 8.155853 4.394667 35 H 5.082963 6.123451 3.320573 10.941008 6.138306 36 H 6.899148 8.925831 3.349427 7.712849 8.199216 37 H 6.919637 9.125025 4.072026 5.633691 8.124390 38 H 8.103942 10.335558 5.833616 3.490935 9.145891 39 H 6.619693 8.676788 4.888205 3.492331 7.480717 40 H 5.115307 7.205785 2.520769 5.645355 6.206815 41 H 4.181900 4.544954 4.920265 10.692396 4.576221 42 H 7.113279 6.226661 8.275345 14.906662 7.112560 43 H 6.704517 6.077656 7.445160 14.691757 6.963791 44 H 3.259600 3.955547 4.080064 10.965157 4.116279 45 H 2.520737 4.186082 2.760406 9.208932 3.749351 46 H 5.634848 6.959439 2.985554 9.629293 6.662823 47 H 6.634149 7.914826 3.468625 10.540052 7.738668 48 H 6.076902 6.932242 4.175803 11.318454 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883191 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206969 4.782695 4.811619 3.912248 4.669266 18 C 6.669426 4.379725 4.263872 3.667461 4.342951 19 C 10.374489 8.959075 8.918725 8.913584 9.256458 20 C 7.386164 5.359544 5.275985 4.929739 5.473936 21 C 8.379403 6.405357 6.522825 6.142210 6.763188 22 C 9.258873 7.483818 7.588405 7.339768 7.878740 23 C 9.256717 7.670926 7.619976 7.537286 7.927645 24 C 8.367815 6.824722 6.587818 6.593383 6.867907 25 C 7.390179 5.626435 5.332666 5.231825 5.558177 26 C 3.299741 2.514497 1.523586 2.534747 2.994840 27 C 3.724036 3.582629 2.532698 3.619724 3.661315 28 C 4.385381 4.722797 3.806959 4.766750 4.653906 29 C 4.687413 5.081946 4.350881 5.121834 5.093091 30 C 4.351611 4.392887 3.848361 4.420315 4.634198 31 C 3.660613 3.108405 2.562015 3.123686 3.613626 32 H 3.130601 4.456956 5.211544 6.628245 7.627539 33 H 1.081162 2.855914 3.585495 4.860575 5.904334 34 H 4.397148 2.661772 1.921872 2.470082 3.062074 35 H 4.899177 2.735813 2.167488 1.093491 2.153882 36 H 8.125471 5.740523 5.870904 4.948537 5.668860 37 H 8.625173 6.561834 6.816833 6.309126 7.040320 38 H 10.098557 8.346832 8.551263 8.271036 8.857017 39 H 8.614949 7.279901 6.928029 7.069132 7.210628 40 H 6.837078 5.136349 4.614013 4.607220 4.787265 41 H 4.018559 3.823989 2.724626 3.859935 3.813265 42 H 5.519593 6.129948 5.434746 6.172660 6.057182 43 H 4.996915 5.073692 4.697673 5.095519 5.347370 44 H 2.718995 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068699 4.220177 2.783010 2.168403 1.092503 47 H 6.834471 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715883 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942210 3.762445 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860724 6.240625 5.749206 10.281013 6.755768 27 C 4.868254 7.229968 6.544738 10.512119 7.359887 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573671 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719560 9.088156 31 C 4.527892 6.852971 6.606900 11.479947 7.760432 32 H 6.768164 7.946680 7.060849 8.904219 7.157135 33 H 5.721264 7.616379 7.214063 11.287723 8.079081 34 H 2.423306 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939257 37 H 4.825940 2.737560 2.728298 4.581538 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183335 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033579 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638026 10.050816 9.622183 13.915191 10.609144 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376762 5.133200 5.001433 9.872520 6.121809 45 H 2.554185 3.920955 3.532047 8.118887 4.475630 46 H 2.763855 4.791715 4.182506 8.565523 5.078144 47 H 2.689339 4.480392 4.393030 9.430212 5.579033 48 H 3.434342 5.703695 5.399225 10.233802 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070155 9.021930 7.912585 6.702587 27 C 8.693269 9.599853 9.351820 8.128867 7.044979 28 C 10.076028 10.982757 10.710323 9.465540 8.406251 29 C 10.839039 11.845416 11.699221 10.509092 9.368452 30 C 10.323054 11.429456 11.446177 10.350718 9.120964 31 C 8.969707 10.100018 10.178245 9.135209 7.873584 32 H 7.940292 8.389091 8.111444 7.339807 6.831434 33 H 9.098722 10.063304 10.119534 9.214540 8.156726 34 H 5.101015 5.995352 5.840101 4.722200 3.528035 35 H 6.800798 8.069982 8.397423 7.540833 6.166303 36 H 2.928287 4.248912 5.272151 5.287070 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158948 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036025 8.656744 7.381722 6.399160 42 H 11.916327 12.911653 12.736540 11.525833 10.407193 43 H 11.054650 12.213254 12.312930 11.263320 10.000927 44 H 7.088638 8.245725 8.555083 7.776954 6.541107 45 H 5.419281 6.517960 6.812279 6.091291 4.901664 46 H 6.433228 7.420225 7.299539 6.144488 4.914643 47 H 6.774061 7.930415 8.086461 7.124117 5.812666 48 H 7.825986 8.928256 8.927681 7.816094 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616958 5.600295 6.417963 7.181075 7.194819 33 H 3.148145 3.671625 4.080227 4.070580 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294818 8.306223 9.593912 10.024531 9.210573 37 H 8.335449 9.139984 10.509781 11.159177 10.518737 38 H 10.049575 10.624844 12.009961 12.843244 12.381176 39 H 8.134057 8.165228 9.447500 10.583514 10.567206 40 H 5.881337 6.107114 7.445922 8.457185 8.301715 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431478 46 H 3.321364 3.651455 4.732492 5.438036 5.221049 47 H 4.004021 4.723060 5.635190 5.956283 5.402154 48 H 2.662842 3.187459 3.923777 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462113 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026036 4.972619 0.000000 35 H 2.829464 7.117590 4.766397 3.474561 0.000000 36 H 7.850881 8.751901 8.539386 5.213391 5.205144 37 H 9.141963 8.403492 9.278399 5.631074 6.814888 38 H 11.035671 9.149358 10.906103 7.019991 8.938923 39 H 9.429206 7.385974 9.487633 5.010161 8.078579 40 H 7.113756 6.459410 7.565862 2.740037 5.624279 41 H 3.368894 5.262464 4.235563 3.170676 4.520367 42 H 3.389605 7.960992 4.837555 6.929719 6.060490 43 H 2.135754 7.984219 4.096515 6.552614 4.572662 44 H 2.806490 5.154002 2.676846 3.641809 2.556952 45 H 4.104420 4.599067 3.786387 2.555048 3.024810 46 H 4.246074 7.405853 6.245116 2.639474 3.062180 47 H 4.424373 8.587220 6.821981 3.870945 2.512267 48 H 3.062522 7.870430 5.725282 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959095 4.305497 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801668 10.082783 7.316148 5.416156 42 H 11.087534 12.242306 13.914786 11.558734 9.475767 43 H 9.723461 11.167145 13.133747 11.532022 9.223409 44 H 6.023863 7.103690 9.055071 8.290330 6.096539 45 H 4.826096 5.525912 7.338658 6.660634 4.587126 46 H 5.803121 6.868273 8.444908 6.372309 4.036973 47 H 5.371096 6.958218 8.858582 7.544101 5.157625 48 H 6.700427 8.105732 9.917364 8.081578 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772392 0.000000 46 H 3.490517 6.393198 6.056326 4.762128 4.404013 47 H 4.891509 6.870245 5.982050 4.903855 4.822663 48 H 3.550617 5.129051 4.541983 4.412032 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595280513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000041 -0.000011 0.000018 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 2856 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 0.000000636 0.000000149 2 9 0.000000285 0.000001084 0.000000630 3 9 -0.000000329 0.000000501 -0.000000051 4 8 -0.000000158 0.000000017 -0.000000176 5 7 0.000000718 0.000000026 0.000000250 6 7 0.000000741 -0.000000546 0.000000435 7 7 0.000000726 -0.000000385 0.000000343 8 7 -0.000000378 0.000000147 -0.000000043 9 7 -0.000000428 -0.000002059 -0.000001100 10 6 0.000000795 -0.000000886 0.000000386 11 6 0.000000852 0.000000042 0.000000636 12 6 0.000000450 -0.000000017 0.000000388 13 6 0.000000105 0.000000370 0.000000151 14 6 -0.000000135 0.000000690 0.000000179 15 6 -0.000000542 0.000000706 -0.000000096 16 6 -0.000000017 0.000000288 -0.000000102 17 6 0.000000054 0.000000200 -0.000000016 18 6 -0.000000132 -0.000000315 -0.000000045 19 6 -0.000000407 -0.000001717 -0.000000966 20 6 -0.000000231 -0.000000479 -0.000000294 21 6 -0.000000072 -0.000000760 -0.000000454 22 6 -0.000000036 -0.000001106 -0.000000573 23 6 -0.000000438 -0.000001263 -0.000000741 24 6 -0.000000501 -0.000001158 -0.000000781 25 6 -0.000000340 -0.000000753 -0.000000489 26 6 0.000000042 0.000000540 0.000000242 27 6 -0.000000139 0.000000434 0.000000020 28 6 -0.000000178 0.000000597 0.000000187 29 6 -0.000000038 0.000001000 0.000000344 30 6 0.000000139 0.000001134 0.000000489 31 6 0.000000169 0.000000925 0.000000478 32 1 0.000000914 -0.000001011 0.000000250 33 1 0.000000870 0.000000210 0.000000769 34 1 -0.000000206 -0.000000076 -0.000000109 35 1 0.000000002 0.000000893 0.000000343 36 1 0.000000021 0.000000144 0.000000065 37 1 0.000000052 -0.000000539 -0.000000190 38 1 -0.000000040 -0.000001252 -0.000000549 39 1 -0.000000601 -0.000001301 -0.000000895 40 1 -0.000000505 -0.000000623 -0.000000576 41 1 -0.000000254 0.000000155 -0.000000137 42 1 -0.000000047 0.000001136 0.000000412 43 1 0.000000243 0.000001404 0.000000727 44 1 0.000000600 0.000000427 0.000000552 45 1 0.000000451 0.000000057 0.000000392 46 1 -0.000000707 0.000000543 -0.000000301 47 1 -0.000000706 0.000000958 -0.000000122 48 1 -0.000000579 0.000000985 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000600 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 0.000000053 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= -1.86D-11 DEPred=-3.29D-11 R= 5.67D-01 Trust test= 5.67D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00177 0.00292 0.00323 0.00413 0.00648 Eigenvalues --- 0.00806 0.00959 0.01145 0.01355 0.01632 Eigenvalues --- 0.01805 0.01910 0.02048 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02189 0.02193 Eigenvalues --- 0.02194 0.02210 0.02219 0.02223 0.02237 Eigenvalues --- 0.02245 0.02262 0.02269 0.02297 0.02424 Eigenvalues --- 0.02495 0.02511 0.03248 0.04625 0.04680 Eigenvalues --- 0.04963 0.05140 0.05456 0.05554 0.05597 Eigenvalues --- 0.05798 0.05959 0.06690 0.06875 0.07283 Eigenvalues --- 0.07437 0.08561 0.08597 0.09791 0.12713 Eigenvalues --- 0.14985 0.15561 0.15762 0.15895 0.15958 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16016 0.16064 0.16165 0.16817 0.18408 Eigenvalues --- 0.18982 0.19503 0.20769 0.22022 0.22199 Eigenvalues --- 0.22522 0.22910 0.23290 0.23409 0.23973 Eigenvalues --- 0.24458 0.24678 0.24896 0.24946 0.25035 Eigenvalues --- 0.25183 0.25261 0.25794 0.26008 0.27581 Eigenvalues --- 0.27786 0.29455 0.29807 0.30669 0.31486 Eigenvalues --- 0.32777 0.33707 0.34456 0.34512 0.34554 Eigenvalues --- 0.34678 0.34789 0.34832 0.35323 0.35383 Eigenvalues --- 0.35419 0.35481 0.35487 0.35503 0.35562 Eigenvalues --- 0.35748 0.35878 0.35974 0.36581 0.36901 Eigenvalues --- 0.40249 0.40370 0.41011 0.41886 0.42440 Eigenvalues --- 0.42999 0.44490 0.45513 0.46012 0.46709 Eigenvalues --- 0.46899 0.46961 0.47574 0.47766 0.48101 Eigenvalues --- 0.48260 0.48860 0.49341 0.51692 0.52407 Eigenvalues --- 0.52920 0.54020 0.54841 0.56682 0.59603 Eigenvalues --- 0.62875 0.68339 1.26367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.65681888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77433127D-03 Quartic linear search produced a step of -0.30982. Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 0.00000 2.55618 R4 2.53800 -0.00000 -0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 -0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 -0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 -0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 -0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 -0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 -0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 -0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 0.00000 2.89679 R24 2.84072 -0.00000 -0.00000 0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 -0.00000 0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 -0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 0.00000 2.64756 R40 2.61843 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 0.00000 2.63638 R44 2.63810 0.00000 -0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 -0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 -0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 0.00000 2.11186 A5 2.25683 -0.00000 -0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 -0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 0.00000 -0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 -0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 -0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92935 -0.00000 -0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 -0.00000 0.00000 0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 -0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 -0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 -0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 -0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 -0.00000 -0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 -0.00000 0.00000 2.14398 A41 2.15637 0.00000 -0.00000 0.00000 0.00000 2.15637 A42 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 -0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 -0.00000 0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 0.00000 2.07519 A51 2.10846 0.00000 -0.00000 0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 -0.00000 0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 0.00000 2.07586 A54 2.09002 0.00000 -0.00000 0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 -0.00000 0.00000 0.00000 2.09374 A58 2.09508 -0.00000 -0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 0.00000 2.09436 A60 2.08974 0.00000 -0.00000 0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 -0.00000 0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 -0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 -0.00000 0.00000 2.09167 A66 2.10020 -0.00000 -0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 -0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 -0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 -0.00000 0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 -0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 -0.00000 -0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A77 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 -0.00000 0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 -0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 -0.00000 0.00000 2.14728 A84 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 -0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 -0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 -0.00000 -0.00000 -0.00000 1.27973 D6 -0.82493 0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 -0.00000 -0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 -0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.063106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976634 6.695425 2 9 0 -1.994690 10.815158 2.800200 3 9 0 2.387073 9.360041 -0.035990 4 8 0 1.081032 8.426381 4.479690 5 7 0 1.111802 11.204132 5.090490 6 7 0 2.122532 10.931644 5.940633 7 7 0 2.691110 12.623251 4.552739 8 7 0 -0.489727 7.380865 6.490460 9 7 0 3.765538 4.212354 11.970360 10 6 0 3.042676 11.807422 5.578800 11 6 0 1.467802 12.209649 4.271992 12 6 0 -0.110350 10.433936 5.116216 13 6 0 -0.055249 9.193684 4.184281 14 6 0 -1.352905 8.342865 4.379061 15 6 0 -1.366162 7.118965 3.456170 16 6 0 -1.476039 7.894211 5.808497 17 6 0 -2.183964 7.277360 8.050535 18 6 0 -0.864696 7.031787 7.769193 19 6 0 2.980427 4.692419 11.260083 20 6 0 0.122872 6.437170 8.679380 21 6 0 -0.115388 6.360267 10.059253 22 6 0 0.815463 5.786621 10.908684 23 6 0 2.015175 5.282116 10.387267 24 6 0 2.268692 5.360151 9.011575 25 6 0 1.328055 5.933161 8.170867 26 6 0 0.069021 9.646631 2.734898 27 6 0 1.185421 9.289384 1.978349 28 6 0 1.299987 9.719848 0.665841 29 6 0 0.336207 10.505667 0.054435 30 6 0 -0.782283 10.869042 0.796881 31 6 0 -0.894951 10.438597 2.108465 32 1 0 4.000105 11.862388 6.079619 33 1 0 0.813069 12.606172 3.508444 34 1 0 0.897910 7.979765 5.329480 35 1 0 -2.211508 8.977340 4.142494 36 1 0 -2.733958 7.070011 8.957331 37 1 0 -1.029278 6.766936 10.479613 38 1 0 0.623739 5.734098 11.974929 39 1 0 3.197076 4.969522 8.608825 40 1 0 1.518909 5.987274 7.104936 41 1 0 1.958325 8.675352 2.423474 42 1 0 0.459787 10.823364 -0.974725 43 1 0 -1.569054 11.481933 0.371088 44 1 0 -0.941550 11.084409 4.839243 45 1 0 -0.251311 10.109641 6.148736 46 1 0 -0.485289 6.498880 3.638159 47 1 0 -2.260637 6.517199 3.635759 48 1 0 -1.365686 7.427311 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916351 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441388 3.879049 5.595336 2.844279 0.000000 6 N 5.931237 5.179518 6.185463 3.081464 1.348543 7 N 7.626791 5.319522 5.638919 4.495709 2.190271 8 N 2.553702 5.260922 7.401869 2.757460 4.375178 9 N 9.342805 12.683418 13.135878 9.004151 10.161687 10 C 7.211644 5.837831 6.159981 4.060484 2.081029 11 C 6.590648 4.012434 5.246335 3.808654 1.344522 12 C 4.083913 3.009983 5.825427 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712549 3.806204 5.595031 2.957312 5.049743 16 C 1.734623 4.225019 7.157536 2.930452 4.262397 17 C 1.713046 6.333866 9.519654 4.973066 5.919753 18 C 2.540639 6.346785 8.770157 4.068364 5.337645 19 C 8.183165 11.567599 12.236831 7.970188 9.162862 20 C 3.979676 7.629915 9.467177 4.744726 6.048309 21 C 4.695248 8.721908 10.824734 6.068918 7.046817 22 C 6.069245 9.946389 11.620033 6.954914 7.955415 23 C 6.759229 10.210639 11.198753 6.757106 7.996387 24 C 6.292592 9.301328 9.893006 5.599132 7.131999 25 C 4.977815 7.982393 8.956424 4.461161 6.108897 26 C 5.260878 2.372472 3.623992 2.357430 3.010318 27 C 6.418400 3.621675 2.346598 2.648090 3.654737 28 C 7.588176 4.075548 1.343050 4.033168 4.670764 29 C 7.835390 3.614981 2.350891 4.945814 5.143077 30 C 6.922490 2.342247 3.607710 4.796000 4.704776 31 C 5.602182 1.352672 4.066159 3.684594 3.674993 32 H 7.998991 6.912947 6.801786 4.784025 3.123134 33 H 6.771957 3.404828 5.057457 4.299509 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240279 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244509 10.599482 6.036817 6.843485 37 H 4.419105 8.734616 11.356652 6.573146 7.301752 38 H 6.765908 10.809672 12.669609 7.977225 8.806531 39 H 7.118195 9.739920 9.729624 5.785955 7.456367 40 H 4.922002 7.361019 7.944941 3.610111 5.607079 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112032 43 H 7.364210 2.554670 4.507669 5.765411 5.434788 44 H 4.146800 2.310692 6.149884 3.359350 2.072128 45 H 3.494269 3.840549 6.765634 2.719231 2.043495 46 H 4.204410 4.648734 5.471387 2.622365 5.176810 47 H 3.462212 4.386495 6.569984 3.940044 5.954572 48 H 4.608838 3.468012 4.877592 3.358151 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442324 6.430793 0.000000 9 N 9.176379 11.265820 7.627323 0.000000 10 C 1.320824 1.357194 5.736149 9.952871 0.000000 11 C 2.201438 1.321502 5.663098 11.335837 2.085608 12 C 2.431695 3.599831 3.369528 10.035432 3.470162 13 C 3.293632 4.409102 2.965391 10.001754 4.286427 14 C 4.606403 5.891173 2.475586 10.044272 5.723955 15 C 5.734115 6.925394 3.169171 10.357325 6.776802 16 C 4.710963 6.426965 1.304380 8.888125 5.982037 17 C 6.029211 8.036135 2.305425 7.756021 7.344978 18 C 5.241760 7.365718 1.377540 6.858431 6.547677 19 C 8.243813 10.390874 6.482208 1.162479 9.105170 20 C 5.630246 7.867185 2.461140 5.389747 6.854084 21 C 6.547427 8.799039 3.730688 4.829850 7.727828 22 C 7.270572 9.521323 4.875022 3.508336 8.343752 23 C 7.190357 9.401641 5.085704 2.591206 8.170479 24 C 6.363456 8.533011 4.248315 3.508903 7.345087 25 C 5.530820 7.726970 2.867743 4.831009 6.645726 26 C 4.018072 4.363503 4.421554 11.335315 4.647518 27 C 4.390319 4.473170 5.177616 11.501023 4.770028 28 C 5.474346 5.047073 6.526875 12.814195 5.615345 29 C 6.166015 5.501315 7.202011 13.905228 6.287937 30 C 5.907627 5.408158 6.683547 13.778273 6.194967 31 C 4.902430 4.858706 5.358713 12.559588 5.424188 32 H 2.100209 2.150289 6.356998 9.658099 1.081901 33 H 3.230214 2.148926 6.155772 12.279140 3.145715 34 H 3.253736 5.037941 1.905805 8.155855 4.394672 35 H 5.082963 6.123449 3.320573 10.941009 6.138305 36 H 6.899143 8.925820 3.349426 7.712847 8.199210 37 H 6.919613 9.124996 4.072023 5.633692 8.124364 38 H 8.103924 10.335538 5.833614 3.490935 9.145873 39 H 6.619728 8.676831 4.888207 3.492330 7.480760 40 H 5.115346 7.205828 2.520773 5.645355 6.206858 41 H 4.181893 4.544958 4.920267 10.692400 4.576217 42 H 7.113271 6.226656 8.275346 14.906665 7.112550 43 H 6.704511 6.077649 7.445161 14.691759 6.963783 44 H 3.259601 3.955545 4.080061 10.965156 4.116279 45 H 2.520739 4.186082 2.760405 9.208930 3.749352 46 H 5.634848 6.959445 2.985554 9.629294 6.662825 47 H 6.634150 7.914829 3.468625 10.540051 7.738669 48 H 6.076900 6.932245 4.175802 11.318454 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379855 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883195 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965563 2.518998 1.503243 2.479218 17 C 7.206959 4.782685 4.811616 3.912248 4.669270 18 C 6.669424 4.379720 4.263871 3.667461 4.342953 19 C 10.374497 8.959075 8.918727 8.913584 9.256458 20 C 7.386164 5.359540 5.275984 4.929740 5.473937 21 C 8.379388 6.405343 6.522818 6.142208 6.763192 22 C 9.258861 7.483806 7.588400 7.339767 7.878743 23 C 9.256722 7.670925 7.619977 7.537286 7.927645 24 C 8.367837 6.824731 6.587825 6.593385 6.867905 25 C 7.390200 5.626445 5.332674 5.231827 5.558175 26 C 3.299744 2.514497 1.523586 2.534748 2.994842 27 C 3.724042 3.582629 2.532698 3.619725 3.661318 28 C 4.385385 4.722797 3.806959 4.766751 4.653910 29 C 4.687413 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420316 4.634200 31 C 3.660612 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211543 6.628246 7.627540 33 H 1.081162 2.855913 3.585500 4.860576 5.904340 34 H 4.397155 2.661771 1.921872 2.470082 3.062073 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125458 5.740512 5.870900 4.948537 5.668866 37 H 8.625143 6.561810 6.816821 6.309122 7.040324 38 H 10.098537 8.346815 8.551255 8.271034 8.857021 39 H 8.614984 7.279919 6.928041 7.069136 7.210625 40 H 6.837115 5.136370 4.614029 4.607225 4.787260 41 H 4.018567 3.823989 2.724626 3.859936 3.813269 42 H 5.519594 6.129948 5.434746 6.172661 6.057185 43 H 4.996911 5.073692 4.697673 5.095519 5.347372 44 H 2.718992 1.091202 2.188457 2.810167 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068706 4.220177 2.783011 2.168403 1.092503 47 H 6.834474 4.707050 3.511151 2.170146 1.092913 48 H 5.862978 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025724 2.501354 3.715883 1.402402 22 C 5.975352 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762396 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281015 6.755768 27 C 4.868255 7.229968 6.544738 10.512123 7.359888 28 C 6.122596 8.522756 7.897413 11.846387 8.739472 29 C 6.573672 8.983921 8.545613 12.897763 9.538755 30 C 5.869175 8.214645 7.958923 12.719562 9.088156 31 C 4.527891 6.852968 6.606899 11.479949 7.760432 32 H 6.768167 7.946678 7.060853 8.904235 7.157142 33 H 5.721262 7.616366 7.214059 11.287729 8.079080 34 H 2.423306 4.170787 3.155574 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603772 2.939256 37 H 4.825937 2.737563 2.728298 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183337 5.881615 4.632053 2.674489 3.407301 40 H 3.779799 4.033577 2.685855 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746492 6.893091 42 H 7.638027 10.050815 9.622184 13.915194 10.609144 43 H 6.515045 8.776700 8.662095 13.614900 9.866102 44 H 3.376757 5.133187 5.001425 9.872518 6.121803 45 H 2.554183 3.920944 3.532040 8.118885 4.475625 46 H 2.763856 4.791720 4.182509 8.565524 5.078146 47 H 2.689340 4.480399 4.393033 9.430212 5.579035 48 H 3.434342 5.703699 5.399226 10.233803 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029966 9.070150 9.021931 7.912593 6.702595 27 C 8.693264 9.599849 9.351823 8.128876 7.044988 28 C 10.076024 10.982753 10.710326 9.465549 8.406260 29 C 10.839033 11.845412 11.699223 10.509100 9.368460 30 C 10.323048 11.429451 11.446179 10.350726 9.120971 31 C 8.969700 10.100013 10.178246 9.135216 7.873591 32 H 7.940283 8.389085 8.111458 7.339839 6.831463 33 H 9.098706 10.063291 10.119538 9.214560 8.156744 34 H 5.101010 5.995348 5.840103 4.722208 3.528044 35 H 6.800796 8.069980 8.397423 7.540835 6.166306 36 H 2.928289 4.248913 5.272149 5.287066 4.290793 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244090 9.036022 8.656748 7.381732 6.399170 42 H 11.916322 12.911650 12.736542 11.525841 10.407201 43 H 11.054643 12.213248 12.312931 11.263327 10.000933 44 H 7.088621 8.245712 8.555080 7.776961 6.541114 45 H 5.419264 6.517946 6.812276 6.091299 4.901673 46 H 6.433232 7.420229 7.299540 6.144486 4.914641 47 H 6.774068 7.930421 8.086462 7.124113 5.812661 48 H 7.825988 8.928258 8.927681 7.816093 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616952 5.600287 6.417952 7.181064 7.194809 33 H 3.148153 3.671638 4.080240 4.070589 3.593792 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294815 8.306223 9.593912 10.024529 9.210571 37 H 8.335437 9.139974 10.509771 11.159166 10.518725 38 H 10.049567 10.624837 12.009954 12.843236 12.381167 39 H 8.134070 8.165242 9.447515 10.583528 10.567219 40 H 5.881352 6.107131 7.445937 8.457200 8.301729 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651459 4.732496 5.438040 5.221052 47 H 4.004023 4.723063 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462106 0.000000 33 H 3.094456 4.161893 0.000000 34 H 4.431156 5.026040 4.972626 0.000000 35 H 2.829464 7.117590 4.766393 3.474561 0.000000 36 H 7.850878 8.751897 8.539370 5.213389 5.205143 37 H 9.141951 8.403468 9.278368 5.631064 6.814883 38 H 11.035663 9.149342 10.906082 7.019985 8.938920 39 H 9.429218 7.386023 9.487666 5.010173 8.078583 40 H 7.113770 6.459456 7.565896 2.740056 5.624284 41 H 3.368894 5.262457 4.235578 3.170677 4.520368 42 H 3.389605 7.960979 4.837563 6.929719 6.060491 43 H 2.135754 7.984210 4.096515 6.552614 4.572661 44 H 2.806491 5.154002 2.676841 3.641807 2.556950 45 H 4.104421 4.599069 3.786385 2.555046 3.024811 46 H 4.246076 7.405855 6.245124 2.639474 3.062180 47 H 4.424374 8.587222 6.821984 3.870945 2.512267 48 H 3.062524 7.870429 5.725288 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707940 2.456663 0.000000 39 H 6.301641 4.959095 4.305496 0.000000 40 H 4.763461 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801659 10.082777 7.316164 5.416174 42 H 11.087533 12.242295 13.914778 11.558748 9.475781 43 H 9.723457 11.167132 13.133738 11.532034 9.223422 44 H 6.023849 7.103664 9.055052 8.290345 6.096557 45 H 4.826085 5.525886 7.338639 6.660649 4.587146 46 H 5.803128 6.868280 8.444913 6.372305 4.036965 47 H 5.371105 6.958229 8.858591 7.544093 5.157614 48 H 6.700432 8.105735 9.917367 8.081576 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490521 6.393202 6.056329 4.762127 4.404013 47 H 4.891513 6.870249 5.982051 4.903852 4.822663 48 H 3.550620 5.129055 4.541985 4.412032 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594484474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000012 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 895. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 895. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000037 0.000000595 0.000000251 2 9 0.000000313 0.000001071 0.000000645 3 9 -0.000000322 0.000000481 -0.000000051 4 8 -0.000000122 -0.000000018 -0.000000098 5 7 0.000000610 -0.000000255 0.000000485 6 7 0.000000584 -0.000000459 0.000000161 7 7 0.000001084 -0.000000409 0.000000563 8 7 -0.000000204 0.000000030 -0.000000185 9 7 -0.000000458 -0.000002033 -0.000001129 10 6 0.000000849 -0.000000686 0.000000322 11 6 0.000000754 -0.000000120 0.000000613 12 6 0.000000483 0.000000231 0.000000404 13 6 0.000000038 0.000000336 0.000000164 14 6 -0.000000171 0.000000620 0.000000112 15 6 -0.000000537 0.000000803 -0.000000087 16 6 -0.000000024 0.000000384 0.000000111 17 6 -0.000000136 0.000000141 0.000000032 18 6 -0.000000147 -0.000000054 -0.000000218 19 6 -0.000000432 -0.000001698 -0.000000990 20 6 -0.000000198 -0.000000557 -0.000000334 21 6 -0.000000105 -0.000000707 -0.000000316 22 6 -0.000000115 -0.000001148 -0.000000555 23 6 -0.000000307 -0.000001333 -0.000000715 24 6 -0.000000438 -0.000001125 -0.000000716 25 6 -0.000000377 -0.000000760 -0.000000599 26 6 0.000000006 0.000000560 0.000000227 27 6 -0.000000155 0.000000422 0.000000062 28 6 -0.000000170 0.000000631 0.000000128 29 6 -0.000000031 0.000000983 0.000000359 30 6 0.000000134 0.000001127 0.000000536 31 6 0.000000165 0.000000906 0.000000472 32 1 0.000000882 -0.000001027 0.000000235 33 1 0.000000807 0.000000254 0.000000650 34 1 -0.000000141 -0.000000133 -0.000000141 35 1 -0.000000020 0.000000872 0.000000326 36 1 -0.000000020 0.000000124 0.000000026 37 1 0.000000046 -0.000000575 -0.000000191 38 1 -0.000000073 -0.000001262 -0.000000541 39 1 -0.000000584 -0.000001277 -0.000000925 40 1 -0.000000478 -0.000000578 -0.000000579 41 1 -0.000000252 0.000000141 -0.000000131 42 1 -0.000000049 0.000001136 0.000000405 43 1 0.000000246 0.000001403 0.000000724 44 1 0.000000574 0.000000425 0.000000583 45 1 0.000000464 0.000000035 0.000000337 46 1 -0.000000684 0.000000535 -0.000000285 47 1 -0.000000681 0.000000985 -0.000000111 48 1 -0.000000571 0.000000982 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000597 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 0.000000023 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= 3.18D-11 DEPred=-1.06D-11 R=-2.99D+00 Trust test=-2.99D+00 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00175 0.00295 0.00323 0.00415 0.00662 Eigenvalues --- 0.00804 0.00954 0.01134 0.01360 0.01632 Eigenvalues --- 0.01806 0.01910 0.02046 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02189 0.02193 Eigenvalues --- 0.02194 0.02211 0.02219 0.02223 0.02237 Eigenvalues --- 0.02244 0.02262 0.02270 0.02297 0.02421 Eigenvalues --- 0.02496 0.02510 0.03246 0.04621 0.04679 Eigenvalues --- 0.04935 0.05133 0.05458 0.05555 0.05597 Eigenvalues --- 0.05779 0.05948 0.06693 0.06872 0.07278 Eigenvalues --- 0.07443 0.08563 0.08596 0.09781 0.12723 Eigenvalues --- 0.15029 0.15564 0.15761 0.15879 0.15957 Eigenvalues --- 0.15994 0.16000 0.16000 0.16006 0.16011 Eigenvalues --- 0.16017 0.16065 0.16168 0.16835 0.18347 Eigenvalues --- 0.18969 0.19485 0.20756 0.22018 0.22141 Eigenvalues --- 0.22444 0.22911 0.23291 0.23403 0.23975 Eigenvalues --- 0.24454 0.24680 0.24899 0.24942 0.25037 Eigenvalues --- 0.25175 0.25269 0.25796 0.25982 0.27625 Eigenvalues --- 0.27787 0.29463 0.29815 0.30696 0.31481 Eigenvalues --- 0.32791 0.33713 0.34452 0.34512 0.34552 Eigenvalues --- 0.34667 0.34780 0.34827 0.35324 0.35387 Eigenvalues --- 0.35419 0.35480 0.35489 0.35502 0.35572 Eigenvalues --- 0.35746 0.35891 0.35975 0.36591 0.36889 Eigenvalues --- 0.40236 0.40371 0.40992 0.41888 0.42440 Eigenvalues --- 0.43005 0.44487 0.45514 0.45998 0.46710 Eigenvalues --- 0.46891 0.46959 0.47577 0.47765 0.48102 Eigenvalues --- 0.48290 0.48909 0.49335 0.51640 0.52344 Eigenvalues --- 0.52933 0.54019 0.54800 0.56673 0.59607 Eigenvalues --- 0.62936 0.68311 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.61257625D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75209174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.889178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976628 6.695424 2 9 0 -1.994689 10.815162 2.800201 3 9 0 2.387068 9.360034 -0.035992 4 8 0 1.081031 8.426381 4.479690 5 7 0 1.111806 11.204130 5.090490 6 7 0 2.122533 10.931642 5.940637 7 7 0 2.691121 12.623241 4.552737 8 7 0 -0.489728 7.380869 6.490461 9 7 0 3.765542 4.212362 11.970360 10 6 0 3.042682 11.807415 5.578802 11 6 0 1.467813 12.209642 4.271989 12 6 0 -0.110348 10.433939 5.116215 13 6 0 -0.055250 9.193686 4.184282 14 6 0 -1.352907 8.342869 4.379063 15 6 0 -1.366167 7.118969 3.456171 16 6 0 -1.476041 7.894214 5.808498 17 6 0 -2.183967 7.277353 8.050533 18 6 0 -0.864697 7.031786 7.769193 19 6 0 2.980430 4.692426 11.260083 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115396 6.360253 10.059251 22 6 0 0.815456 5.786608 10.908682 23 6 0 2.015177 5.282121 10.387267 24 6 0 2.268700 5.360171 9.011578 25 6 0 1.328062 5.933179 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185418 9.289381 1.978348 28 6 0 1.299983 9.719844 0.665840 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782284 10.869042 0.796881 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000109 11.862378 6.079623 33 1 0 0.813083 12.606165 3.508438 34 1 0 0.897909 7.979767 5.329481 35 1 0 -2.211509 8.977345 4.142496 36 1 0 -2.733963 7.070000 8.957327 37 1 0 -1.029293 6.766907 10.479610 38 1 0 0.623727 5.734073 11.974926 39 1 0 3.197091 4.969555 8.608829 40 1 0 1.518921 5.987303 7.104940 41 1 0 1.958321 8.675349 2.423473 42 1 0 0.459784 10.823360 -0.974726 43 1 0 -1.569055 11.481934 0.371088 44 1 0 -0.941547 11.084414 4.839242 45 1 0 -0.251311 10.109645 6.148735 46 1 0 -0.485293 6.498883 3.638160 47 1 0 -2.260642 6.517204 3.635761 48 1 0 -1.365692 7.427316 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879051 5.595337 2.844277 0.000000 6 N 5.931242 5.179520 6.185469 3.081464 1.348543 7 N 7.626800 5.319525 5.638918 4.495704 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683417 13.135875 9.004149 10.161681 10 C 7.211651 5.837833 6.159985 4.060481 2.081029 11 C 6.590658 4.012437 5.246332 3.808648 1.344522 12 C 4.083921 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712544 3.806204 5.595028 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333870 9.519654 4.973067 5.919760 18 C 2.540638 6.346787 8.770156 4.068364 5.337647 19 C 8.183165 11.567598 12.236828 7.970186 9.162856 20 C 3.979676 7.629916 9.467176 4.744726 6.048308 21 C 4.695247 8.721913 10.824737 6.068923 7.046826 22 C 6.069245 9.946393 11.620036 6.954917 7.955422 23 C 6.759229 10.210639 11.198750 6.757105 7.996382 24 C 6.292592 9.301324 9.892999 5.599126 7.131984 25 C 4.977815 7.982389 8.956417 4.461154 6.108882 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648090 3.654738 28 C 7.588177 4.075548 1.343050 4.033168 4.670765 29 C 7.835391 3.614981 2.350891 4.945814 5.143079 30 C 6.922492 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998996 6.912950 6.801793 4.784023 3.123134 33 H 6.771969 3.404831 5.057448 4.299503 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240276 35 H 2.843564 2.286119 6.225201 3.355306 4.111167 36 H 2.447719 7.244513 10.599481 6.036819 6.843494 37 H 4.419104 8.734625 11.356659 6.573154 7.301771 38 H 6.765908 10.809678 12.669614 7.977230 8.806543 39 H 7.118196 9.739911 9.729613 5.785944 7.456343 40 H 4.922003 7.361010 7.944930 3.610096 5.607053 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364213 2.554670 4.507669 5.765411 5.434791 44 H 4.146812 2.310691 6.149883 3.359350 2.072128 45 H 3.494278 3.840547 6.765635 2.719232 2.043495 46 H 4.204405 4.648733 5.471383 2.622364 5.176808 47 H 3.462205 4.386495 6.569981 3.940044 5.954571 48 H 4.608834 3.468011 4.877589 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430788 0.000000 9 N 9.176370 11.265806 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952857 0.000000 11 C 2.201438 1.321502 5.663094 11.335827 2.085608 12 C 2.431695 3.599831 3.369527 10.035430 3.470162 13 C 3.293632 4.409100 2.965390 10.001753 4.286426 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734115 6.925392 3.169172 10.357327 6.776801 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029215 8.036142 2.305425 7.756021 7.344983 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243805 10.390862 6.482208 1.162479 9.105158 20 C 5.630243 7.867182 2.461140 5.389747 6.854079 21 C 6.547435 8.799048 3.730689 4.829850 7.727836 22 C 7.270578 9.521329 4.875023 3.508335 8.343756 23 C 7.190350 9.401632 5.085704 2.591206 8.170469 24 C 6.363437 8.532988 4.248315 3.508902 7.345063 25 C 5.530801 7.726949 2.867742 4.831009 6.645704 26 C 4.018075 4.363503 4.421553 11.335313 4.647520 27 C 4.390323 4.473169 5.177615 11.501021 4.770031 28 C 5.474352 5.047073 6.526874 12.814192 5.615350 29 C 6.166020 5.501317 7.202010 13.905226 6.287942 30 C 5.907631 5.408161 6.683547 13.778271 6.194972 31 C 4.902433 4.858708 5.358713 12.559586 5.424192 32 H 2.100209 2.150289 6.356992 9.658082 1.081901 33 H 3.230214 2.148926 6.155770 12.279132 3.145715 34 H 3.253734 5.037935 1.905804 8.155853 4.394667 35 H 5.082963 6.123450 3.320573 10.941008 6.138306 36 H 6.899149 8.925830 3.349426 7.712848 8.199217 37 H 6.919631 9.125017 4.072025 5.633691 8.124384 38 H 8.103936 10.335552 5.833615 3.490935 9.145885 39 H 6.619698 8.676796 4.888206 3.492330 7.480724 40 H 5.115314 7.205794 2.520771 5.645355 6.206823 41 H 4.181897 4.544954 4.920266 10.692397 4.576219 42 H 7.113277 6.226659 8.275345 14.906663 7.112556 43 H 6.704515 6.077653 7.445160 14.691757 6.963788 44 H 3.259600 3.955547 4.080062 10.965155 4.116279 45 H 2.520738 4.186082 2.760405 9.208929 3.749352 46 H 5.634848 6.959441 2.985556 9.629297 6.662823 47 H 6.634149 7.914827 3.468626 10.540054 7.738668 48 H 6.076901 6.932242 4.175804 11.318456 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206967 4.782693 4.811618 3.912248 4.669266 18 C 6.669426 4.379723 4.263872 3.667461 4.342952 19 C 10.374489 8.959073 8.918725 8.913584 9.256460 20 C 7.386162 5.359542 5.275984 4.929740 5.473938 21 C 8.379398 6.405353 6.522823 6.142210 6.763190 22 C 9.258868 7.483814 7.588403 7.339768 7.878743 23 C 9.256716 7.670924 7.619976 7.537286 7.927647 24 C 8.367818 6.824723 6.587819 6.593384 6.867909 25 C 7.390183 5.626436 5.332667 5.231826 5.558179 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724038 3.582629 2.532698 3.619725 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653907 29 C 4.687413 5.081946 4.350881 5.121834 5.093092 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660613 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627539 33 H 1.081162 2.855914 3.585497 4.860576 5.904336 34 H 4.397150 2.661771 1.921872 2.470082 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870904 4.948537 5.668861 37 H 8.625164 6.561827 6.816830 6.309125 7.040321 38 H 10.098550 8.346826 8.551261 8.271036 8.857019 39 H 8.614955 7.279904 6.928032 7.069134 7.210630 40 H 6.837086 5.136353 4.614017 4.607222 4.787266 41 H 4.018562 3.823989 2.724626 3.859935 3.813267 42 H 5.519594 6.129949 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068701 4.220177 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281013 6.755768 27 C 4.868255 7.229969 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846384 8.739471 29 C 6.573672 8.983922 8.545613 12.897761 9.538754 30 C 5.869175 8.214647 7.958924 12.719560 9.088156 31 C 4.527892 6.852971 6.606900 11.479948 7.760432 32 H 6.768165 7.946681 7.060850 8.904220 7.157136 33 H 5.721263 7.616376 7.214062 11.287722 8.079080 34 H 2.423306 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825939 2.737561 2.728298 4.581538 2.162646 38 H 6.862948 5.066134 4.646251 2.673963 3.406732 39 H 6.183336 5.881616 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746489 6.893090 42 H 7.638027 10.050816 9.622183 13.915192 10.609144 43 H 6.515046 8.776702 8.662096 13.614898 9.866102 44 H 3.376761 5.133197 5.001431 9.872518 6.121806 45 H 2.554184 3.920953 3.532045 8.118885 4.475628 46 H 2.763856 4.791717 4.182508 8.565526 5.078147 47 H 2.689339 4.480393 4.393031 9.430214 5.579035 48 H 3.434342 5.703696 5.399226 10.233804 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070154 9.021930 7.912587 6.702589 27 C 8.693268 9.599852 9.351821 8.128869 7.044982 28 C 10.076027 10.982756 10.710324 9.465543 8.406253 29 C 10.839037 11.845416 11.699222 10.509094 9.368454 30 C 10.323053 11.429455 11.446178 10.350720 9.120966 31 C 8.969705 10.100016 10.178245 9.135211 7.873586 32 H 7.940290 8.389089 8.111445 7.339812 6.831439 33 H 9.098717 10.063299 10.119533 9.214543 8.156729 34 H 5.101013 5.995351 5.840101 4.722202 3.528037 35 H 6.800797 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287068 4.290795 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244093 9.036024 8.656745 7.381725 6.399163 42 H 11.916325 12.911652 12.736541 11.525835 10.407195 43 H 11.054648 12.213252 12.312930 11.263321 10.000928 44 H 7.088633 8.245720 8.555080 7.776955 6.541107 45 H 5.419275 6.517955 6.812276 6.091291 4.901665 46 H 6.433231 7.420228 7.299542 6.144491 4.914646 47 H 6.774064 7.930418 8.086464 7.124119 5.812667 48 H 7.825988 8.928258 8.927683 7.816096 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600291 6.417958 7.181070 7.194815 33 H 3.148148 3.671630 4.080231 4.070584 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294817 8.306224 9.593913 10.024531 9.210573 37 H 8.335446 9.139982 10.509778 11.159174 10.518734 38 H 10.049573 10.624842 12.009959 12.843242 12.381173 39 H 8.134060 8.165232 9.447505 10.583518 10.567209 40 H 5.881341 6.107119 7.445926 8.457189 8.301719 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732492 5.438037 5.221050 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662842 3.187460 3.923779 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026036 4.972621 0.000000 35 H 2.829464 7.117590 4.766395 3.474561 0.000000 36 H 7.850881 8.751902 8.539383 5.213390 5.205144 37 H 9.141960 8.403487 9.278390 5.631071 6.814887 38 H 11.035669 9.149354 10.906096 7.019990 8.938922 39 H 9.429209 7.385982 9.487640 5.010164 8.078581 40 H 7.113760 6.459418 7.565870 2.740041 5.624281 41 H 3.368894 5.262460 4.235568 3.170676 4.520368 42 H 3.389605 7.960986 4.837558 6.929719 6.060491 43 H 2.135754 7.984216 4.096516 6.552614 4.572662 44 H 2.806491 5.154002 2.676844 3.641807 2.556951 45 H 4.104420 4.599068 3.786386 2.555047 3.024810 46 H 4.246074 7.405853 6.245119 2.639476 3.062180 47 H 4.424373 8.587220 6.821982 3.870945 2.512267 48 H 3.062522 7.870429 5.725284 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305452 0.000000 38 H 4.707938 2.456662 0.000000 39 H 6.301644 4.959094 4.305496 0.000000 40 H 4.763465 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801666 10.082782 7.316152 5.416161 42 H 11.087535 12.242303 13.914784 11.558738 9.475771 43 H 9.723461 11.167141 13.133745 11.532025 9.223413 44 H 6.023861 7.103683 9.055065 8.290332 6.096543 45 H 4.826095 5.525905 7.338652 6.660635 4.587129 46 H 5.803123 6.868276 8.444911 6.372312 4.036974 47 H 5.371098 6.958221 8.858586 7.544102 5.157625 48 H 6.700428 8.105733 9.917366 8.081581 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393199 6.056327 4.762127 4.404014 47 H 4.891511 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595029403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000006 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2302 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2741 2595. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 2 cycles NFock= 2 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 -0.000000134 0.000000633 0.000000249 2 9 0.000000297 0.000001071 0.000000641 3 9 -0.000000318 0.000000491 -0.000000051 4 8 -0.000000126 -0.000000004 -0.000000100 5 7 0.000000734 -0.000000280 0.000000570 6 7 0.000000483 -0.000000446 0.000000066 7 7 0.000001160 -0.000000373 0.000000617 8 7 -0.000000319 0.000000075 -0.000000120 9 7 -0.000000524 -0.000001999 -0.000001186 10 6 0.000000837 -0.000000706 0.000000313 11 6 0.000000614 -0.000000170 0.000000615 12 6 0.000000568 0.000000259 0.000000411 13 6 0.000000020 0.000000331 0.000000144 14 6 -0.000000153 0.000000666 0.000000095 15 6 -0.000000548 0.000000763 -0.000000090 16 6 0.000000139 0.000000237 0.000000135 17 6 -0.000000086 0.000000174 0.000000054 18 6 -0.000000130 -0.000000111 -0.000000336 19 6 -0.000000182 -0.000001849 -0.000000763 20 6 -0.000000192 -0.000000546 -0.000000280 21 6 -0.000000125 -0.000000711 -0.000000373 22 6 -0.000000198 -0.000001064 -0.000000531 23 6 -0.000000406 -0.000001280 -0.000000781 24 6 -0.000000460 -0.000001141 -0.000000860 25 6 -0.000000391 -0.000000729 -0.000000611 26 6 0.000000001 0.000000564 0.000000224 27 6 -0.000000155 0.000000426 0.000000058 28 6 -0.000000170 0.000000623 0.000000142 29 6 -0.000000041 0.000000994 0.000000356 30 6 0.000000137 0.000001124 0.000000523 31 6 0.000000190 0.000000902 0.000000476 32 1 0.000000894 -0.000001023 0.000000240 33 1 0.000000792 0.000000281 0.000000638 34 1 -0.000000174 -0.000000102 -0.000000152 35 1 -0.000000019 0.000000889 0.000000330 36 1 0.000000000 0.000000150 0.000000036 37 1 0.000000070 -0.000000548 -0.000000191 38 1 -0.000000044 -0.000001244 -0.000000509 39 1 -0.000000571 -0.000001325 -0.000000920 40 1 -0.000000499 -0.000000619 -0.000000553 41 1 -0.000000247 0.000000146 -0.000000135 42 1 -0.000000047 0.000001138 0.000000408 43 1 0.000000244 0.000001402 0.000000724 44 1 0.000000584 0.000000414 0.000000568 45 1 0.000000450 0.000000020 0.000000338 46 1 -0.000000694 0.000000539 -0.000000289 47 1 -0.000000691 0.000000976 -0.000000113 48 1 -0.000000574 0.000000983 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000600 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 0.000000050 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= 1.05D-11 DEPred=-1.89D-12 R=-5.54D+00 Trust test=-5.54D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00177 0.00291 0.00323 0.00412 0.00643 Eigenvalues --- 0.00805 0.00962 0.01145 0.01356 0.01632 Eigenvalues --- 0.01806 0.01911 0.02048 0.02074 0.02079 Eigenvalues --- 0.02138 0.02150 0.02183 0.02189 0.02192 Eigenvalues --- 0.02193 0.02210 0.02219 0.02223 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02297 0.02424 Eigenvalues --- 0.02495 0.02512 0.03250 0.04623 0.04679 Eigenvalues --- 0.04970 0.05139 0.05457 0.05553 0.05596 Eigenvalues --- 0.05806 0.05965 0.06696 0.06870 0.07284 Eigenvalues --- 0.07440 0.08572 0.08602 0.09789 0.12717 Eigenvalues --- 0.14985 0.15566 0.15764 0.15896 0.15957 Eigenvalues --- 0.15994 0.16000 0.16000 0.16006 0.16011 Eigenvalues --- 0.16017 0.16067 0.16167 0.16828 0.18416 Eigenvalues --- 0.18984 0.19461 0.20740 0.22024 0.22202 Eigenvalues --- 0.22511 0.22913 0.23286 0.23407 0.23969 Eigenvalues --- 0.24466 0.24680 0.24893 0.24938 0.25037 Eigenvalues --- 0.25162 0.25268 0.25796 0.26010 0.27587 Eigenvalues --- 0.27775 0.29458 0.29802 0.30696 0.31467 Eigenvalues --- 0.32780 0.33710 0.34452 0.34510 0.34551 Eigenvalues --- 0.34664 0.34774 0.34824 0.35326 0.35389 Eigenvalues --- 0.35419 0.35481 0.35488 0.35501 0.35574 Eigenvalues --- 0.35743 0.35898 0.35975 0.36591 0.36873 Eigenvalues --- 0.40242 0.40387 0.41036 0.41890 0.42440 Eigenvalues --- 0.43003 0.44498 0.45517 0.45961 0.46704 Eigenvalues --- 0.46891 0.46960 0.47577 0.47763 0.48102 Eigenvalues --- 0.48308 0.48895 0.49410 0.51638 0.52277 Eigenvalues --- 0.52932 0.54025 0.54738 0.56636 0.59601 Eigenvalues --- 0.62959 0.68266 1.26408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.28306658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77010330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 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0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000030 0.000004 NO Predicted change in Energy=-1.567650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976634 6.695423 2 9 0 -1.994692 10.815153 2.800197 3 9 0 2.387082 9.360053 -0.035985 4 8 0 1.081033 8.426380 4.479690 5 7 0 1.111795 11.204132 5.090493 6 7 0 2.122529 10.931641 5.940631 7 7 0 2.691094 12.623265 4.552752 8 7 0 -0.489726 7.380858 6.490455 9 7 0 3.765536 4.212349 11.970360 10 6 0 3.042667 11.807428 5.578804 11 6 0 1.467788 12.209659 4.272004 12 6 0 -0.110354 10.433932 5.116216 13 6 0 -0.055249 9.193681 4.184280 14 6 0 -1.352903 8.342860 4.379057 15 6 0 -1.366157 7.118959 3.456165 16 6 0 -1.476038 7.894205 5.808493 17 6 0 -2.183961 7.277361 8.050534 18 6 0 -0.864694 7.031786 7.769191 19 6 0 2.980426 4.692415 11.260082 20 6 0 0.122874 6.437169 8.679378 21 6 0 -0.115371 6.360302 10.059255 22 6 0 0.815480 5.786655 10.908687 23 6 0 2.015174 5.282114 10.387266 24 6 0 2.268675 5.360114 9.011569 25 6 0 1.328040 5.933125 8.170861 26 6 0 0.069023 9.646631 2.734898 27 6 0 1.185425 9.289389 1.978351 28 6 0 1.299993 9.719855 0.665844 29 6 0 0.336212 10.505672 0.054437 30 6 0 -0.782280 10.869043 0.796881 31 6 0 -0.894950 10.438595 2.108464 32 1 0 4.000097 11.862393 6.079621 33 1 0 0.813050 12.606187 3.508462 34 1 0 0.897911 7.979762 5.329478 35 1 0 -2.211507 8.977333 4.142489 36 1 0 -2.733954 7.070015 8.957331 37 1 0 -1.029246 6.767001 10.479618 38 1 0 0.623769 5.734161 11.974936 39 1 0 3.197047 4.969456 8.608816 40 1 0 1.518881 5.987211 7.104926 41 1 0 1.958331 8.675359 2.423477 42 1 0 0.459794 10.823371 -0.974722 43 1 0 -1.569053 11.481931 0.371087 44 1 0 -0.941556 11.084403 4.839243 45 1 0 -0.251317 10.109636 6.148735 46 1 0 -0.485284 6.498876 3.638157 47 1 0 -2.260632 6.517193 3.635752 48 1 0 -1.365679 7.427307 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916348 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634433 4.241110 4.792580 0.000000 5 N 5.441380 3.879049 5.595334 2.844280 0.000000 6 N 5.931231 5.179517 6.185452 3.081460 1.348543 7 N 7.626782 5.319521 5.638926 4.495717 2.190271 8 N 2.553702 5.260922 7.401869 2.757459 4.375178 9 N 9.342804 12.683419 13.135878 9.004152 10.161690 10 C 7.211637 5.837829 6.159975 4.060485 2.081029 11 C 6.590638 4.012434 5.246344 3.808662 1.344522 12 C 4.083905 3.009984 5.825425 2.419677 1.444825 13 C 4.031216 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874927 2.437447 3.842884 15 C 3.712553 3.806205 5.595035 2.957312 5.049743 16 C 1.734623 4.225018 7.157536 2.930451 4.262396 17 C 1.713046 6.333864 9.519655 4.973064 5.919745 18 C 2.540638 6.346783 8.770156 4.068361 5.337640 19 C 8.183164 11.567600 12.236831 7.970189 9.162863 20 C 3.979676 7.629914 9.467177 4.744725 6.048305 21 C 4.695248 8.721896 10.824724 6.068906 7.046788 22 C 6.069246 9.946380 11.620024 6.954903 7.955391 23 C 6.759228 10.210639 11.198752 6.757106 7.996386 24 C 6.292590 9.301338 9.893016 5.599144 7.132023 25 C 4.977813 7.982404 8.956435 4.461175 6.108923 26 C 5.260876 2.372472 3.623992 2.357430 3.010317 27 C 6.418400 3.621675 2.346598 2.648089 3.654736 28 C 7.588177 4.075548 1.343050 4.033167 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143076 30 C 6.922488 2.342247 3.607710 4.796000 4.704775 31 C 5.602180 1.352672 4.066159 3.684594 3.674992 32 H 7.998984 6.912946 6.801777 4.784025 3.123134 33 H 6.771946 3.404828 5.057476 4.299521 2.134907 34 H 4.096819 4.775338 5.736813 0.977314 3.240281 35 H 2.843562 2.286119 6.225202 3.355306 4.111166 36 H 2.447720 7.244506 10.599482 6.036814 6.843475 37 H 4.419106 8.734593 11.356633 6.573124 7.301702 38 H 6.765909 10.809656 12.669593 7.977209 8.806493 39 H 7.118194 9.739937 9.729644 5.785976 7.456410 40 H 4.921999 7.361039 7.944963 3.610142 5.607131 41 H 6.555293 4.510767 2.588742 2.249367 3.771510 42 H 8.869089 4.502731 2.595567 5.990168 6.112030 43 H 7.364209 2.554670 4.507669 5.765411 5.434787 44 H 4.146791 2.310692 6.149883 3.359349 2.072127 45 H 3.494260 3.840549 6.765633 2.719231 2.043495 46 H 4.204413 4.648735 5.471393 2.622365 5.176811 47 H 3.462219 4.386494 6.569988 3.940045 5.954572 48 H 4.608843 3.468013 4.877595 3.358150 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442324 6.430796 0.000000 9 N 9.176382 11.265826 7.627323 0.000000 10 C 1.320824 1.357194 5.736151 9.952876 0.000000 11 C 2.201438 1.321502 5.663100 11.335841 2.085608 12 C 2.431695 3.599831 3.369528 10.035433 3.470162 13 C 3.293628 4.409106 2.965391 10.001755 4.286427 14 C 4.606401 5.891176 2.475585 10.044273 5.723955 15 C 5.734112 6.925400 3.169170 10.357324 6.776803 16 C 4.710962 6.426965 1.304380 8.888125 5.982037 17 C 6.029204 8.036126 2.305425 7.756020 7.344971 18 C 5.241756 7.365714 1.377540 6.858431 6.547673 19 C 8.243815 10.390879 6.482208 1.162478 9.105174 20 C 5.630243 7.867184 2.461140 5.389747 6.854082 21 C 6.547396 8.799007 3.730685 4.829851 7.727796 22 C 7.270546 9.521296 4.875020 3.508336 8.343724 23 C 7.190358 9.401644 5.085704 2.591206 8.170482 24 C 6.363485 8.533045 4.248318 3.508903 7.345121 25 C 5.530850 7.727004 2.867746 4.831009 6.645761 26 C 4.018067 4.363508 4.421553 11.335316 4.647516 27 C 4.390310 4.473177 5.177616 11.501024 4.770025 28 C 5.474337 5.047079 6.526875 12.814195 5.615341 29 C 6.166008 5.501318 7.202011 13.905229 6.287932 30 C 5.907622 5.408160 6.683547 13.778274 6.194964 31 C 4.902425 4.858707 5.358713 12.559588 5.424186 32 H 2.100209 2.150289 6.357000 9.658105 1.081901 33 H 3.230214 2.148926 6.155775 12.279145 3.145715 34 H 3.253734 5.037948 1.905805 8.155856 4.394675 35 H 5.082962 6.123450 3.320573 10.941009 6.138305 36 H 6.899135 8.925808 3.349426 7.712844 8.199200 37 H 6.919560 9.124938 4.072017 5.633693 8.124307 38 H 8.103883 10.335493 5.833611 3.490935 9.145827 39 H 6.619778 8.676891 4.888212 3.492330 7.480820 40 H 5.115405 7.205892 2.520780 5.645356 6.206923 41 H 4.181883 4.544966 4.920267 10.692400 4.576214 42 H 7.113263 6.226659 8.275346 14.906666 7.112546 43 H 6.704507 6.077649 7.445161 14.691759 6.963780 44 H 3.259602 3.955543 4.080060 10.965157 4.116279 45 H 2.520742 4.186081 2.760405 9.208931 3.749353 46 H 5.634845 6.959454 2.985552 9.629292 6.662828 47 H 6.634148 7.914833 3.468624 10.540052 7.738670 48 H 6.076896 6.932251 4.175801 11.318453 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379861 1.552342 0.000000 14 C 4.787473 2.541636 1.563887 0.000000 15 C 5.883201 3.914314 2.559903 1.532918 0.000000 16 C 5.445186 2.965561 2.518997 1.503243 2.479219 17 C 7.206949 4.782678 4.811612 3.912248 4.669274 18 C 6.669419 4.379715 4.263869 3.667461 4.342954 19 C 10.374500 8.959075 8.918727 8.913584 9.256458 20 C 7.386161 5.359537 5.275982 4.929740 5.473938 21 C 8.379358 6.405320 6.522805 6.142204 6.763196 22 C 9.258836 7.483788 7.588389 7.339764 7.878747 23 C 9.256724 7.670924 7.619977 7.537286 7.927645 24 C 8.367865 6.824748 6.587836 6.593388 6.867900 25 C 7.390229 5.626464 5.332686 5.231831 5.558170 26 C 3.299750 2.514497 1.523586 2.534748 2.994844 27 C 3.724051 3.582628 2.532698 3.619726 3.661321 28 C 4.385393 4.722796 3.806959 4.766752 4.653913 29 C 4.687420 5.081946 4.350881 5.121836 5.093097 30 C 4.351613 4.392888 3.848361 4.420316 4.634202 31 C 3.660615 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211542 6.628246 7.627540 33 H 1.081163 2.855913 3.585508 4.860581 5.904349 34 H 4.397162 2.661772 1.921872 2.470082 3.062072 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125445 5.740503 5.870897 4.948538 5.668870 37 H 8.625090 6.561770 6.816797 6.309115 7.040332 38 H 10.098495 8.346786 8.551238 8.271030 8.857027 39 H 8.615034 7.279949 6.928061 7.069141 7.210617 40 H 6.837171 5.136410 4.614055 4.607232 4.787249 41 H 4.018577 3.823988 2.724626 3.859937 3.813272 42 H 5.519600 6.129948 5.434746 6.172662 6.057188 43 H 4.996913 5.073693 4.697673 5.095519 5.347373 44 H 2.718988 1.091202 2.188457 2.810166 4.221129 45 H 3.299627 1.091391 2.176350 2.732536 4.175757 46 H 6.068715 4.220178 2.783012 2.168404 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862985 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719455 3.025727 2.501354 3.715883 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322717 5.203274 4.267237 1.428728 2.798542 24 C 5.541137 4.942206 3.762445 2.451167 2.423812 25 C 4.158061 3.762393 2.485252 3.716588 1.401812 26 C 3.860724 6.240621 5.749204 10.281015 6.755767 27 C 4.868256 7.229967 6.544737 10.512123 7.359887 28 C 6.122596 8.522755 7.897412 11.846387 8.739472 29 C 6.573672 8.983920 8.545612 12.897763 9.538754 30 C 5.869175 8.214643 7.958922 12.719562 9.088155 31 C 4.527891 6.852966 6.606897 11.479949 7.760431 32 H 6.768166 7.946671 7.060850 8.904240 7.157140 33 H 5.721262 7.616356 7.214054 11.287733 8.079078 34 H 2.423305 4.170785 3.155572 7.093348 3.768568 35 H 2.118879 4.261863 4.330361 9.796776 5.699572 36 H 3.489531 1.080632 2.215236 6.603770 2.939254 37 H 4.825932 2.737569 2.728297 4.581539 2.162645 38 H 6.862945 5.066138 4.646251 2.673963 3.406732 39 H 6.183340 5.881611 4.632053 2.674489 3.407301 40 H 3.779802 4.033571 2.685854 4.591071 2.151789 41 H 4.885020 7.125780 6.264779 9.746492 6.893090 42 H 7.638028 10.050815 9.622183 13.915194 10.609144 43 H 6.515045 8.776698 8.662093 13.614900 9.866101 44 H 3.376756 5.133179 5.001421 9.872518 6.121799 45 H 2.554181 3.920935 3.532034 8.118885 4.475621 46 H 2.763856 4.791724 4.182509 8.565523 5.078146 47 H 2.689341 4.480406 4.393036 9.430212 5.579038 48 H 3.434343 5.703703 5.399227 10.233802 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029954 9.070140 9.021931 7.912604 6.702607 27 C 8.693252 9.599839 9.351823 8.128886 7.045000 28 C 10.076012 10.982744 10.710325 9.465559 8.406271 29 C 10.839022 11.845403 11.699223 10.509110 9.368471 30 C 10.323037 11.429441 11.446179 10.350736 9.120982 31 C 8.969688 10.100003 10.178246 9.135226 7.873602 32 H 7.940250 8.389056 8.111461 7.339876 6.831500 33 H 9.098677 10.063267 10.119540 9.214587 8.156772 34 H 5.100998 5.995339 5.840103 4.722218 3.528057 35 H 6.800791 8.069976 8.397423 7.540839 6.166310 36 H 2.928294 4.248915 5.272146 5.287060 4.290786 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244079 9.036012 8.656747 7.381743 6.399182 42 H 11.916311 12.911640 12.736542 11.525851 10.407211 43 H 11.054632 12.213238 12.312931 11.263336 10.000943 44 H 7.088599 8.245693 8.555079 7.776977 6.541132 45 H 5.419239 6.517926 6.812275 6.091316 4.901693 46 H 6.433238 7.420233 7.299539 6.144479 4.914633 47 H 6.774080 7.930431 8.086463 7.124104 5.812651 48 H 7.825992 8.928261 8.927681 7.816089 6.534621 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616949 5.600281 6.417945 7.181057 7.194805 33 H 3.148166 3.671655 4.080257 4.070604 3.593803 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039805 4.996903 5.053599 4.100530 36 H 7.294813 8.306222 9.593912 10.024529 9.210569 37 H 8.335415 9.139954 10.509751 11.159146 10.518704 38 H 10.049551 10.624821 12.009938 12.843220 12.381151 39 H 8.134089 8.165262 9.447534 10.583547 10.567237 40 H 5.881376 6.107155 7.445960 8.457221 8.301750 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051227 45 H 3.459953 4.486551 5.711444 6.135349 5.431479 46 H 3.321369 3.651464 4.732501 5.438044 5.221055 47 H 4.004024 4.723066 5.635197 5.956289 5.402157 48 H 2.662845 3.187465 3.923785 4.232163 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462103 0.000000 33 H 3.094465 4.161893 0.000000 34 H 4.431156 5.026042 4.972635 0.000000 35 H 2.829464 7.117589 4.766395 3.474561 0.000000 36 H 7.850876 8.751888 8.539356 5.213387 5.205143 37 H 9.141929 8.403409 9.278317 5.631045 6.814874 38 H 11.035647 9.149293 10.906042 7.019971 8.938915 39 H 9.429237 7.386088 9.487713 5.010192 8.078590 40 H 7.113792 6.459524 7.565949 2.740087 5.624292 41 H 3.368894 5.262451 4.235595 3.170676 4.520369 42 H 3.389605 7.960972 4.837578 6.929719 6.060492 43 H 2.135754 7.984206 4.096521 6.552613 4.572662 44 H 2.806491 5.154002 2.676835 3.641807 2.556949 45 H 4.104421 4.599071 3.786382 2.555047 3.024811 46 H 4.246078 7.405856 6.245137 2.639473 3.062180 47 H 4.424374 8.587222 6.821991 3.870944 2.512266 48 H 3.062526 7.870427 5.725300 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707946 2.456664 0.000000 39 H 6.301633 4.959095 4.305496 0.000000 40 H 4.763452 4.299950 4.958050 2.472600 0.000000 41 H 8.202799 8.801639 10.082762 7.316184 5.416200 42 H 11.087533 12.242275 13.914762 11.558766 9.475802 43 H 9.723456 11.167111 13.133722 11.532052 9.223441 44 H 6.023840 7.103624 9.055024 8.290373 6.096592 45 H 4.826074 5.525841 7.338609 6.660680 4.587187 46 H 5.803131 6.868288 8.444920 6.372294 4.036950 47 H 5.371113 6.958248 8.858606 7.544078 5.157593 48 H 6.700437 8.105740 9.917371 8.081570 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477584 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490527 6.393206 6.056331 4.762127 4.404013 47 H 4.891516 6.870252 5.982052 4.903851 4.822663 48 H 3.550622 5.129058 4.541987 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593928072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000030 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 1397. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2598 2524. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1017. Iteration 1 A^-1*A deviation from orthogonality is 4.16D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000163 0.000000539 0.000000217 2 9 0.000000375 0.000001040 0.000000631 3 9 -0.000000305 0.000000467 -0.000000070 4 8 -0.000000066 -0.000000031 -0.000000176 5 7 0.000000611 0.000000198 0.000000168 6 7 0.000000893 -0.000000693 0.000000655 7 7 0.000000570 -0.000000517 0.000000336 8 7 -0.000000040 -0.000000073 -0.000000115 9 7 -0.000000351 -0.000002099 -0.000001037 10 6 0.000000823 -0.000000754 0.000000356 11 6 0.000000943 0.000000096 0.000000413 12 6 0.000000315 0.000000024 0.000000310 13 6 0.000000083 0.000000387 0.000000148 14 6 -0.000000178 0.000000433 0.000000158 15 6 -0.000000542 0.000000882 -0.000000057 16 6 -0.000000501 0.000000683 -0.000000092 17 6 0.000000005 0.000000189 -0.000000088 18 6 -0.000000123 -0.000000194 0.000000245 19 6 -0.000000602 -0.000001584 -0.000001136 20 6 -0.000000241 -0.000000509 -0.000000496 21 6 -0.000000052 -0.000000709 -0.000000423 22 6 -0.000000136 -0.000001159 -0.000000561 23 6 -0.000000273 -0.000001350 -0.000000737 24 6 -0.000000439 -0.000001094 -0.000000700 25 6 -0.000000454 -0.000000733 -0.000000472 26 6 0.000000048 0.000000557 0.000000245 27 6 -0.000000106 0.000000396 0.000000047 28 6 -0.000000232 0.000000659 0.000000141 29 6 0.000000027 0.000000963 0.000000345 30 6 0.000000132 0.000001128 0.000000573 31 6 0.000000029 0.000000965 0.000000462 32 1 0.000000918 -0.000001044 0.000000269 33 1 0.000000938 0.000000170 0.000000825 34 1 -0.000000131 -0.000000182 -0.000000046 35 1 -0.000000008 0.000000878 0.000000336 36 1 -0.000000059 0.000000096 0.000000037 37 1 0.000000024 -0.000000606 -0.000000164 38 1 -0.000000088 -0.000001273 -0.000000556 39 1 -0.000000596 -0.000001258 -0.000000926 40 1 -0.000000430 -0.000000580 -0.000000614 41 1 -0.000000288 0.000000148 -0.000000127 42 1 -0.000000057 0.000001137 0.000000406 43 1 0.000000244 0.000001403 0.000000716 44 1 0.000000573 0.000000457 0.000000619 45 1 0.000000480 0.000000036 0.000000384 46 1 -0.000000664 0.000000538 -0.000000287 47 1 -0.000000665 0.000000990 -0.000000117 48 1 -0.000000566 0.000000980 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000070 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= -5.14D-11 DEPred=-1.57D-11 R= 3.28D+00 Trust test= 3.28D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00175 0.00296 0.00323 0.00417 0.00661 Eigenvalues --- 0.00804 0.00955 0.01130 0.01365 0.01631 Eigenvalues --- 0.01806 0.01909 0.02045 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02189 0.02193 Eigenvalues --- 0.02195 0.02211 0.02219 0.02224 0.02237 Eigenvalues --- 0.02244 0.02262 0.02270 0.02297 0.02421 Eigenvalues --- 0.02495 0.02510 0.03246 0.04623 0.04679 Eigenvalues --- 0.04931 0.05131 0.05459 0.05555 0.05596 Eigenvalues --- 0.05771 0.05951 0.06699 0.06875 0.07279 Eigenvalues --- 0.07446 0.08553 0.08596 0.09783 0.12725 Eigenvalues --- 0.15049 0.15561 0.15761 0.15876 0.15957 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16017 0.16067 0.16167 0.16849 0.18326 Eigenvalues --- 0.18958 0.19462 0.20737 0.22016 0.22133 Eigenvalues --- 0.22440 0.22912 0.23298 0.23407 0.23976 Eigenvalues --- 0.24436 0.24682 0.24903 0.24936 0.25035 Eigenvalues --- 0.25154 0.25282 0.25800 0.25972 0.27639 Eigenvalues --- 0.27779 0.29472 0.29811 0.30694 0.31475 Eigenvalues --- 0.32824 0.33710 0.34453 0.34511 0.34551 Eigenvalues --- 0.34674 0.34783 0.34827 0.35327 0.35394 Eigenvalues --- 0.35419 0.35481 0.35490 0.35502 0.35597 Eigenvalues --- 0.35750 0.35889 0.35975 0.36603 0.36886 Eigenvalues --- 0.40243 0.40383 0.40991 0.41891 0.42438 Eigenvalues --- 0.43002 0.44485 0.45512 0.46018 0.46720 Eigenvalues --- 0.46881 0.46959 0.47585 0.47770 0.48103 Eigenvalues --- 0.48336 0.48929 0.49300 0.51589 0.52343 Eigenvalues --- 0.52858 0.54011 0.54775 0.56638 0.59611 Eigenvalues --- 0.62886 0.68263 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.72936874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74577554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 -0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-2.033997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976632 6.695426 2 9 0 -1.994689 10.815162 2.800202 3 9 0 2.387067 9.360031 -0.035993 4 8 0 1.081032 8.426383 4.479691 5 7 0 1.111807 11.204133 5.090487 6 7 0 2.122535 10.931647 5.940633 7 7 0 2.691119 12.623245 4.552730 8 7 0 -0.489727 7.380871 6.490463 9 7 0 3.765539 4.212355 11.970360 10 6 0 3.042682 11.807421 5.578796 11 6 0 1.467811 12.209645 4.271984 12 6 0 -0.110347 10.433941 5.116215 13 6 0 -0.055249 9.193687 4.184283 14 6 0 -1.352905 8.342870 4.379064 15 6 0 -1.366165 7.118969 3.456174 16 6 0 -1.476040 7.894216 5.808500 17 6 0 -2.183966 7.277355 8.050535 18 6 0 -0.864697 7.031788 7.769195 19 6 0 2.980427 4.692420 11.260083 20 6 0 0.122870 6.437170 8.679381 21 6 0 -0.115399 6.360246 10.059251 22 6 0 0.815452 5.786600 10.908682 23 6 0 2.015175 5.282116 10.387267 24 6 0 2.268701 5.360173 9.011579 25 6 0 1.328063 5.933182 8.170871 26 6 0 0.069020 9.646631 2.734899 27 6 0 1.185418 9.289380 1.978348 28 6 0 1.299983 9.719842 0.665839 29 6 0 0.336204 10.505663 0.054434 30 6 0 -0.782284 10.869041 0.796881 31 6 0 -0.894951 10.438598 2.108466 32 1 0 4.000110 11.862386 6.079616 33 1 0 0.813079 12.606166 3.508433 34 1 0 0.897910 7.979768 5.329482 35 1 0 -2.211508 8.977345 4.142497 36 1 0 -2.733963 7.070003 8.957329 37 1 0 -1.029297 6.766897 10.479610 38 1 0 0.623721 5.734060 11.974925 39 1 0 3.197094 4.969560 8.608830 40 1 0 1.518925 5.987311 7.104942 41 1 0 1.958321 8.675348 2.423473 42 1 0 0.459783 10.823358 -0.974727 43 1 0 -1.569055 11.481932 0.371088 44 1 0 -0.941547 11.084414 4.839243 45 1 0 -0.251308 10.109647 6.148736 46 1 0 -0.485291 6.498884 3.638163 47 1 0 -2.260640 6.517204 3.635764 48 1 0 -1.365689 7.427315 2.407834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916354 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792581 0.000000 5 N 5.441396 3.879049 5.595337 2.844278 0.000000 6 N 5.931244 5.179518 6.185467 3.081465 1.348543 7 N 7.626799 5.319522 5.638917 4.495705 2.190271 8 N 2.553702 5.260922 7.401868 2.757460 4.375178 9 N 9.342805 12.683418 13.135877 9.004151 10.161689 10 C 7.211652 5.837831 6.159984 4.060483 2.081029 11 C 6.590657 4.012434 5.246331 3.808649 1.344522 12 C 4.083920 3.009982 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002819 5.874924 2.437448 3.842884 15 C 3.712544 3.806204 5.595028 2.957312 5.049742 16 C 1.734622 4.225019 7.157535 2.930452 4.262399 17 C 1.713046 6.333870 9.519654 4.973068 5.919763 18 C 2.540638 6.346787 8.770156 4.068365 5.337651 19 C 8.183165 11.567599 12.236829 7.970188 9.162864 20 C 3.979676 7.629917 9.467177 4.744727 6.048314 21 C 4.695247 8.721916 10.824740 6.068925 7.046836 22 C 6.069245 9.946396 11.620038 6.954920 7.955432 23 C 6.759229 10.210640 11.198752 6.757106 7.996389 24 C 6.292592 9.301323 9.892999 5.599125 7.131987 25 C 4.977815 7.982387 8.956417 4.461153 6.108884 26 C 5.260880 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648090 3.654737 28 C 7.588176 4.075548 1.343050 4.033168 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143078 30 C 6.922491 2.342247 3.607710 4.796000 4.704776 31 C 5.602185 1.352672 4.066159 3.684594 3.674993 32 H 7.998998 6.912948 6.801791 4.784025 3.123134 33 H 6.771967 3.404827 5.057448 4.299503 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240278 35 H 2.843564 2.286119 6.225200 3.355306 4.111167 36 H 2.447718 7.244513 10.599481 6.036819 6.843497 37 H 4.419104 8.734630 11.356663 6.573158 7.301784 38 H 6.765907 10.809682 12.669617 7.977234 8.806556 39 H 7.118196 9.739909 9.729612 5.785942 7.456344 40 H 4.922003 7.361007 7.944927 3.610092 5.607051 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112033 43 H 7.364212 2.554670 4.507669 5.765411 5.434788 44 H 4.146809 2.310691 6.149885 3.359350 2.072128 45 H 3.494279 3.840548 6.765634 2.719231 2.043495 46 H 4.204405 4.648734 5.471383 2.622364 5.176808 47 H 3.462206 4.386495 6.569980 3.940044 5.954571 48 H 4.608835 3.468012 4.877588 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442324 6.430792 0.000000 9 N 9.176381 11.265819 7.627323 0.000000 10 C 1.320824 1.357194 5.736149 9.952871 0.000000 11 C 2.201439 1.321502 5.663097 11.335837 2.085608 12 C 2.431695 3.599831 3.369529 10.035434 3.470162 13 C 3.293633 4.409100 2.965391 10.001754 4.286426 14 C 4.606403 5.891171 2.475586 10.044272 5.723955 15 C 5.734115 6.925391 3.169171 10.357324 6.776802 16 C 4.710964 6.426965 1.304381 8.888125 5.982038 17 C 6.029220 8.036145 2.305425 7.756022 7.344988 18 C 5.241765 7.365723 1.377540 6.858431 6.547682 19 C 8.243815 10.390874 6.482208 1.162479 9.105171 20 C 5.630251 7.867190 2.461140 5.389748 6.854088 21 C 6.547448 8.799061 3.730690 4.829850 7.727850 22 C 7.270591 9.521343 4.875023 3.508336 8.343772 23 C 7.190360 9.401643 5.085704 2.591206 8.170482 24 C 6.363442 8.532994 4.248314 3.508903 7.345070 25 C 5.530805 7.726953 2.867741 4.831009 6.645709 26 C 4.018074 4.363501 4.421553 11.335315 4.647519 27 C 4.390322 4.473168 5.177616 11.501022 4.770030 28 C 5.474350 5.047071 6.526874 12.814194 5.615348 29 C 6.166018 5.501313 7.202011 13.905227 6.287939 30 C 5.907629 5.408157 6.683547 13.778273 6.194968 31 C 4.902431 4.858705 5.358713 12.559588 5.424189 32 H 2.100209 2.150289 6.356998 9.658099 1.081901 33 H 3.230214 2.148926 6.155771 12.279141 3.145715 34 H 3.253737 5.037938 1.905805 8.155854 4.394671 35 H 5.082963 6.123449 3.320573 10.941009 6.138306 36 H 6.899154 8.925833 3.349426 7.712848 8.199222 37 H 6.919647 9.125032 4.072026 5.633691 8.124400 38 H 8.103952 10.335569 5.833616 3.490935 9.145904 39 H 6.619701 8.676799 4.888205 3.492330 7.480728 40 H 5.115313 7.205793 2.520769 5.645355 6.206822 41 H 4.181897 4.544955 4.920266 10.692399 4.576219 42 H 7.113274 6.226655 8.275346 14.906665 7.112553 43 H 6.704512 6.077649 7.445160 14.691759 6.963784 44 H 3.259600 3.955547 4.080062 10.965158 4.116279 45 H 2.520738 4.186082 2.760406 9.208932 3.749351 46 H 5.634849 6.959441 2.985554 9.629292 6.662824 47 H 6.634150 7.914826 3.468625 10.540050 7.738668 48 H 6.076901 6.932241 4.175803 11.318453 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552342 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206969 4.782694 4.811619 3.912248 4.669266 18 C 6.669429 4.379725 4.263873 3.667461 4.342951 19 C 10.374498 8.959077 8.918727 8.913584 9.256457 20 C 7.386168 5.359545 5.275985 4.929740 5.473935 21 C 8.379408 6.405359 6.522826 6.142210 6.763188 22 C 9.258879 7.483820 7.588406 7.339769 7.878740 23 C 9.256725 7.670927 7.619977 7.537286 7.927644 24 C 8.367822 6.824723 6.587819 6.593383 6.867906 25 C 7.390185 5.626435 5.332667 5.231825 5.558177 26 C 3.299740 2.514497 1.523586 2.534747 2.994841 27 C 3.724037 3.582629 2.532698 3.619724 3.661315 28 C 4.385380 4.722797 3.806959 4.766750 4.653907 29 C 4.687410 5.081946 4.350881 5.121834 5.093092 30 C 4.351607 4.392887 3.848361 4.420315 4.634199 31 C 3.660609 3.108405 2.562015 3.123686 3.613627 32 H 3.130601 4.456956 5.211543 6.628246 7.627540 33 H 1.081162 2.855914 3.585496 4.860574 5.904335 34 H 4.397152 2.661772 1.921872 2.470082 3.062073 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125471 5.740522 5.870904 4.948537 5.668860 37 H 8.625177 6.561836 6.816834 6.309127 7.040319 38 H 10.098564 8.346834 8.551265 8.271036 8.857016 39 H 8.614957 7.279902 6.928030 7.069132 7.210628 40 H 6.837083 5.136349 4.614014 4.607220 4.787265 41 H 4.018562 3.823989 2.724626 3.859935 3.813265 42 H 5.519591 6.129948 5.434746 6.172660 6.057183 43 H 4.996910 5.073692 4.697673 5.095518 5.347371 44 H 2.718994 1.091202 2.188458 2.810168 4.221130 45 H 3.299630 1.091391 2.176350 2.732537 4.175758 46 H 6.068701 4.220177 2.783010 2.168403 1.092503 47 H 6.834471 4.707050 3.511151 2.170146 1.092913 48 H 5.862973 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942210 3.762445 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860724 6.240625 5.749206 10.281015 6.755769 27 C 4.868255 7.229969 6.544739 10.512122 7.359888 28 C 6.122595 8.522756 7.897413 11.846386 8.739472 29 C 6.573671 8.983922 8.545613 12.897762 9.538755 30 C 5.869174 8.214647 7.958924 12.719561 9.088157 31 C 4.527891 6.852971 6.606900 11.479949 7.760433 32 H 6.768167 7.946687 7.060858 8.904236 7.157146 33 H 5.721262 7.616377 7.214064 11.287730 8.079084 34 H 2.423307 4.170789 3.155575 7.093347 3.768570 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183335 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746491 6.893091 42 H 7.638026 10.050816 9.622184 13.915194 10.609145 43 H 6.515045 8.776702 8.662096 13.614899 9.866103 44 H 3.376759 5.133196 5.001431 9.872520 6.121807 45 H 2.554185 3.920955 3.532047 8.118888 4.475630 46 H 2.763856 4.791716 4.182506 8.565522 5.078144 47 H 2.689339 4.480392 4.393029 9.430210 5.579032 48 H 3.434342 5.703695 5.399225 10.233801 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029974 9.070156 9.021932 7.912587 6.702588 27 C 8.693270 9.599855 9.351822 8.128869 7.044981 28 C 10.076030 10.982759 10.710325 9.465542 8.406253 29 C 10.839040 11.845418 11.699223 10.509094 9.368453 30 C 10.323055 11.429457 11.446179 10.350720 9.120965 31 C 8.969707 10.100019 10.178246 9.135211 7.873585 32 H 7.940306 8.389107 8.111460 7.339821 6.831445 33 H 9.098725 10.063308 10.119540 9.214546 8.156730 34 H 5.101016 5.995353 5.840103 4.722201 3.528036 35 H 6.800799 8.069982 8.397424 7.540833 6.166303 36 H 2.928287 4.248912 5.272150 5.287070 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244096 9.036027 8.656747 7.381724 6.399163 42 H 11.916328 12.911655 12.736542 11.525835 10.407194 43 H 11.054651 12.213255 12.312931 11.263321 10.000927 44 H 7.088637 8.245725 8.555082 7.776954 6.541106 45 H 5.419281 6.517960 6.812279 6.091291 4.901664 46 H 6.433227 7.420224 7.299538 6.144488 4.914643 47 H 6.774060 7.930414 8.086460 7.124116 5.812665 48 H 7.825986 8.928255 8.927680 7.816093 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616954 5.600290 6.417956 7.181067 7.194812 33 H 3.148146 3.671629 4.080230 4.070581 3.593786 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039803 4.996900 5.053597 4.100529 36 H 7.294817 8.306224 9.593913 10.024531 9.210573 37 H 8.335450 9.139986 10.509783 11.159178 10.518738 38 H 10.049577 10.624846 12.009963 12.843246 12.381177 39 H 8.134059 8.165230 9.447503 10.583516 10.567207 40 H 5.881338 6.107116 7.445923 8.457186 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732493 5.438037 5.221050 47 H 4.004021 4.723060 5.635190 5.956284 5.402155 48 H 2.662842 3.187459 3.923778 4.232157 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462107 0.000000 33 H 3.094451 4.161893 0.000000 34 H 4.431156 5.026039 4.972622 0.000000 35 H 2.829464 7.117590 4.766393 3.474561 0.000000 36 H 7.850881 8.751909 8.539384 5.213391 5.205144 37 H 9.141964 8.403505 9.278401 5.631075 6.814889 38 H 11.035673 9.149375 10.906108 7.019993 8.938924 39 H 9.429207 7.385988 9.487641 5.010162 8.078579 40 H 7.113757 6.459419 7.565867 2.740038 5.624279 41 H 3.368894 5.262461 4.235569 3.170676 4.520367 42 H 3.389605 7.960983 4.837556 6.929719 6.060490 43 H 2.135754 7.984212 4.096511 6.552614 4.572661 44 H 2.806491 5.154002 2.676844 3.641808 2.556950 45 H 4.104421 4.599068 3.786387 2.555047 3.024812 46 H 4.246074 7.405854 6.245118 2.639474 3.062180 47 H 4.424373 8.587221 6.821980 3.870944 2.512267 48 H 3.062523 7.870429 5.725282 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202800 8.801670 10.082785 7.316151 5.416158 42 H 11.087534 12.242307 13.914787 11.558736 9.475768 43 H 9.723460 11.167145 13.133748 11.532024 9.223410 44 H 6.023860 7.103689 9.055071 8.290330 6.096538 45 H 4.826097 5.525914 7.338659 6.660633 4.587125 46 H 5.803122 6.868273 8.444907 6.372309 4.036972 47 H 5.371096 6.958217 8.858581 7.544100 5.157625 48 H 6.700428 8.105732 9.917363 8.081578 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477586 5.986161 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772391 0.000000 46 H 3.490518 6.393199 6.056327 4.762127 4.404014 47 H 4.891509 6.870246 5.982050 4.903853 4.822664 48 H 3.550617 5.129052 4.541984 4.412032 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594017792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000038 -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 3.33D-15 for 425. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2431 611. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000197 0.000000639 0.000000245 2 9 0.000000274 0.000001081 0.000000640 3 9 -0.000000334 0.000000504 -0.000000042 4 8 -0.000000141 0.000000012 -0.000000169 5 7 0.000000627 -0.000000323 0.000000520 6 7 0.000000470 -0.000000367 0.000000057 7 7 0.000001181 -0.000000274 0.000000512 8 7 -0.000000344 0.000000134 -0.000000145 9 7 -0.000000439 -0.000002050 -0.000001109 10 6 0.000000810 -0.000000803 0.000000328 11 6 0.000000730 -0.000000220 0.000000816 12 6 0.000000596 0.000000150 0.000000401 13 6 0.000000056 0.000000455 0.000000164 14 6 -0.000000115 0.000000700 0.000000117 15 6 -0.000000546 0.000000703 -0.000000097 16 6 0.000000194 0.000000105 0.000000210 17 6 -0.000000100 0.000000192 0.000000047 18 6 -0.000000172 -0.000000107 -0.000000461 19 6 -0.000000647 -0.000001569 -0.000001182 20 6 -0.000000210 -0.000000503 -0.000000318 21 6 -0.000000090 -0.000000777 -0.000000196 22 6 0.000000187 -0.000001209 -0.000000638 23 6 -0.000000320 -0.000001334 -0.000000642 24 6 -0.000000528 -0.000001185 -0.000000511 25 6 -0.000000190 -0.000000819 -0.000000598 26 6 0.000000016 0.000000522 0.000000259 27 6 -0.000000145 0.000000429 0.000000037 28 6 -0.000000173 0.000000613 0.000000141 29 6 -0.000000045 0.000000992 0.000000361 30 6 0.000000155 0.000001120 0.000000488 31 6 0.000000191 0.000000923 0.000000463 32 1 0.000000905 -0.000001001 0.000000233 33 1 0.000000763 0.000000302 0.000000616 34 1 -0.000000201 -0.000000108 -0.000000098 35 1 -0.000000025 0.000000899 0.000000327 36 1 0.000000002 0.000000157 0.000000061 37 1 0.000000032 -0.000000507 -0.000000204 38 1 -0.000000062 -0.000001211 -0.000000589 39 1 -0.000000649 -0.000001294 -0.000000929 40 1 -0.000000538 -0.000000618 -0.000000578 41 1 -0.000000242 0.000000149 -0.000000130 42 1 -0.000000047 0.000001137 0.000000417 43 1 0.000000244 0.000001401 0.000000729 44 1 0.000000604 0.000000430 0.000000551 45 1 0.000000455 0.000000030 0.000000327 46 1 -0.000000708 0.000000550 -0.000000293 47 1 -0.000000709 0.000000960 -0.000000117 48 1 -0.000000578 0.000000992 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000075 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= 4.32D-11 DEPred=-2.03D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00288 0.00323 0.00411 0.00634 Eigenvalues --- 0.00805 0.00963 0.01147 0.01360 0.01632 Eigenvalues --- 0.01806 0.01913 0.02049 0.02074 0.02079 Eigenvalues --- 0.02138 0.02150 0.02184 0.02190 0.02192 Eigenvalues --- 0.02193 0.02210 0.02219 0.02224 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02296 0.02425 Eigenvalues --- 0.02495 0.02513 0.03250 0.04626 0.04678 Eigenvalues --- 0.04977 0.05142 0.05459 0.05553 0.05595 Eigenvalues --- 0.05815 0.05975 0.06701 0.06872 0.07289 Eigenvalues --- 0.07441 0.08575 0.08603 0.09800 0.12714 Eigenvalues --- 0.14979 0.15565 0.15765 0.15888 0.15959 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16018 0.16068 0.16165 0.16823 0.18430 Eigenvalues --- 0.18986 0.19453 0.20749 0.22024 0.22214 Eigenvalues --- 0.22536 0.22915 0.23281 0.23405 0.23970 Eigenvalues --- 0.24475 0.24684 0.24895 0.24930 0.25035 Eigenvalues --- 0.25146 0.25288 0.25798 0.26015 0.27588 Eigenvalues --- 0.27767 0.29463 0.29799 0.30699 0.31454 Eigenvalues --- 0.32789 0.33710 0.34455 0.34511 0.34551 Eigenvalues --- 0.34667 0.34778 0.34823 0.35329 0.35393 Eigenvalues --- 0.35419 0.35480 0.35490 0.35503 0.35594 Eigenvalues --- 0.35746 0.35899 0.35975 0.36598 0.36864 Eigenvalues --- 0.40250 0.40391 0.40920 0.41894 0.42446 Eigenvalues --- 0.42999 0.44504 0.45514 0.46081 0.46732 Eigenvalues --- 0.46876 0.46958 0.47586 0.47769 0.48103 Eigenvalues --- 0.48345 0.48902 0.49454 0.51590 0.52260 Eigenvalues --- 0.52884 0.54009 0.54695 0.56605 0.59604 Eigenvalues --- 0.62938 0.68282 1.26357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-9.40817700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78170067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.388883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976630 6.695420 2 9 0 -1.994691 10.815152 2.800198 3 9 0 2.387085 9.360057 -0.035983 4 8 0 1.081035 8.426380 4.479690 5 7 0 1.111792 11.204132 5.090494 6 7 0 2.122529 10.931642 5.940628 7 7 0 2.691085 12.623274 4.552756 8 7 0 -0.489726 7.380855 6.490454 9 7 0 3.765533 4.212348 11.970360 10 6 0 3.042663 11.807434 5.578804 11 6 0 1.467779 12.209665 4.272009 12 6 0 -0.110355 10.433930 5.116218 13 6 0 -0.055248 9.193680 4.184280 14 6 0 -1.352902 8.342857 4.379055 15 6 0 -1.366154 7.118957 3.456163 16 6 0 -1.476037 7.894201 5.808491 17 6 0 -2.183960 7.277359 8.050532 18 6 0 -0.864693 7.031783 7.769189 19 6 0 2.980424 4.692414 11.260082 20 6 0 0.122874 6.437168 8.679377 21 6 0 -0.115361 6.360322 10.059257 22 6 0 0.815489 5.786675 10.908690 23 6 0 2.015174 5.282113 10.387265 24 6 0 2.268666 5.360092 9.011566 25 6 0 1.328032 5.933104 8.170858 26 6 0 0.069024 9.646631 2.734899 27 6 0 1.185427 9.289390 1.978352 28 6 0 1.299996 9.719858 0.665845 29 6 0 0.336215 10.505676 0.054439 30 6 0 -0.782278 10.869044 0.796882 31 6 0 -0.894949 10.438596 2.108465 32 1 0 4.000093 11.862401 6.079619 33 1 0 0.813039 12.606193 3.508470 34 1 0 0.897912 7.979760 5.329477 35 1 0 -2.211506 8.977329 4.142487 36 1 0 -2.733953 7.070012 8.957330 37 1 0 -1.029229 6.767038 10.479621 38 1 0 0.623786 5.734196 11.974941 39 1 0 3.197030 4.969418 8.608812 40 1 0 1.518865 5.987175 7.104921 41 1 0 1.958333 8.675361 2.423478 42 1 0 0.459797 10.823376 -0.974720 43 1 0 -1.569051 11.481933 0.371089 44 1 0 -0.941558 11.084399 4.839246 45 1 0 -0.251316 10.109632 6.148736 46 1 0 -0.485281 6.498873 3.638155 47 1 0 -2.260629 6.517191 3.635748 48 1 0 -1.365675 7.427305 2.407823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916347 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634433 4.241110 4.792580 0.000000 5 N 5.441379 3.879046 5.595333 2.844282 0.000000 6 N 5.931232 5.179514 6.185446 3.081459 1.348543 7 N 7.626781 5.319517 5.638929 4.495723 2.190271 8 N 2.553702 5.260922 7.401869 2.757459 4.375180 9 N 9.342803 12.683418 13.135879 9.004152 10.161691 10 C 7.211638 5.837826 6.159972 4.060488 2.081029 11 C 6.590636 4.012430 5.246349 3.808667 1.344522 12 C 4.083903 3.009983 5.825426 2.419677 1.444825 13 C 4.031215 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874927 2.437447 3.842884 15 C 3.712554 3.806206 5.595035 2.957312 5.049744 16 C 1.734623 4.225018 7.157536 2.930451 4.262397 17 C 1.713047 6.333863 9.519654 4.973063 5.919744 18 C 2.540638 6.346782 8.770156 4.068361 5.337640 19 C 8.183163 11.567598 12.236831 7.970188 9.162864 20 C 3.979676 7.629913 9.467177 4.744724 6.048305 21 C 4.695249 8.721888 10.824718 6.068899 7.046774 22 C 6.069246 9.946373 11.620019 6.954897 7.955379 23 C 6.759227 10.210638 11.198753 6.757106 7.996387 24 C 6.292589 9.301343 9.893023 5.599151 7.132039 25 C 4.977812 7.982409 8.956441 4.461183 6.108939 26 C 5.260876 2.372472 3.623992 2.357429 3.010316 27 C 6.418400 3.621675 2.346598 2.648089 3.654735 28 C 7.588176 4.075548 1.343050 4.033167 4.670760 29 C 7.835389 3.614981 2.350891 4.945813 5.143074 30 C 6.922488 2.342247 3.607710 4.796000 4.704772 31 C 5.602180 1.352672 4.066159 3.684594 3.674990 32 H 7.998986 6.912942 6.801772 4.784027 3.123134 33 H 6.771942 3.404823 5.057486 4.299527 2.134907 34 H 4.096819 4.775338 5.736813 0.977314 3.240283 35 H 2.843562 2.286119 6.225202 3.355306 4.111166 36 H 2.447720 7.244505 10.599482 6.036814 6.843473 37 H 4.419107 8.734580 11.356622 6.573112 7.301676 38 H 6.765910 10.809645 12.669585 7.977200 8.806473 39 H 7.118192 9.739947 9.729655 5.785989 7.456436 40 H 4.921997 7.361051 7.944976 3.610160 5.607162 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112028 43 H 7.364208 2.554670 4.507669 5.765411 5.434784 44 H 4.146787 2.310692 6.149884 3.359349 2.072127 45 H 3.494259 3.840550 6.765632 2.719230 2.043496 46 H 4.204414 4.648736 5.471394 2.622366 5.176813 47 H 3.462221 4.386495 6.569988 3.940045 5.954572 48 H 4.608843 3.468014 4.877595 3.358150 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430799 0.000000 9 N 9.176385 11.265832 7.627322 0.000000 10 C 1.320824 1.357194 5.736155 9.952883 0.000000 11 C 2.201438 1.321502 5.663102 11.335844 2.085608 12 C 2.431695 3.599831 3.369527 10.035431 3.470162 13 C 3.293627 4.409108 2.965390 10.001754 4.286427 14 C 4.606401 5.891177 2.475585 10.044272 5.723956 15 C 5.734112 6.925403 3.169170 10.357324 6.776805 16 C 4.710964 6.426967 1.304380 8.888124 5.982040 17 C 6.029206 8.036125 2.305426 7.756018 7.344972 18 C 5.241758 7.365715 1.377540 6.858430 6.547676 19 C 8.243818 10.390884 6.482207 1.162479 9.105180 20 C 5.630245 7.867186 2.461140 5.389746 6.854085 21 C 6.547383 8.798992 3.730683 4.829850 7.727782 22 C 7.270535 9.521284 4.875019 3.508335 8.343712 23 C 7.190361 9.401649 5.085704 2.591205 8.170487 24 C 6.363504 8.533067 4.248319 3.508902 7.345144 25 C 5.530870 7.727027 2.867749 4.831008 6.645785 26 C 4.018063 4.363509 4.421553 11.335315 4.647515 27 C 4.390306 4.473180 5.177616 11.501024 4.770023 28 C 5.474332 5.047081 6.526875 12.814195 5.615338 29 C 6.166002 5.501317 7.202011 13.905229 6.287928 30 C 5.907617 5.408156 6.683547 13.778273 6.194959 31 C 4.902422 4.858705 5.358713 12.559588 5.424182 32 H 2.100209 2.150289 6.357005 9.658114 1.081901 33 H 3.230214 2.148926 6.155776 12.279147 3.145715 34 H 3.253736 5.037954 1.905805 8.155855 4.394679 35 H 5.082962 6.123449 3.320573 10.941008 6.138306 36 H 6.899136 8.925806 3.349426 7.712841 8.199201 37 H 6.919534 9.124909 4.072013 5.633692 8.124279 38 H 8.103863 10.335470 5.833609 3.490934 9.145805 39 H 6.619808 8.676927 4.888214 3.492329 7.480858 40 H 5.115441 7.205932 2.520784 5.645355 6.206964 41 H 4.181879 4.544972 4.920267 10.692401 4.576214 42 H 7.113258 6.226658 8.275346 14.906666 7.112541 43 H 6.704502 6.077644 7.445160 14.691759 6.963774 44 H 3.259602 3.955542 4.080058 10.965154 4.116278 45 H 2.520743 4.186081 2.760404 9.208927 3.749354 46 H 5.634846 6.959459 2.985552 9.629292 6.662831 47 H 6.634148 7.914836 3.468625 10.540052 7.738672 48 H 6.076895 6.932253 4.175801 11.318453 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379863 1.552342 0.000000 14 C 4.787473 2.541636 1.563887 0.000000 15 C 5.883204 3.914314 2.559903 1.532918 0.000000 16 C 5.445187 2.965561 2.518997 1.503243 2.479218 17 C 7.206947 4.782675 4.811611 3.912248 4.669275 18 C 6.669419 4.379713 4.263868 3.667461 4.342955 19 C 10.374503 8.959073 8.918726 8.913583 9.256458 20 C 7.386162 5.359534 5.275981 4.929740 5.473939 21 C 8.379343 6.405306 6.522797 6.142202 6.763200 22 C 9.258824 7.483776 7.588383 7.339762 7.878750 23 C 9.256726 7.670922 7.619976 7.537286 7.927645 24 C 8.367883 6.824757 6.587842 6.593390 6.867899 25 C 7.390248 5.626474 5.332693 5.231833 5.558168 26 C 3.299752 2.514497 1.523586 2.534748 2.994844 27 C 3.724055 3.582628 2.532698 3.619726 3.661321 28 C 4.385397 4.722796 3.806959 4.766752 4.653914 29 C 4.687421 5.081946 4.350881 5.121836 5.093098 30 C 4.351612 4.392888 3.848361 4.420316 4.634203 31 C 3.660614 3.108405 2.562015 3.123687 3.613630 32 H 3.130601 4.456956 5.211543 6.628247 7.627542 33 H 1.081162 2.855913 3.585511 4.860581 5.904352 34 H 4.397167 2.661772 1.921872 2.470082 3.062072 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125442 5.740501 5.870896 4.948538 5.668872 37 H 8.625061 6.561747 6.816784 6.309110 7.040336 38 H 10.098474 8.346768 8.551228 8.271026 8.857031 39 H 8.615064 7.279965 6.928071 7.069144 7.210614 40 H 6.837205 5.136432 4.614071 4.607236 4.787244 41 H 4.018584 3.823988 2.724626 3.859937 3.813272 42 H 5.519600 6.129948 5.434746 6.172662 6.057189 43 H 4.996910 5.073692 4.697673 5.095519 5.347374 44 H 2.718987 1.091202 2.188457 2.810165 4.221129 45 H 3.299626 1.091391 2.176350 2.732536 4.175757 46 H 6.068719 4.220179 2.783013 2.168404 1.092503 47 H 6.834480 4.707049 3.511152 2.170146 1.092913 48 H 5.862987 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607118 5.695955 0.000000 20 C 3.594642 2.534334 1.468775 4.227268 0.000000 21 C 4.719454 3.025729 2.501354 3.715882 1.402402 22 C 5.975349 4.403169 3.772237 2.451086 2.423364 23 C 6.322716 5.203273 4.267236 1.428727 2.798541 24 C 5.541138 4.942204 3.762445 2.451166 2.423812 25 C 4.158062 3.762391 2.485251 3.716587 1.401812 26 C 3.860724 6.240621 5.749203 10.281014 6.755766 27 C 4.868256 7.229967 6.544737 10.512122 7.359887 28 C 6.122596 8.522755 7.897412 11.846387 8.739471 29 C 6.573672 8.983920 8.545611 12.897763 9.538754 30 C 5.869175 8.214643 7.958921 12.719561 9.088154 31 C 4.527891 6.852965 6.606897 11.479948 7.760430 32 H 6.768170 7.946674 7.060854 8.904248 7.157145 33 H 5.721262 7.616351 7.214053 11.287734 8.079077 34 H 2.423306 4.170785 3.155571 7.093347 3.768568 35 H 2.118879 4.261863 4.330360 9.796775 5.699572 36 H 3.489531 1.080632 2.215236 6.603767 2.939253 37 H 4.825929 2.737572 2.728297 4.581538 2.162645 38 H 6.862943 5.066139 4.646251 2.673962 3.406732 39 H 6.183341 5.881608 4.632052 2.674488 3.407301 40 H 3.779804 4.033568 2.685853 4.591070 2.151789 41 H 4.885020 7.125780 6.264779 9.746492 6.893090 42 H 7.638028 10.050814 9.622182 13.915194 10.609143 43 H 6.515045 8.776697 8.662092 13.614899 9.866100 44 H 3.376754 5.133174 5.001417 9.872515 6.121796 45 H 2.554181 3.920932 3.532032 8.118882 4.475617 46 H 2.763855 4.791725 4.182510 8.565523 5.078147 47 H 2.689341 4.480408 4.393037 9.430213 5.579040 48 H 3.434343 5.703704 5.399228 10.233801 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029947 9.070134 9.021931 7.912610 6.702614 27 C 8.693246 9.599834 9.351822 8.128893 7.045007 28 C 10.076006 10.982738 10.710325 9.465566 8.406277 29 C 10.839016 11.845397 11.699223 10.509116 9.368477 30 C 10.323030 11.429435 11.446178 10.350741 9.120988 31 C 8.969681 10.099996 10.178245 9.135232 7.873608 32 H 7.940237 8.389045 8.111468 7.339903 6.831526 33 H 9.098662 10.063255 10.119541 9.214603 8.156788 34 H 5.100992 5.995334 5.840102 4.722225 3.528065 35 H 6.800789 8.069974 8.397423 7.540841 6.166312 36 H 2.928298 4.248917 5.272144 5.287056 4.290783 37 H 1.085024 2.132650 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244073 9.036007 8.656748 7.381750 6.399190 42 H 11.916304 12.911634 12.736542 11.525857 10.407217 43 H 11.054625 12.213232 12.312930 11.263342 10.000949 44 H 7.088584 8.245681 8.555075 7.776985 6.541140 45 H 5.419223 6.517913 6.812271 6.091324 4.901703 46 H 6.433241 7.420236 7.299539 6.144477 4.914630 47 H 6.774087 7.930437 8.086464 7.124101 5.812647 48 H 7.825994 8.928263 8.927681 7.816088 6.534620 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600279 6.417940 7.181052 7.194799 33 H 3.148171 3.671664 4.080266 4.070610 3.593804 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039805 4.996902 5.053599 4.100530 36 H 7.294812 8.306221 9.593911 10.024528 9.210569 37 H 8.335402 9.139942 10.509739 11.159133 10.518691 38 H 10.049541 10.624812 12.009929 12.843211 12.381142 39 H 8.134100 8.165274 9.447546 10.583558 10.567247 40 H 5.881390 6.107169 7.445973 8.457234 8.301762 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711443 6.135349 5.431480 46 H 3.321370 3.651465 4.732502 5.438045 5.221056 47 H 4.004024 4.723066 5.635197 5.956289 5.402158 48 H 2.662846 3.187465 3.923785 4.232164 3.844613 31 32 33 34 35 31 C 0.000000 32 H 6.462099 0.000000 33 H 3.094465 4.161893 0.000000 34 H 4.431156 5.026046 4.972641 0.000000 35 H 2.829465 7.117590 4.766393 3.474561 0.000000 36 H 7.850875 8.751890 8.539351 5.213386 5.205143 37 H 9.141916 8.403381 9.278288 5.631034 6.814869 38 H 11.035636 9.149271 10.906021 7.019963 8.938911 39 H 9.429247 7.386131 9.487741 5.010203 8.078593 40 H 7.113804 6.459568 7.565980 2.740105 5.624296 41 H 3.368894 5.262450 4.235605 3.170676 4.520369 42 H 3.389605 7.960965 4.837583 6.929718 6.060492 43 H 2.135754 7.984199 4.096519 6.552613 4.572662 44 H 2.806492 5.154002 2.676833 3.641807 2.556948 45 H 4.104421 4.599071 3.786381 2.555047 3.024813 46 H 4.246079 7.405859 6.245142 2.639473 3.062181 47 H 4.424375 8.587224 6.821993 3.870944 2.512266 48 H 3.062527 7.870427 5.725303 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305482 0.000000 38 H 4.707950 2.456664 0.000000 39 H 6.301628 4.959095 4.305496 0.000000 40 H 4.763446 4.299950 4.958050 2.472601 0.000000 41 H 8.202799 8.801628 10.082753 7.316197 5.416215 42 H 11.087533 12.242263 13.914753 11.558777 9.475814 43 H 9.723455 11.167098 13.133712 11.532062 9.223453 44 H 6.023835 7.103599 9.055005 8.290388 6.096610 45 H 4.826072 5.525816 7.338589 6.660694 4.587208 46 H 5.803133 6.868293 8.444925 6.372290 4.036942 47 H 5.371115 6.958259 8.858615 7.544071 5.157582 48 H 6.700438 8.105742 9.917374 8.081568 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490528 6.393208 6.056333 4.762127 4.404013 47 H 4.891517 6.870252 5.982052 4.903850 4.822663 48 H 3.550622 5.129059 4.541988 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593484955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000052 0.000010 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000264 0.000000475 0.000000307 2 9 0.000000430 0.000001014 0.000000595 3 9 -0.000000259 0.000000455 -0.000000109 4 8 0.000000013 -0.000000064 -0.000000256 5 7 0.000000505 0.000000094 0.000000225 6 7 0.000000929 -0.000000581 0.000000697 7 7 0.000000742 -0.000000598 0.000000470 8 7 -0.000000017 -0.000000066 -0.000000312 9 7 -0.000000486 -0.000002017 -0.000001164 10 6 0.000000797 -0.000000729 0.000000244 11 6 0.000000882 0.000000081 0.000000433 12 6 0.000000420 0.000000028 0.000000264 13 6 0.000000068 0.000000481 0.000000116 14 6 -0.000000250 0.000000265 0.000000146 15 6 -0.000000534 0.000000953 -0.000000028 16 6 -0.000000511 0.000000796 -0.000000077 17 6 -0.000000126 0.000000262 -0.000000118 18 6 -0.000000143 -0.000000223 0.000000424 19 6 -0.000000160 -0.000001846 -0.000000733 20 6 -0.000000170 -0.000000562 -0.000000433 21 6 -0.000000152 -0.000000626 -0.000000576 22 6 -0.000000406 -0.000001053 -0.000000512 23 6 -0.000000280 -0.000001358 -0.000000722 24 6 -0.000000412 -0.000001040 -0.000000989 25 6 -0.000000604 -0.000000643 -0.000000559 26 6 0.000000043 0.000000572 0.000000175 27 6 -0.000000108 0.000000384 0.000000066 28 6 -0.000000294 0.000000672 0.000000194 29 6 0.000000057 0.000000968 0.000000313 30 6 0.000000117 0.000001113 0.000000635 31 6 -0.000000033 0.000000985 0.000000485 32 1 0.000000869 -0.000001054 0.000000246 33 1 0.000000884 0.000000219 0.000000760 34 1 -0.000000151 -0.000000228 0.000000071 35 1 0.000000011 0.000000890 0.000000336 36 1 -0.000000037 0.000000082 0.000000008 37 1 0.000000065 -0.000000645 -0.000000168 38 1 -0.000000089 -0.000001296 -0.000000473 39 1 -0.000000519 -0.000001286 -0.000000933 40 1 -0.000000414 -0.000000581 -0.000000585 41 1 -0.000000296 0.000000153 -0.000000123 42 1 -0.000000058 0.000001138 0.000000399 43 1 0.000000238 0.000001408 0.000000706 44 1 0.000000570 0.000000457 0.000000621 45 1 0.000000482 0.000000049 0.000000402 46 1 -0.000000659 0.000000542 -0.000000291 47 1 -0.000000653 0.000000990 -0.000000126 48 1 -0.000000564 0.000000971 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000608 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 0.000000087 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 22 46 DE= 1.27D-11 DEPred=-3.39D-11 R=-3.76D-01 Trust test=-3.76D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00301 0.00319 0.00417 0.00557 Eigenvalues --- 0.00800 0.00954 0.01124 0.01387 0.01631 Eigenvalues --- 0.01806 0.01912 0.02045 0.02070 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02190 0.02193 Eigenvalues --- 0.02202 0.02210 0.02221 0.02227 0.02237 Eigenvalues --- 0.02245 0.02262 0.02272 0.02298 0.02420 Eigenvalues --- 0.02495 0.02511 0.03246 0.04624 0.04678 Eigenvalues --- 0.04928 0.05180 0.05463 0.05565 0.05598 Eigenvalues --- 0.05802 0.05964 0.06704 0.06924 0.07275 Eigenvalues --- 0.07447 0.08569 0.08597 0.09771 0.12715 Eigenvalues --- 0.15092 0.15562 0.15773 0.15890 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16023 0.16069 0.16161 0.16823 0.18366 Eigenvalues --- 0.18955 0.19501 0.21095 0.22029 0.22131 Eigenvalues --- 0.22520 0.22923 0.23309 0.23422 0.24024 Eigenvalues --- 0.24412 0.24703 0.24902 0.24942 0.25048 Eigenvalues --- 0.25228 0.25370 0.25813 0.25990 0.27707 Eigenvalues --- 0.27864 0.29494 0.29810 0.30893 0.31551 Eigenvalues --- 0.32923 0.33832 0.34452 0.34519 0.34557 Eigenvalues --- 0.34672 0.34795 0.34823 0.35328 0.35419 Eigenvalues --- 0.35423 0.35486 0.35491 0.35510 0.35600 Eigenvalues --- 0.35846 0.35876 0.35976 0.36566 0.36971 Eigenvalues --- 0.40263 0.40406 0.40953 0.42088 0.42439 Eigenvalues --- 0.43005 0.44420 0.45515 0.46059 0.46727 Eigenvalues --- 0.46887 0.46958 0.47597 0.47782 0.48103 Eigenvalues --- 0.48333 0.48949 0.49409 0.51535 0.52442 Eigenvalues --- 0.53009 0.54000 0.54981 0.56654 0.59618 Eigenvalues --- 0.62929 0.68256 1.26305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.12909688D-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= 1.73004933D-03 Quartic linear search produced a step of -0.61464. Iteration 1 RMS(Cart)= 0.00002699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 -0.00000 0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 -0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 -0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 -0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 -0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 -0.00000 0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 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0.00000 -0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 -0.00000 0.00000 1.91393 A4 2.11186 -0.00000 -0.00000 0.00000 -0.00000 2.11186 A5 2.25683 -0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 -0.00000 -0.00000 0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 -0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 -0.00000 0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 -0.00000 0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 0.00000 2.14583 A14 2.20910 0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 -0.00000 0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 -0.00000 0.00000 1.89869 A17 1.85928 0.00000 -0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 -0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 -0.00000 0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 0.00000 0.00000 -0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 -0.00000 0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 -0.00000 0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 -0.00000 0.00000 1.92706 A29 1.88485 0.00000 -0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 0.00000 -0.00000 0.00000 0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 -0.00000 0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 -0.00000 0.00000 1.93081 A36 1.89653 0.00000 -0.00000 0.00000 0.00000 1.89653 A37 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 -0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 -0.00000 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A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 -0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 -0.00000 0.00000 2.08291 A65 2.09167 -0.00000 -0.00000 0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 -0.00000 -0.00000 0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 -0.00000 0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 0.00000 -0.00000 0.00000 -0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 0.00000 0.00000 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3.13779 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12675 -0.00000 -0.00000 0.00000 0.00000 -3.12675 D102 0.01500 -0.00000 -0.00000 0.00000 0.00000 0.01500 D103 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 -0.00000 0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 -0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 -0.00000 0.00000 0.00000 3.14077 D113 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.193106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976637 6.695425 2 9 0 -1.994691 10.815156 2.800199 3 9 0 2.387076 9.360044 -0.035988 4 8 0 1.081032 8.426381 4.479690 5 7 0 1.111800 11.204132 5.090491 6 7 0 2.122530 10.931644 5.940633 7 7 0 2.691106 12.623254 4.552742 8 7 0 -0.489728 7.380863 6.490458 9 7 0 3.765538 4.212352 11.970359 10 6 0 3.042673 11.807424 5.578801 11 6 0 1.467798 12.209651 4.271995 12 6 0 -0.110351 10.433935 5.116216 13 6 0 -0.055249 9.193683 4.184281 14 6 0 -1.352904 8.342864 4.379060 15 6 0 -1.366161 7.118963 3.456169 16 6 0 -1.476039 7.894210 5.808496 17 6 0 -2.183962 7.277363 8.050536 18 6 0 -0.864695 7.031787 7.769193 19 6 0 2.980427 4.692418 11.260081 20 6 0 0.122872 6.437170 8.679379 21 6 0 -0.115384 6.360275 10.059253 22 6 0 0.815467 5.786628 10.908684 23 6 0 2.015175 5.282115 10.387266 24 6 0 2.268688 5.360142 9.011573 25 6 0 1.328051 5.933153 8.170866 26 6 0 0.069021 9.646631 2.734898 27 6 0 1.185422 9.289385 1.978350 28 6 0 1.299989 9.719850 0.665842 29 6 0 0.336209 10.505669 0.054436 30 6 0 -0.782282 10.869042 0.796881 31 6 0 -0.894951 10.438596 2.108464 32 1 0 4.000102 11.862389 6.079620 33 1 0 0.813064 12.606176 3.508448 34 1 0 0.897910 7.979764 5.329480 35 1 0 -2.211508 8.977338 4.142492 36 1 0 -2.733956 7.070016 8.957333 37 1 0 -1.029270 6.766951 10.479614 38 1 0 0.623747 5.734112 11.974930 39 1 0 3.197069 4.969506 8.608822 40 1 0 1.518902 5.987259 7.104933 41 1 0 1.958327 8.675354 2.423475 42 1 0 0.459790 10.823366 -0.974724 43 1 0 -1.569054 11.481932 0.371087 44 1 0 -0.941552 11.084407 4.839243 45 1 0 -0.251313 10.109640 6.148735 46 1 0 -0.485287 6.498879 3.638159 47 1 0 -2.260635 6.517197 3.635757 48 1 0 -1.365685 7.427310 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634434 4.241110 4.792580 0.000000 5 N 5.441384 3.879050 5.595335 2.844280 0.000000 6 N 5.931233 5.179518 6.185459 3.081463 1.348543 7 N 7.626787 5.319522 5.638919 4.495711 2.190271 8 N 2.553702 5.260922 7.401869 2.757460 4.375179 9 N 9.342805 12.683418 13.135876 9.004150 10.161687 10 C 7.211640 5.837831 6.159978 4.060484 2.081029 11 C 6.590643 4.012435 5.246336 3.808656 1.344522 12 C 4.083909 3.009983 5.825426 2.419677 1.444825 13 C 4.031217 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712551 3.806204 5.595033 2.957312 5.049743 16 C 1.734623 4.225018 7.157536 2.930451 4.262397 17 C 1.713046 6.333865 9.519655 4.973065 5.919749 18 C 2.540638 6.346784 8.770156 4.068363 5.337643 19 C 8.183164 11.567598 12.236829 7.970187 9.162862 20 C 3.979676 7.629915 9.467177 4.744726 6.048308 21 C 4.695248 8.721905 10.824732 6.068915 7.046810 22 C 6.069246 9.946387 11.620030 6.954911 7.955409 23 C 6.759228 10.210639 11.198751 6.757106 7.996386 24 C 6.292591 9.301330 9.893007 5.599135 7.132005 25 C 4.977815 7.982395 8.956426 4.461163 6.108903 26 C 5.260877 2.372472 3.623992 2.357430 3.010318 27 C 6.418400 3.621675 2.346598 2.648089 3.654736 28 C 7.588176 4.075548 1.343050 4.033167 4.670763 29 C 7.835390 3.614981 2.350891 4.945814 5.143077 30 C 6.922489 2.342247 3.607710 4.796000 4.704776 31 C 5.602181 1.352672 4.066159 3.684594 3.674993 32 H 7.998987 6.912947 6.801782 4.784025 3.123134 33 H 6.771953 3.404828 5.057461 4.299512 2.134907 34 H 4.096820 4.775338 5.736814 0.977314 3.240280 35 H 2.843563 2.286119 6.225202 3.355306 4.111166 36 H 2.447719 7.244507 10.599482 6.036816 6.843480 37 H 4.419105 8.734611 11.356648 6.573141 7.301740 38 H 6.765908 10.809668 12.669604 7.977221 8.806521 39 H 7.118195 9.739923 9.729628 5.785959 7.456377 40 H 4.922001 7.361023 7.944946 3.610117 5.607091 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112031 43 H 7.364210 2.554670 4.507669 5.765411 5.434788 44 H 4.146796 2.310692 6.149884 3.359350 2.072128 45 H 3.494265 3.840549 6.765633 2.719231 2.043495 46 H 4.204412 4.648734 5.471389 2.622364 5.176810 47 H 3.462216 4.386495 6.569986 3.940044 5.954572 48 H 4.608841 3.468012 4.877594 3.358150 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442324 6.430794 0.000000 9 N 9.176380 11.265820 7.627323 0.000000 10 C 1.320824 1.357194 5.736150 9.952871 0.000000 11 C 2.201438 1.321502 5.663099 11.335837 2.085608 12 C 2.431695 3.599831 3.369528 10.035432 3.470162 13 C 3.293631 4.409103 2.965391 10.001754 4.286426 14 C 4.606402 5.891173 2.475585 10.044272 5.723955 15 C 5.734114 6.925396 3.169170 10.357323 6.776802 16 C 4.710962 6.426964 1.304380 8.888124 5.982037 17 C 6.029207 8.036131 2.305425 7.756021 7.344974 18 C 5.241758 7.365716 1.377540 6.858430 6.547675 19 C 8.243813 10.390874 6.482207 1.162479 9.105170 20 C 5.630245 7.867185 2.461140 5.389747 6.854083 21 C 6.547420 8.799031 3.730688 4.829850 7.727820 22 C 7.270566 9.521317 4.875022 3.508335 8.343745 23 C 7.190357 9.401642 5.085704 2.591206 8.170480 24 C 6.363463 8.533018 4.248316 3.508902 7.345095 25 C 5.530827 7.726978 2.867743 4.831008 6.645734 26 C 4.018071 4.363504 4.421554 11.335314 4.647517 27 C 4.390316 4.473171 5.177616 11.501022 4.770026 28 C 5.474344 5.047074 6.526875 12.814193 5.615343 29 C 6.166013 5.501315 7.202011 13.905227 6.287935 30 C 5.907626 5.408158 6.683547 13.778272 6.194966 31 C 4.902429 4.858706 5.358714 12.559587 5.424188 32 H 2.100209 2.150289 6.356999 9.658100 1.081901 33 H 3.230214 2.148926 6.155773 12.279141 3.145715 34 H 3.253736 5.037943 1.905805 8.155854 4.394673 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899138 8.925814 3.349426 7.712846 8.199204 37 H 6.919600 9.124982 4.072022 5.633691 8.124350 38 H 8.103914 10.335527 5.833614 3.490935 9.145862 39 H 6.619740 8.676845 4.888208 3.492330 7.480774 40 H 5.115359 7.205843 2.520774 5.645355 6.206873 41 H 4.181890 4.544959 4.920267 10.692398 4.576215 42 H 7.113269 6.226656 8.275346 14.906664 7.112549 43 H 6.704510 6.077649 7.445161 14.691758 6.963782 44 H 3.259601 3.955545 4.080061 10.965156 4.116279 45 H 2.520740 4.186082 2.760406 9.208930 3.749352 46 H 5.634847 6.959447 2.985553 9.629292 6.662826 47 H 6.634149 7.914830 3.468624 10.540050 7.738669 48 H 6.076899 6.932246 4.175801 11.318452 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379857 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883197 3.914314 2.559902 1.532918 0.000000 16 C 5.445185 2.965562 2.518998 1.503243 2.479218 17 C 7.206955 4.782682 4.811614 3.912248 4.669272 18 C 6.669422 4.379718 4.263870 3.667461 4.342953 19 C 10.374497 8.959074 8.918726 8.913583 9.256457 20 C 7.386163 5.359539 5.275983 4.929740 5.473937 21 C 8.379381 6.405338 6.522815 6.142207 6.763193 22 C 9.258855 7.483802 7.588397 7.339766 7.878744 23 C 9.256723 7.670924 7.619976 7.537286 7.927644 24 C 8.367843 6.824735 6.587827 6.593386 6.867903 25 C 7.390206 5.626449 5.332676 5.231828 5.558173 26 C 3.299745 2.514497 1.523586 2.534748 2.994843 27 C 3.724043 3.582629 2.532698 3.619726 3.661319 28 C 4.385386 4.722796 3.806958 4.766751 4.653911 29 C 4.687414 5.081946 4.350881 5.121836 5.093096 30 C 4.351610 4.392888 3.848361 4.420316 4.634201 31 C 3.660612 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211543 6.628246 7.627540 33 H 1.081162 2.855913 3.585502 4.860577 5.904342 34 H 4.397157 2.661772 1.921872 2.470082 3.062073 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125452 5.740508 5.870899 4.948538 5.668868 37 H 8.625131 6.561801 6.816815 6.309121 7.040326 38 H 10.098527 8.346808 8.551251 8.271033 8.857022 39 H 8.614995 7.279925 6.928045 7.069136 7.210622 40 H 6.837128 5.136379 4.614035 4.607226 4.787256 41 H 4.018569 3.823988 2.724626 3.859937 3.813270 42 H 5.519595 6.129948 5.434746 6.172662 6.057187 43 H 4.996912 5.073693 4.697673 5.095519 5.347372 44 H 2.718991 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732536 4.175757 46 H 6.068707 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707049 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762396 2.485252 3.716587 1.401812 26 C 3.860724 6.240622 5.749205 10.281014 6.755767 27 C 4.868255 7.229968 6.544738 10.512121 7.359887 28 C 6.122596 8.522755 7.897413 11.846385 8.739472 29 C 6.573672 8.983921 8.545612 12.897762 9.538755 30 C 5.869175 8.214644 7.958923 12.719561 9.088156 31 C 4.527891 6.852967 6.606899 11.479948 7.760432 32 H 6.768166 7.946674 7.060851 8.904235 7.157141 33 H 5.721261 7.616362 7.214057 11.287729 8.079079 34 H 2.423306 4.170786 3.155573 7.093346 3.768569 35 H 2.118879 4.261863 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603772 2.939255 37 H 4.825936 2.737564 2.728298 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183337 5.881614 4.632053 2.674488 3.407301 40 H 3.779799 4.033576 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050815 9.622183 13.915193 10.609144 43 H 6.515045 8.776699 8.662094 13.614899 9.866101 44 H 3.376757 5.133183 5.001424 9.872518 6.121802 45 H 2.554182 3.920940 3.532038 8.118885 4.475624 46 H 2.763856 4.791722 4.182509 8.565522 5.078146 47 H 2.689340 4.480402 4.393033 9.430210 5.579035 48 H 3.434342 5.703701 5.399227 10.233801 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029963 9.070148 9.021931 7.912595 6.702597 27 C 8.693261 9.599846 9.351822 8.128877 7.044990 28 C 10.076021 10.982750 10.710325 9.465551 8.406262 29 C 10.839031 11.845410 11.699222 10.509102 9.368462 30 C 10.323046 11.429449 11.446178 10.350727 9.120973 31 C 8.969697 10.100010 10.178245 9.135218 7.873593 32 H 7.940275 8.389078 8.111458 7.339848 6.831472 33 H 9.098699 10.063286 10.119539 9.214566 8.156750 34 H 5.101007 5.995346 5.840102 4.722210 3.528047 35 H 6.800795 8.069979 8.397423 7.540836 6.166306 36 H 2.928290 4.248914 5.272148 5.287065 4.290792 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244087 9.036019 8.656747 7.381733 6.399172 42 H 11.916319 12.911647 12.736542 11.525843 10.407203 43 H 11.054641 12.213246 12.312930 11.263328 10.000935 44 H 7.088616 8.245708 8.555079 7.776965 6.541118 45 H 5.419258 6.517941 6.812276 6.091303 4.901678 46 H 6.433233 7.420229 7.299539 6.144483 4.914638 47 H 6.774070 7.930423 8.086461 7.124110 5.812657 48 H 7.825989 8.928258 8.927680 7.816091 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616951 5.600285 6.417949 7.181061 7.194808 33 H 3.148156 3.671642 4.080243 4.070592 3.593795 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294814 8.306222 9.593912 10.024529 9.210570 37 H 8.335432 9.139969 10.509766 11.159162 10.518721 38 H 10.049563 10.624833 12.009949 12.843232 12.381163 39 H 8.134074 8.165246 9.447518 10.583531 10.567222 40 H 5.881357 6.107136 7.445942 8.457204 8.301733 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986180 4.051227 45 H 3.459953 4.486551 5.711444 6.135349 5.431479 46 H 3.321367 3.651460 4.732498 5.438041 5.221053 47 H 4.004023 4.723065 5.635195 5.956288 5.402157 48 H 2.662844 3.187463 3.923783 4.232162 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462105 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026040 4.972629 0.000000 35 H 2.829464 7.117590 4.766394 3.474561 0.000000 36 H 7.850877 8.751892 8.539365 5.213388 5.205143 37 H 9.141946 8.403454 9.278356 5.631060 6.814882 38 H 11.035659 9.149330 10.906072 7.019981 8.938919 39 H 9.429222 7.386038 9.487677 5.010177 8.078584 40 H 7.113775 6.459472 7.565908 2.740063 5.624285 41 H 3.368894 5.262455 4.235581 3.170676 4.520369 42 H 3.389605 7.960976 4.837566 6.929719 6.060491 43 H 2.135754 7.984209 4.096516 6.552614 4.572662 44 H 2.806492 5.154002 2.676840 3.641807 2.556949 45 H 4.104421 4.599069 3.786384 2.555047 3.024811 46 H 4.246076 7.405855 6.245127 2.639474 3.062180 47 H 4.424374 8.587222 6.821986 3.870944 2.512267 48 H 3.062524 7.870428 5.725291 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305460 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301640 4.959094 4.305496 0.000000 40 H 4.763460 4.299950 4.958050 2.472599 0.000000 41 H 8.202799 8.801654 10.082772 7.316167 5.416179 42 H 11.087533 12.242290 13.914774 11.558751 9.475785 43 H 9.723456 11.167128 13.133735 11.532038 9.223426 44 H 6.023845 7.103655 9.055046 8.290351 6.096565 45 H 4.826080 5.525876 7.338632 6.660656 4.587156 46 H 5.803130 6.868281 8.444914 6.372301 4.036961 47 H 5.371108 6.958234 8.858594 7.544088 5.157608 48 H 6.700434 8.105737 9.917368 8.081573 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490523 6.393204 6.056329 4.762127 4.404013 47 H 4.891514 6.870251 5.982052 4.903852 4.822663 48 H 3.550621 5.129057 4.541986 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595344164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000021 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= -0.000033 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2855 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2789 367. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000015 0.000000606 0.000000219 2 9 0.000000325 0.000001068 0.000000647 3 9 -0.000000327 0.000000478 -0.000000049 4 8 -0.000000112 -0.000000009 -0.000000095 5 7 0.000000632 -0.000000120 0.000000380 6 7 0.000000711 -0.000000604 0.000000294 7 7 0.000000891 -0.000000464 0.000000551 8 7 -0.000000136 0.000000023 -0.000000095 9 7 -0.000000452 -0.000002044 -0.000001120 10 6 0.000000848 -0.000000654 0.000000295 11 6 0.000000816 0.000000005 0.000000530 12 6 0.000000404 0.000000176 0.000000381 13 6 0.000000062 0.000000325 0.000000175 14 6 -0.000000160 0.000000591 0.000000138 15 6 -0.000000542 0.000000815 -0.000000089 16 6 -0.000000208 0.000000443 0.000000037 17 6 -0.000000051 0.000000135 -0.000000006 18 6 -0.000000143 -0.000000125 -0.000000099 19 6 -0.000000341 -0.000001748 -0.000000908 20 6 -0.000000214 -0.000000536 -0.000000373 21 6 -0.000000089 -0.000000682 -0.000000368 22 6 -0.000000207 -0.000001101 -0.000000533 23 6 -0.000000337 -0.000001316 -0.000000762 24 6 -0.000000443 -0.000001114 -0.000000812 25 6 -0.000000424 -0.000000762 -0.000000572 26 6 0.000000018 0.000000564 0.000000223 27 6 -0.000000137 0.000000414 0.000000050 28 6 -0.000000177 0.000000638 0.000000116 29 6 -0.000000025 0.000000975 0.000000365 30 6 0.000000137 0.000001127 0.000000543 31 6 0.000000134 0.000000926 0.000000456 32 1 0.000000891 -0.000001046 0.000000248 33 1 0.000000841 0.000000228 0.000000715 34 1 -0.000000150 -0.000000130 -0.000000146 35 1 -0.000000016 0.000000874 0.000000327 36 1 -0.000000029 0.000000119 0.000000031 37 1 0.000000050 -0.000000579 -0.000000187 38 1 -0.000000072 -0.000001267 -0.000000525 39 1 -0.000000571 -0.000001286 -0.000000927 40 1 -0.000000464 -0.000000583 -0.000000574 41 1 -0.000000264 0.000000143 -0.000000128 42 1 -0.000000052 0.000001136 0.000000406 43 1 0.000000247 0.000001403 0.000000724 44 1 0.000000584 0.000000425 0.000000592 45 1 0.000000465 0.000000032 0.000000360 46 1 -0.000000680 0.000000534 -0.000000284 47 1 -0.000000678 0.000000987 -0.000000112 48 1 -0.000000569 0.000000979 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000020 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= -3.87D-11 DEPred=-3.19D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00289 0.00320 0.00419 0.00588 Eigenvalues --- 0.00807 0.00955 0.01135 0.01376 0.01632 Eigenvalues --- 0.01806 0.01914 0.02046 0.02070 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02189 0.02192 Eigenvalues --- 0.02199 0.02210 0.02221 0.02226 0.02237 Eigenvalues --- 0.02245 0.02262 0.02272 0.02297 0.02423 Eigenvalues --- 0.02495 0.02513 0.03253 0.04626 0.04677 Eigenvalues --- 0.04938 0.05190 0.05465 0.05561 0.05594 Eigenvalues --- 0.05810 0.05958 0.06706 0.06920 0.07279 Eigenvalues --- 0.07449 0.08585 0.08601 0.09757 0.12690 Eigenvalues --- 0.15015 0.15571 0.15786 0.15876 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16022 0.16071 0.16163 0.16786 0.18390 Eigenvalues --- 0.18955 0.19488 0.21083 0.22025 0.22161 Eigenvalues --- 0.22470 0.22929 0.23295 0.23414 0.23980 Eigenvalues --- 0.24444 0.24696 0.24905 0.24924 0.25047 Eigenvalues --- 0.25229 0.25268 0.25815 0.26001 0.27527 Eigenvalues --- 0.27755 0.29503 0.29809 0.30851 0.31579 Eigenvalues --- 0.32866 0.33825 0.34458 0.34520 0.34564 Eigenvalues --- 0.34680 0.34770 0.34817 0.35329 0.35419 Eigenvalues --- 0.35419 0.35486 0.35490 0.35512 0.35602 Eigenvalues --- 0.35827 0.35884 0.35976 0.36550 0.37004 Eigenvalues --- 0.40227 0.40394 0.40952 0.42080 0.42439 Eigenvalues --- 0.42999 0.44385 0.45514 0.45952 0.46728 Eigenvalues --- 0.46872 0.46958 0.47588 0.47782 0.48104 Eigenvalues --- 0.48295 0.48924 0.49633 0.51558 0.52380 Eigenvalues --- 0.52906 0.54025 0.54811 0.56579 0.59602 Eigenvalues --- 0.62958 0.68256 1.26315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.08459167D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75648291D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 -0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 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0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.023414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976632 6.695423 2 9 0 -1.994686 10.815161 2.800204 3 9 0 2.387072 9.360039 -0.035991 4 8 0 1.081034 8.426378 4.479690 5 7 0 1.111803 11.204133 5.090488 6 7 0 2.122542 10.931641 5.940619 7 7 0 2.691100 12.623263 4.552735 8 7 0 -0.489727 7.380864 6.490460 9 7 0 3.765534 4.212353 11.970364 10 6 0 3.042680 11.807426 5.578785 11 6 0 1.467791 12.209660 4.271996 12 6 0 -0.110346 10.433934 5.116218 13 6 0 -0.055247 9.193683 4.184282 14 6 0 -1.352903 8.342864 4.379061 15 6 0 -1.366160 7.118964 3.456170 16 6 0 -1.476039 7.894210 5.808497 17 6 0 -2.183965 7.277356 8.050534 18 6 0 -0.864696 7.031785 7.769193 19 6 0 2.980424 4.692418 11.260086 20 6 0 0.122871 6.437168 8.679380 21 6 0 -0.115389 6.360270 10.059254 22 6 0 0.815462 5.786624 10.908686 23 6 0 2.015172 5.282115 10.387269 24 6 0 2.268688 5.360146 9.011577 25 6 0 1.328052 5.933156 8.170868 26 6 0 0.069023 9.646631 2.734900 27 6 0 1.185422 9.289383 1.978349 28 6 0 1.299987 9.719847 0.665841 29 6 0 0.336208 10.505668 0.054437 30 6 0 -0.782280 10.869044 0.796884 31 6 0 -0.894948 10.438599 2.108468 32 1 0 4.000113 11.862390 6.079595 33 1 0 0.813048 12.606188 3.508459 34 1 0 0.897912 7.979762 5.329479 35 1 0 -2.211506 8.977340 4.142493 36 1 0 -2.733960 7.070006 8.957329 37 1 0 -1.029278 6.766942 10.479613 38 1 0 0.623738 5.734104 11.974931 39 1 0 3.197072 4.969514 8.608827 40 1 0 1.518906 5.987266 7.104937 41 1 0 1.958325 8.675350 2.423473 42 1 0 0.459788 10.823365 -0.974723 43 1 0 -1.569052 11.481936 0.371091 44 1 0 -0.941550 11.084404 4.839250 45 1 0 -0.251303 10.109637 6.148738 46 1 0 -0.485287 6.498879 3.638160 47 1 0 -2.260635 6.517199 3.635757 48 1 0 -1.365683 7.427311 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916351 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441391 3.879043 5.595336 2.844283 0.000000 6 N 5.931247 5.179512 6.185448 3.081460 1.348543 7 N 7.626794 5.319511 5.638925 4.495719 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375181 9 N 9.342805 12.683416 13.135881 9.004151 10.161691 10 C 7.211653 5.837821 6.159970 4.060486 2.081029 11 C 6.590647 4.012424 5.246348 3.808666 1.344522 12 C 4.083914 3.009983 5.825428 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874924 2.437447 3.842885 15 C 3.712548 3.806207 5.595029 2.957310 5.049743 16 C 1.734623 4.225018 7.157535 2.930453 4.262400 17 C 1.713046 6.333866 9.519654 4.973067 5.919758 18 C 2.540638 6.346784 8.770157 4.068364 5.337649 19 C 8.183164 11.567597 12.236833 7.970188 9.162866 20 C 3.979676 7.629914 9.467179 4.744727 6.048313 21 C 4.695247 8.721905 10.824735 6.068918 7.046818 22 C 6.069245 9.946387 11.620034 6.954914 7.955417 23 C 6.759228 10.210638 11.198755 6.757107 7.996391 24 C 6.292591 9.301329 9.893010 5.599134 7.132006 25 C 4.977815 7.982394 8.956427 4.461163 6.108904 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670762 29 C 7.835389 3.614981 2.350891 4.945814 5.143074 30 C 6.922489 2.342247 3.607710 4.796000 4.704771 31 C 5.602182 1.352672 4.066159 3.684594 3.674988 32 H 7.999002 6.912938 6.801768 4.784025 3.123134 33 H 6.771951 3.404817 5.057486 4.299525 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240283 35 H 2.843564 2.286119 6.225199 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036819 6.843490 37 H 4.419105 8.734611 11.356651 6.573144 7.301751 38 H 6.765908 10.809668 12.669609 7.977224 8.806531 39 H 7.118195 9.739921 9.729629 5.785957 7.456376 40 H 4.922002 7.361021 7.944946 3.610114 5.607089 41 H 6.555292 4.510767 2.588742 2.249367 3.771513 42 H 8.869087 4.502731 2.595567 5.990168 6.112029 43 H 7.364209 2.554670 4.507669 5.765411 5.434782 44 H 4.146795 2.310692 6.149889 3.359350 2.072128 45 H 3.494274 3.840551 6.765633 2.719229 2.043495 46 H 4.204409 4.648736 5.471386 2.622363 5.176810 47 H 3.462212 4.386497 6.569981 3.940043 5.954572 48 H 4.608838 3.468016 4.877588 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442330 6.430800 0.000000 9 N 9.176387 11.265835 7.627323 0.000000 10 C 1.320824 1.357194 5.736158 9.952886 0.000000 11 C 2.201438 1.321502 5.663102 11.335845 2.085608 12 C 2.431695 3.599831 3.369526 10.035428 3.470162 13 C 3.293628 4.409104 2.965390 10.001753 4.286425 14 C 4.606403 5.891174 2.475585 10.044272 5.723956 15 C 5.734112 6.925397 3.169171 10.357325 6.776801 16 C 4.710969 6.426969 1.304381 8.888125 5.982043 17 C 6.029224 8.036142 2.305425 7.756020 7.344991 18 C 5.241770 7.365726 1.377540 6.858430 6.547689 19 C 8.243821 10.390888 6.482207 1.162479 9.105185 20 C 5.630257 7.867196 2.461140 5.389747 6.854097 21 C 6.547436 8.799046 3.730688 4.829850 7.727840 22 C 7.270582 9.521333 4.875022 3.508335 8.343765 23 C 7.190367 9.401655 5.085704 2.591206 8.170494 24 C 6.363466 8.533028 4.248316 3.508902 7.345103 25 C 5.530830 7.726987 2.867744 4.831009 6.645743 26 C 4.018063 4.363502 4.421553 11.335315 4.647510 27 C 4.390306 4.473175 5.177616 11.501025 4.770020 28 C 5.474333 5.047075 6.526875 12.814197 5.615334 29 C 6.166002 5.501310 7.202011 13.905229 6.287923 30 C 5.907616 5.408149 6.683547 13.778273 6.194954 31 C 4.902420 4.858698 5.358713 12.559587 5.424178 32 H 2.100209 2.150289 6.357008 9.658119 1.081901 33 H 3.230214 2.148926 6.155775 12.279148 3.145715 34 H 3.253736 5.037952 1.905806 8.155855 4.394678 35 H 5.082964 6.123447 3.320573 10.941008 6.138305 36 H 6.899158 8.925827 3.349426 7.712846 8.199224 37 H 6.919622 9.124999 4.072022 5.633692 8.124373 38 H 8.103933 10.335545 5.833614 3.490935 9.145885 39 H 6.619737 8.676853 4.888208 3.492330 7.480778 40 H 5.115356 7.205848 2.520774 5.645355 6.206875 41 H 4.181881 4.544968 4.920267 10.692402 4.576212 42 H 7.113257 6.226651 8.275346 14.906667 7.112536 43 H 6.704500 6.077636 7.445160 14.691758 6.963769 44 H 3.259603 3.955543 4.080055 10.965150 4.116279 45 H 2.520743 4.186082 2.760403 9.208923 3.749354 46 H 5.634844 6.959451 2.985554 9.629294 6.662825 47 H 6.634149 7.914831 3.468625 10.540052 7.738669 48 H 6.076894 6.932245 4.175802 11.318454 6.976677 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379860 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965562 2.518998 1.503243 2.479218 17 C 7.206961 4.782686 4.811616 3.912248 4.669269 18 C 6.669428 4.379719 4.263871 3.667461 4.342953 19 C 10.374505 8.959072 8.918726 8.913584 9.256458 20 C 7.386170 5.359538 5.275984 4.929739 5.473937 21 C 8.379389 6.405338 6.522816 6.142207 6.763192 22 C 9.258865 7.483802 7.588398 7.339766 7.878744 23 C 9.256731 7.670922 7.619976 7.537286 7.927645 24 C 8.367849 6.824730 6.587826 6.593386 6.867905 25 C 7.390212 5.626445 5.332675 5.231828 5.558175 26 C 3.299747 2.514497 1.523586 2.534748 2.994842 27 C 3.724052 3.582630 2.532698 3.619724 3.661316 28 C 4.385394 4.722798 3.806959 4.766750 4.653908 29 C 4.687416 5.081947 4.350881 5.121834 5.093094 30 C 4.351606 4.392888 3.848361 4.420315 4.634201 31 C 3.660608 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211540 6.628247 7.627538 33 H 1.081162 2.855913 3.585508 4.860578 5.904347 34 H 4.397166 2.661771 1.921872 2.470082 3.062072 35 H 4.899172 2.735814 2.167488 1.093491 2.153882 36 H 8.125460 5.740513 5.870901 4.948537 5.668865 37 H 8.625140 6.561804 6.816818 6.309121 7.040325 38 H 10.098537 8.346809 8.551252 8.271033 8.857022 39 H 8.615000 7.279919 6.928043 7.069136 7.210624 40 H 6.837130 5.136373 4.614032 4.607226 4.787259 41 H 4.018582 3.823989 2.724626 3.859935 3.813266 42 H 5.519597 6.129949 5.434746 6.172660 6.057185 43 H 4.996904 5.073693 4.697673 5.095519 5.347373 44 H 2.718989 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068713 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942208 3.762445 2.451167 2.423812 25 C 4.158060 3.762396 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281015 6.755768 27 C 4.868255 7.229968 6.544739 10.512124 7.359889 28 C 6.122595 8.522756 7.897413 11.846388 8.739473 29 C 6.573671 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214644 7.958922 12.719561 9.088156 31 C 4.527891 6.852968 6.606899 11.479948 7.760431 32 H 6.768174 7.946695 7.060868 8.904255 7.157159 33 H 5.721261 7.616363 7.214059 11.287736 8.079083 34 H 2.423307 4.170788 3.155575 7.093347 3.768570 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825936 2.737564 2.728297 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183338 5.881614 4.632053 2.674488 3.407301 40 H 3.779800 4.033576 2.685855 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746494 6.893092 42 H 7.638026 10.050814 9.622183 13.915195 10.609145 43 H 6.515044 8.776699 8.662094 13.614899 9.866101 44 H 3.376752 5.133181 5.001419 9.872512 6.121797 45 H 2.554184 3.920947 3.532039 8.118878 4.475621 46 H 2.763856 4.791719 4.182508 8.565524 5.078146 47 H 2.689340 4.480398 4.393032 9.430212 5.579035 48 H 3.434342 5.703698 5.399226 10.233802 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029965 9.070149 9.021932 7.912595 6.702597 27 C 8.693263 9.599849 9.351824 8.128878 7.044991 28 C 10.076023 10.982753 10.710327 9.465552 8.406262 29 C 10.839032 11.845412 11.699224 10.509102 9.368462 30 C 10.323046 11.429450 11.446179 10.350727 9.120973 31 C 8.969698 10.100011 10.178245 9.135218 7.873592 32 H 7.940300 8.389104 8.111478 7.339859 6.831482 33 H 9.098703 10.063291 10.119544 9.214571 8.156755 34 H 5.101009 5.995348 5.840103 4.722209 3.528046 35 H 6.800795 8.069979 8.397423 7.540836 6.166306 36 H 2.928290 4.248913 5.272148 5.287065 4.290792 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244090 9.036023 8.656749 7.381735 6.399173 42 H 11.916320 12.911649 12.736544 11.525844 10.407203 43 H 11.054641 12.213246 12.312930 11.263328 10.000935 44 H 7.088612 8.245703 8.555073 7.776958 6.541111 45 H 5.419258 6.517939 6.812270 6.091294 4.901670 46 H 6.433232 7.420229 7.299540 6.144485 4.914640 47 H 6.774069 7.930422 8.086462 7.124112 5.812660 48 H 7.825988 8.928258 8.927681 7.816092 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616942 5.600274 6.417935 7.181046 7.194793 33 H 3.148166 3.671661 4.080264 4.070606 3.593798 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762260 4.039802 4.996899 5.053596 4.100528 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335434 9.139972 10.509769 11.159163 10.518722 38 H 10.049565 10.624836 12.009953 12.843235 12.381165 39 H 8.134073 8.165246 9.447519 10.583532 10.567221 40 H 5.881355 6.107135 7.445941 8.457203 8.301732 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741667 3.991349 4.929893 4.986185 4.051231 45 H 3.459953 4.486551 5.711444 6.135350 5.431481 46 H 3.321367 3.651458 4.732496 5.438040 5.221053 47 H 4.004022 4.723061 5.635191 5.956285 5.402156 48 H 2.662844 3.187459 3.923779 4.232159 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462094 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026044 4.972639 0.000000 35 H 2.829463 7.117590 4.766390 3.474561 0.000000 36 H 7.850878 8.751916 8.539366 5.213391 5.205144 37 H 9.141947 8.403483 9.278360 5.631063 6.814882 38 H 11.035660 9.149360 10.906078 7.019984 8.938919 39 H 9.429220 7.386043 9.487682 5.010175 8.078584 40 H 7.113773 6.459474 7.565912 2.740059 5.624285 41 H 3.368894 5.262447 4.235604 3.170676 4.520367 42 H 3.389605 7.960959 4.837579 6.929719 6.060488 43 H 2.135754 7.984194 4.096513 6.552614 4.572660 44 H 2.806494 5.154003 2.676835 3.641806 2.556947 45 H 4.104422 4.599072 3.786382 2.555044 3.024816 46 H 4.246077 7.405853 6.245136 2.639472 3.062180 47 H 4.424375 8.587221 6.821988 3.870944 2.512267 48 H 3.062526 7.870422 5.725297 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707940 2.456663 0.000000 39 H 6.301640 4.959094 4.305496 0.000000 40 H 4.763460 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801658 10.082777 7.316168 5.416178 42 H 11.087533 12.242292 13.914777 11.558752 9.475785 43 H 9.723457 11.167128 13.133735 11.532037 9.223425 44 H 6.023844 7.103652 9.055042 8.290343 6.096556 45 H 4.826088 5.525879 7.338631 6.660645 4.587145 46 H 5.803126 6.868280 8.444914 6.372304 4.036964 47 H 5.371104 6.958231 8.858593 7.544092 5.157612 48 H 6.700431 8.105735 9.917367 8.081576 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477588 5.986165 4.529485 0.000000 45 H 4.562591 7.194356 6.082834 1.772391 0.000000 46 H 3.490519 6.393203 6.056331 4.762125 4.404012 47 H 4.891510 6.870247 5.982052 4.903850 4.822665 48 H 3.550616 5.129054 4.541987 4.412032 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593004252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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 3.33D-15 for 3114. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2855 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1505. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.91D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000600 0.000000189 2 9 0.000000307 0.000001072 0.000000645 3 9 -0.000000322 0.000000492 -0.000000051 4 8 -0.000000104 -0.000000043 -0.000000097 5 7 0.000000654 -0.000000090 0.000000350 6 7 0.000000636 -0.000000491 0.000000290 7 7 0.000000949 -0.000000429 0.000000499 8 7 -0.000000260 0.000000069 -0.000000171 9 7 -0.000000478 -0.000002022 -0.000001149 10 6 0.000000833 -0.000000728 0.000000348 11 6 0.000000807 -0.000000093 0.000000591 12 6 0.000000424 0.000000116 0.000000433 13 6 -0.000000034 0.000000388 0.000000117 14 6 -0.000000132 0.000000697 0.000000136 15 6 -0.000000540 0.000000752 -0.000000092 16 6 -0.000000012 0.000000324 0.000000050 17 6 -0.000000051 0.000000154 0.000000048 18 6 -0.000000154 -0.000000142 -0.000000127 19 6 -0.000000282 -0.000001793 -0.000000843 20 6 -0.000000202 -0.000000540 -0.000000342 21 6 -0.000000090 -0.000000738 -0.000000375 22 6 -0.000000202 -0.000001083 -0.000000548 23 6 -0.000000383 -0.000001281 -0.000000809 24 6 -0.000000445 -0.000001132 -0.000000802 25 6 -0.000000414 -0.000000720 -0.000000548 26 6 0.000000024 0.000000546 0.000000251 27 6 -0.000000173 0.000000430 0.000000072 28 6 -0.000000164 0.000000605 0.000000156 29 6 -0.000000035 0.000000993 0.000000347 30 6 0.000000129 0.000001126 0.000000511 31 6 0.000000188 0.000000891 0.000000511 32 1 0.000000901 -0.000001018 0.000000257 33 1 0.000000833 0.000000230 0.000000676 34 1 -0.000000149 -0.000000096 -0.000000150 35 1 -0.000000020 0.000000873 0.000000336 36 1 -0.000000012 0.000000147 0.000000037 37 1 0.000000053 -0.000000571 -0.000000185 38 1 -0.000000052 -0.000001265 -0.000000527 39 1 -0.000000575 -0.000001292 -0.000000918 40 1 -0.000000476 -0.000000596 -0.000000581 41 1 -0.000000245 0.000000151 -0.000000141 42 1 -0.000000052 0.000001141 0.000000406 43 1 0.000000244 0.000001405 0.000000721 44 1 0.000000610 0.000000454 0.000000559 45 1 0.000000467 0.000000003 0.000000343 46 1 -0.000000700 0.000000539 -0.000000293 47 1 -0.000000693 0.000000979 -0.000000109 48 1 -0.000000574 0.000000986 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000597 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 0.000000018 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= 2.14D-11 DEPred=-2.02D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00294 0.00321 0.00418 0.00580 Eigenvalues --- 0.00802 0.00958 0.01133 0.01376 0.01632 Eigenvalues --- 0.01806 0.01914 0.02045 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02181 0.02189 0.02192 Eigenvalues --- 0.02198 0.02210 0.02220 0.02226 0.02237 Eigenvalues --- 0.02245 0.02262 0.02272 0.02296 0.02421 Eigenvalues --- 0.02496 0.02512 0.03257 0.04630 0.04676 Eigenvalues --- 0.04937 0.05188 0.05468 0.05559 0.05593 Eigenvalues --- 0.05805 0.05954 0.06709 0.06914 0.07284 Eigenvalues --- 0.07449 0.08584 0.08599 0.09763 0.12709 Eigenvalues --- 0.15032 0.15573 0.15778 0.15870 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16021 0.16070 0.16164 0.16827 0.18340 Eigenvalues --- 0.18972 0.19486 0.20938 0.22021 0.22168 Eigenvalues --- 0.22441 0.22922 0.23293 0.23407 0.23964 Eigenvalues --- 0.24443 0.24693 0.24895 0.24914 0.25047 Eigenvalues --- 0.25200 0.25246 0.25818 0.26002 0.27513 Eigenvalues --- 0.27744 0.29509 0.29818 0.30837 0.31560 Eigenvalues --- 0.32881 0.33830 0.34460 0.34519 0.34565 Eigenvalues --- 0.34681 0.34756 0.34820 0.35329 0.35417 Eigenvalues --- 0.35419 0.35485 0.35491 0.35508 0.35607 Eigenvalues --- 0.35812 0.35889 0.35977 0.36547 0.36999 Eigenvalues --- 0.40230 0.40380 0.40990 0.42071 0.42439 Eigenvalues --- 0.43007 0.44383 0.45514 0.45952 0.46728 Eigenvalues --- 0.46887 0.46957 0.47579 0.47784 0.48105 Eigenvalues --- 0.48314 0.48955 0.49640 0.51514 0.52382 Eigenvalues --- 0.52913 0.54042 0.54813 0.56569 0.59619 Eigenvalues --- 0.62968 0.68243 1.26340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.22908902D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77055771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 -0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 -0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.882931D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976630 6.695424 2 9 0 -1.994690 10.815159 2.800200 3 9 0 2.387072 9.360039 -0.035990 4 8 0 1.081032 8.426381 4.479690 5 7 0 1.111803 11.204132 5.090490 6 7 0 2.122533 10.931644 5.940634 7 7 0 2.691112 12.623250 4.552739 8 7 0 -0.489727 7.380867 6.490460 9 7 0 3.765539 4.212356 11.970360 10 6 0 3.042678 11.807421 5.578801 11 6 0 1.467804 12.209649 4.271992 12 6 0 -0.110349 10.433937 5.116216 13 6 0 -0.055249 9.193685 4.184282 14 6 0 -1.352905 8.342867 4.379061 15 6 0 -1.366164 7.118966 3.456170 16 6 0 -1.476040 7.894212 5.808497 17 6 0 -2.183965 7.277355 8.050534 18 6 0 -0.864696 7.031786 7.769193 19 6 0 2.980428 4.692421 11.260082 20 6 0 0.122872 6.437170 8.679380 21 6 0 -0.115389 6.360266 10.059252 22 6 0 0.815463 5.786620 10.908684 23 6 0 2.015176 5.282117 10.387267 24 6 0 2.268693 5.360154 9.011575 25 6 0 1.328056 5.933163 8.170867 26 6 0 0.069021 9.646631 2.734899 27 6 0 1.185420 9.289383 1.978349 28 6 0 1.299986 9.719846 0.665841 29 6 0 0.336207 10.505666 0.054435 30 6 0 -0.782282 10.869041 0.796881 31 6 0 -0.894951 10.438597 2.108465 32 1 0 4.000106 11.862386 6.079620 33 1 0 0.813071 12.606173 3.508444 34 1 0 0.897910 7.979766 5.329481 35 1 0 -2.211508 8.977342 4.142495 36 1 0 -2.733960 7.070005 8.957329 37 1 0 -1.029280 6.766933 10.479613 38 1 0 0.623738 5.734096 11.974929 39 1 0 3.197078 4.969526 8.608825 40 1 0 1.518910 5.987277 7.104936 41 1 0 1.958324 8.675352 2.423475 42 1 0 0.459787 10.823362 -0.974725 43 1 0 -1.569054 11.481932 0.371087 44 1 0 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6.333868 9.519654 4.973066 5.919757 18 C 2.540638 6.346786 8.770156 4.068363 5.337646 19 C 8.183165 11.567598 12.236829 7.970187 9.162860 20 C 3.979676 7.629916 9.467176 4.744726 6.048309 21 C 4.695248 8.721908 10.824734 6.068918 7.046818 22 C 6.069246 9.946390 11.620032 6.954913 7.955415 23 C 6.759228 10.210639 11.198751 6.757106 7.996386 24 C 6.292591 9.301328 9.893004 5.599131 7.131997 25 C 4.977815 7.982393 8.956422 4.461159 6.108895 26 C 5.260879 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143078 30 C 6.922491 2.342247 3.607710 4.796000 4.704777 31 C 5.602184 1.352672 4.066159 3.684594 3.674994 32 H 7.998994 6.912948 6.801787 4.784025 3.123134 33 H 6.771962 3.404829 5.057458 4.299509 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240278 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244511 10.599481 6.036818 6.843489 37 H 4.419105 8.734617 11.356652 6.573146 7.301754 38 H 6.765908 10.809672 12.669608 7.977225 8.806531 39 H 7.118195 9.739918 9.729622 5.785953 7.456364 40 H 4.922002 7.361018 7.944939 3.610109 5.607077 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112033 43 H 7.364212 2.554670 4.507669 5.765411 5.434789 44 H 4.146806 2.310692 6.149883 3.359350 2.072128 45 H 3.494273 3.840548 6.765634 2.719231 2.043495 46 H 4.204407 4.648733 5.471386 2.622365 5.176810 47 H 3.462209 4.386494 6.569983 3.940045 5.954572 48 H 4.608836 3.468010 4.877591 3.358151 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442322 6.430792 0.000000 9 N 9.176377 11.265817 7.627323 0.000000 10 C 1.320824 1.357194 5.736148 9.952868 0.000000 11 C 2.201438 1.321502 5.663097 11.335835 2.085608 12 C 2.431695 3.599831 3.369527 10.035431 3.470162 13 C 3.293632 4.409102 2.965390 10.001754 4.286427 14 C 4.606402 5.891173 2.475586 10.044272 5.723955 15 C 5.734115 6.925395 3.169172 10.357326 6.776803 16 C 4.710963 6.426965 1.304380 8.888125 5.982038 17 C 6.029214 8.036139 2.305425 7.756021 7.344982 18 C 5.241761 7.365719 1.377540 6.858431 6.547677 19 C 8.243811 10.390871 6.482208 1.162479 9.105167 20 C 5.630246 7.867185 2.461140 5.389747 6.854083 21 C 6.547428 8.799040 3.730688 4.829850 7.727828 22 C 7.270572 9.521323 4.875022 3.508335 8.343751 23 C 7.190356 9.401640 5.085704 2.591206 8.170477 24 C 6.363454 8.533008 4.248315 3.508902 7.345083 25 C 5.530818 7.726968 2.867743 4.831009 6.645724 26 C 4.018072 4.363504 4.421553 11.335314 4.647519 27 C 4.390319 4.473171 5.177615 11.501022 4.770028 28 C 5.474347 5.047075 6.526874 12.814193 5.615346 29 C 6.166016 5.501316 7.202010 13.905227 6.287938 30 C 5.907627 5.408160 6.683547 13.778272 6.194968 31 C 4.902430 4.858707 5.358713 12.559587 5.424189 32 H 2.100209 2.150289 6.356997 9.658095 1.081901 33 H 3.230214 2.148926 6.155772 12.279139 3.145715 34 H 3.253735 5.037940 1.905805 8.155854 4.394671 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899147 8.925825 3.349426 7.712847 8.199214 37 H 6.919614 9.124998 4.072023 5.633692 8.124365 38 H 8.103925 10.335539 5.833614 3.490935 9.145873 39 H 6.619724 8.676827 4.888207 3.492330 7.480755 40 H 5.115342 7.205824 2.520773 5.645355 6.206854 41 H 4.181893 4.544958 4.920266 10.692398 4.576217 42 H 7.113272 6.226658 8.275346 14.906664 7.112552 43 H 6.704512 6.077651 7.445160 14.691758 6.963784 44 H 3.259601 3.955545 4.080061 10.965156 4.116279 45 H 2.520740 4.186082 2.760405 9.208930 3.749352 46 H 5.634848 6.959446 2.985555 9.629295 6.662826 47 H 6.634150 7.914829 3.468626 10.540053 7.738669 48 H 6.076900 6.932245 4.175803 11.318455 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379856 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883195 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965564 2.518998 1.503243 2.479218 17 C 7.206963 4.782689 4.811617 3.912248 4.669268 18 C 6.669425 4.379721 4.263871 3.667461 4.342953 19 C 10.374495 8.959074 8.918726 8.913584 9.256459 20 C 7.386164 5.359541 5.275984 4.929740 5.473938 21 C 8.379389 6.405344 6.522818 6.142208 6.763192 22 C 9.258862 7.483807 7.588400 7.339767 7.878744 23 C 9.256721 7.670925 7.619976 7.537286 7.927646 24 C 8.367834 6.824730 6.587824 6.593385 6.867906 25 C 7.390198 5.626444 5.332673 5.231827 5.558176 26 C 3.299744 2.514497 1.523586 2.534748 2.994842 27 C 3.724042 3.582629 2.532698 3.619725 3.661317 28 C 4.385385 4.722797 3.806958 4.766751 4.653909 29 C 4.687415 5.081946 4.350881 5.121835 5.093093 30 C 4.351611 4.392888 3.848361 4.420315 4.634199 31 C 3.660612 3.108406 2.562015 3.123686 3.613627 32 H 3.130601 4.456956 5.211543 6.628246 7.627540 33 H 1.081162 2.855913 3.585500 4.860577 5.904340 34 H 4.397154 2.661771 1.921872 2.470082 3.062074 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125463 5.740516 5.870902 4.948538 5.668863 37 H 8.625145 6.561812 6.816821 6.309122 7.040324 38 H 10.098537 8.346816 8.551255 8.271034 8.857021 39 H 8.614980 7.279917 6.928040 7.069136 7.210626 40 H 6.837112 5.136369 4.614028 4.607225 4.787261 41 H 4.018567 3.823989 2.724626 3.859936 3.813269 42 H 5.519595 6.129948 5.434746 6.172661 6.057184 43 H 4.996913 5.073693 4.697673 5.095519 5.347370 44 H 2.718992 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068706 4.220178 2.783011 2.168403 1.092503 47 H 6.834474 4.707050 3.511151 2.170146 1.092913 48 H 5.862978 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719458 3.025725 2.501354 3.715882 1.402402 22 C 5.975352 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762396 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749205 10.281014 6.755768 27 C 4.868255 7.229968 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739471 29 C 6.573672 8.983922 8.545613 12.897762 9.538754 30 C 5.869174 8.214646 7.958923 12.719560 9.088156 31 C 4.527891 6.852970 6.606899 11.479948 7.760432 32 H 6.768167 7.946681 7.060853 8.904232 7.157141 33 H 5.721263 7.616370 7.214060 11.287728 8.079081 34 H 2.423306 4.170787 3.155573 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603772 2.939256 37 H 4.825937 2.737563 2.728298 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183337 5.881615 4.632053 2.674489 3.407301 40 H 3.779799 4.033577 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050815 9.622183 13.915193 10.609144 43 H 6.515045 8.776701 8.662095 13.614899 9.866102 44 H 3.376759 5.133192 5.001428 9.872518 6.121804 45 H 2.554184 3.920949 3.532042 8.118885 4.475626 46 H 2.763856 4.791719 4.182508 8.565525 5.078146 47 H 2.689339 4.480396 4.393032 9.430213 5.579036 48 H 3.434342 5.703698 5.399226 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029966 9.070150 9.021931 7.912592 6.702594 27 C 8.693263 9.599849 9.351822 8.128874 7.044987 28 C 10.076023 10.982753 10.710324 9.465547 8.406258 29 C 10.839033 11.845412 11.699222 10.509099 9.368459 30 C 10.323048 11.429451 11.446178 10.350724 9.120970 31 C 8.969700 10.100013 10.178245 9.135215 7.873590 32 H 7.940283 8.389085 8.111455 7.339835 6.831460 33 H 9.098707 10.063292 10.119538 9.214558 8.156743 34 H 5.101009 5.995348 5.840102 4.722206 3.528043 35 H 6.800796 8.069980 8.397423 7.540835 6.166306 36 H 2.928289 4.248913 5.272149 5.287066 4.290793 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244089 9.036021 8.656746 7.381730 6.399169 42 H 11.916321 12.911649 12.736541 11.525840 10.407199 43 H 11.054644 12.213248 12.312930 11.263326 10.000933 44 H 7.088623 8.245713 8.555080 7.776961 6.541114 45 H 5.419266 6.517947 6.812276 6.091298 4.901673 46 H 6.433232 7.420229 7.299541 6.144487 4.914642 47 H 6.774068 7.930422 8.086463 7.124115 5.812662 48 H 7.825989 8.928258 8.927682 7.816094 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616953 5.600288 6.417953 7.181065 7.194811 33 H 3.148154 3.671638 4.080240 4.070590 3.593794 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294816 8.306223 9.593912 10.024530 9.210572 37 H 8.335437 9.139974 10.509771 11.159166 10.518726 38 H 10.049567 10.624837 12.009953 12.843236 12.381168 39 H 8.134068 8.165240 9.447513 10.583526 10.567217 40 H 5.881350 6.107129 7.445935 8.457198 8.301727 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651458 4.732495 5.438038 5.221051 47 H 4.004022 4.723063 5.635193 5.956285 5.402155 48 H 2.662843 3.187462 3.923780 4.232159 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462107 0.000000 33 H 3.094457 4.161893 0.000000 34 H 4.431156 5.026039 4.972626 0.000000 35 H 2.829464 7.117590 4.766394 3.474561 0.000000 36 H 7.850879 8.751901 8.539375 5.213389 5.205144 37 H 9.141951 8.403469 9.278371 5.631064 6.814883 38 H 11.035663 9.149342 10.906083 7.019984 8.938920 39 H 9.429217 7.386018 9.487663 5.010172 8.078583 40 H 7.113769 6.459452 7.565894 2.740054 5.624284 41 H 3.368894 5.262458 4.235578 3.170676 4.520369 42 H 3.389605 7.960981 4.837564 6.929719 6.060491 43 H 2.135754 7.984211 4.096516 6.552613 4.572662 44 H 2.806491 5.154002 2.676841 3.641807 2.556950 45 H 4.104421 4.599069 3.786385 2.555046 3.024810 46 H 4.246075 7.405856 6.245124 2.639476 3.062180 47 H 4.424373 8.587222 6.821984 3.870946 2.512267 48 H 3.062522 7.870429 5.725288 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707940 2.456663 0.000000 39 H 6.301641 4.959094 4.305496 0.000000 40 H 4.763461 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801659 10.082776 7.316161 5.416172 42 H 11.087534 12.242295 13.914778 11.558746 9.475779 43 H 9.723459 11.167133 13.133739 11.532033 9.223420 44 H 6.023855 7.103667 9.055054 8.290344 6.096556 45 H 4.826090 5.525888 7.338640 6.660648 4.587145 46 H 5.803125 6.868279 8.444914 6.372306 4.036967 47 H 5.371102 6.958229 8.858591 7.544095 5.157616 48 H 6.700430 8.105735 9.917367 8.081577 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490521 6.393200 6.056327 4.762127 4.404014 47 H 4.891513 6.870247 5.982050 4.903852 4.822663 48 H 3.550620 5.129054 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594204529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000001 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 4.47D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1330 708. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000611 0.000000230 2 9 0.000000309 0.000001075 0.000000633 3 9 -0.000000295 0.000000471 -0.000000080 4 8 -0.000000161 0.000000004 -0.000000076 5 7 0.000000708 -0.000000308 0.000000606 6 7 0.000000460 -0.000000447 0.000000005 7 7 0.000001210 -0.000000301 0.000000574 8 7 -0.000000235 0.000000037 -0.000000210 9 7 -0.000000455 -0.000002037 -0.000001122 10 6 0.000000850 -0.000000723 0.000000348 11 6 0.000000575 -0.000000231 0.000000661 12 6 0.000000526 0.000000280 0.000000366 13 6 0.000000054 0.000000396 0.000000092 14 6 -0.000000164 0.000000617 0.000000163 15 6 -0.000000553 0.000000795 -0.000000092 16 6 -0.000000068 0.000000375 0.000000092 17 6 -0.000000101 0.000000165 0.000000003 18 6 -0.000000136 -0.000000110 -0.000000154 19 6 -0.000000384 -0.000001726 -0.000000954 20 6 -0.000000197 -0.000000532 -0.000000338 21 6 -0.000000087 -0.000000732 -0.000000330 22 6 -0.000000134 -0.000001118 -0.000000540 23 6 -0.000000373 -0.000001300 -0.000000732 24 6 -0.000000445 -0.000001135 -0.000000773 25 6 -0.000000359 -0.000000753 -0.000000588 26 6 0.000000037 0.000000556 0.000000184 27 6 -0.000000249 0.000000452 0.000000121 28 6 -0.000000168 0.000000624 0.000000168 29 6 -0.000000015 0.000000989 0.000000321 30 6 0.000000087 0.000001151 0.000000565 31 6 0.000000259 0.000000834 0.000000520 32 1 0.000000909 -0.000001030 0.000000227 33 1 0.000000809 0.000000282 0.000000656 34 1 -0.000000130 -0.000000131 -0.000000154 35 1 0.000000004 0.000000854 0.000000336 36 1 -0.000000025 0.000000128 0.000000049 37 1 0.000000046 -0.000000562 -0.000000189 38 1 -0.000000058 -0.000001253 -0.000000545 39 1 -0.000000584 -0.000001295 -0.000000921 40 1 -0.000000484 -0.000000600 -0.000000572 41 1 -0.000000261 0.000000145 -0.000000149 42 1 -0.000000047 0.000001140 0.000000391 43 1 0.000000238 0.000001412 0.000000713 44 1 0.000000586 0.000000386 0.000000621 45 1 0.000000471 0.000000061 0.000000313 46 1 -0.000000687 0.000000535 -0.000000292 47 1 -0.000000678 0.000000976 -0.000000119 48 1 -0.000000573 0.000000971 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000035 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= -1.46D-11 DEPred=-1.88D-12 R= 7.73D+00 Trust test= 7.73D+00 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00292 0.00322 0.00416 0.00588 Eigenvalues --- 0.00811 0.00958 0.01136 0.01376 0.01632 Eigenvalues --- 0.01806 0.01916 0.02046 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02181 0.02188 0.02193 Eigenvalues --- 0.02197 0.02210 0.02220 0.02226 0.02237 Eigenvalues --- 0.02245 0.02261 0.02271 0.02295 0.02420 Eigenvalues --- 0.02495 0.02515 0.03259 0.04625 0.04677 Eigenvalues --- 0.04942 0.05186 0.05465 0.05557 0.05592 Eigenvalues --- 0.05814 0.05952 0.06711 0.06899 0.07280 Eigenvalues --- 0.07449 0.08600 0.08603 0.09773 0.12708 Eigenvalues --- 0.15025 0.15572 0.15768 0.15870 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16020 0.16071 0.16164 0.16852 0.18347 Eigenvalues --- 0.18960 0.19447 0.20827 0.22022 0.22164 Eigenvalues --- 0.22412 0.22918 0.23280 0.23405 0.23948 Eigenvalues --- 0.24448 0.24688 0.24883 0.24909 0.25045 Eigenvalues --- 0.25165 0.25249 0.25818 0.26021 0.27449 Eigenvalues --- 0.27732 0.29506 0.29812 0.30827 0.31546 Eigenvalues --- 0.32876 0.33831 0.34456 0.34516 0.34561 Eigenvalues --- 0.34660 0.34753 0.34821 0.35330 0.35415 Eigenvalues --- 0.35419 0.35483 0.35491 0.35504 0.35606 Eigenvalues --- 0.35802 0.35891 0.35976 0.36545 0.36980 Eigenvalues --- 0.40226 0.40380 0.40999 0.42061 0.42443 Eigenvalues --- 0.43018 0.44356 0.45517 0.45964 0.46728 Eigenvalues --- 0.46886 0.46956 0.47578 0.47781 0.48105 Eigenvalues --- 0.48324 0.48939 0.49642 0.51473 0.52347 Eigenvalues --- 0.52910 0.54047 0.54761 0.56555 0.59604 Eigenvalues --- 0.63003 0.68199 1.26366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.39941920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76062537D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 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0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.597597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976626 6.695420 2 9 0 -1.994686 10.815162 2.800205 3 9 0 2.387072 9.360043 -0.035991 4 8 0 1.081033 8.426375 4.479687 5 7 0 1.111803 11.204128 5.090491 6 7 0 2.122542 10.931632 5.940620 7 7 0 2.691101 12.623260 4.552743 8 7 0 -0.489728 7.380861 6.490457 9 7 0 3.765537 4.212365 11.970366 10 6 0 3.042681 11.807418 5.578789 11 6 0 1.467792 12.209658 4.272004 12 6 0 -0.110347 10.433930 5.116219 13 6 0 -0.055247 9.193681 4.184281 14 6 0 -1.352904 8.342862 4.379058 15 6 0 -1.366161 7.118963 3.456166 16 6 0 -1.476040 7.894206 5.808494 17 6 0 -2.183966 7.277352 8.050531 18 6 0 -0.864697 7.031783 7.769190 19 6 0 2.980426 4.692427 11.260087 20 6 0 0.122871 6.437169 8.679379 21 6 0 -0.115385 6.360279 10.059253 22 6 0 0.815466 5.786636 10.908686 23 6 0 2.015174 5.282121 10.387269 24 6 0 2.268687 5.360143 9.011576 25 6 0 1.328050 5.933151 8.170867 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185421 9.289384 1.978348 28 6 0 1.299987 9.719850 0.665841 29 6 0 0.336208 10.505673 0.054438 30 6 0 -0.782280 10.869048 0.796886 31 6 0 -0.894949 10.438600 2.108468 32 1 0 4.000114 11.862379 6.079599 33 1 0 0.813049 12.606190 3.508468 34 1 0 0.897912 7.979759 5.329477 35 1 0 -2.211507 8.977337 4.142491 36 1 0 -2.733961 7.070002 8.957326 37 1 0 -1.029272 6.766957 10.479613 38 1 0 0.623746 5.734124 11.974933 39 1 0 3.197068 4.969506 8.608827 40 1 0 1.518900 5.987253 7.104934 41 1 0 1.958324 8.675350 2.423472 42 1 0 0.459788 10.823372 -0.974722 43 1 0 -1.569051 11.481941 0.371094 44 1 0 -0.941549 11.084402 4.839252 45 1 0 -0.251304 10.109632 6.148738 46 1 0 -0.485288 6.498877 3.638156 47 1 0 -2.260636 6.517198 3.635752 48 1 0 -1.365684 7.427311 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916351 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441391 3.879044 5.595336 2.844282 0.000000 6 N 5.931247 5.179512 6.185447 3.081457 1.348543 7 N 7.626794 5.319513 5.638927 4.495720 2.190271 8 N 2.553702 5.260920 7.401869 2.757460 4.375178 9 N 9.342805 12.683413 13.135881 9.004150 10.161680 10 C 7.211652 5.837822 6.159970 4.060485 2.081029 11 C 6.590647 4.012426 5.246351 3.808667 1.344522 12 C 4.083914 3.009982 5.825428 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874924 2.437447 3.842885 15 C 3.712548 3.806208 5.595030 2.957310 5.049743 16 C 1.734623 4.225018 7.157535 2.930453 4.262399 17 C 1.713046 6.333865 9.519655 4.973067 5.919755 18 C 2.540638 6.346783 8.770157 4.068364 5.337645 19 C 8.183164 11.567594 12.236834 7.970187 9.162855 20 C 3.979676 7.629912 9.467179 4.744726 6.048306 21 C 4.695248 8.721899 10.824733 6.068915 7.046805 22 C 6.069245 9.946381 11.620032 6.954910 7.955403 23 C 6.759228 10.210635 11.198755 6.757106 7.996381 24 C 6.292591 9.301328 9.893012 5.599136 7.132002 25 C 4.977815 7.982394 8.956430 4.461165 6.108902 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648089 3.654737 28 C 7.588176 4.075548 1.343050 4.033167 4.670762 29 C 7.835389 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704772 31 C 5.602182 1.352672 4.066159 3.684594 3.674989 32 H 7.999001 6.912939 6.801767 4.784023 3.123134 33 H 6.771952 3.404820 5.057491 4.299527 2.134907 34 H 4.096823 4.775338 5.736814 0.977314 3.240281 35 H 2.843563 2.286119 6.225199 3.355306 4.111166 36 H 2.447719 7.244507 10.599482 6.036818 6.843487 37 H 4.419105 8.734603 11.356647 6.573139 7.301734 38 H 6.765908 10.809661 12.669606 7.977220 8.806514 39 H 7.118195 9.739923 9.729635 5.785961 7.456375 40 H 4.922001 7.361025 7.944951 3.610120 5.607093 41 H 6.555293 4.510767 2.588742 2.249367 3.771513 42 H 8.869088 4.502731 2.595567 5.990168 6.112030 43 H 7.364209 2.554670 4.507669 5.765411 5.434783 44 H 4.146796 2.310692 6.149888 3.359350 2.072127 45 H 3.494274 3.840551 6.765633 2.719229 2.043495 46 H 4.204408 4.648737 5.471387 2.622363 5.176810 47 H 3.462211 4.386498 6.569982 3.940043 5.954572 48 H 4.608838 3.468017 4.877589 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442325 6.430797 0.000000 9 N 9.176373 11.265820 7.627323 0.000000 10 C 1.320824 1.357194 5.736153 9.952869 0.000000 11 C 2.201438 1.321502 5.663100 11.335833 2.085608 12 C 2.431695 3.599831 3.369524 10.035422 3.470162 13 C 3.293626 4.409105 2.965390 10.001751 4.286425 14 C 4.606401 5.891175 2.475585 10.044272 5.723955 15 C 5.734110 6.925398 3.169172 10.357329 6.776801 16 C 4.710967 6.426968 1.304380 8.888125 5.982042 17 C 6.029221 8.036139 2.305425 7.756020 7.344987 18 C 5.241765 7.365721 1.377540 6.858430 6.547683 19 C 8.243808 10.390874 6.482208 1.162479 9.105169 20 C 5.630248 7.867188 2.461140 5.389747 6.854088 21 C 6.547421 8.799031 3.730687 4.829850 7.727823 22 C 7.270565 9.521315 4.875022 3.508335 8.343746 23 C 7.190354 9.401643 5.085704 2.591206 8.170480 24 C 6.363460 8.533023 4.248317 3.508902 7.345096 25 C 5.530826 7.726984 2.867745 4.831009 6.645738 26 C 4.018062 4.363505 4.421553 11.335313 4.647510 27 C 4.390305 4.473177 5.177616 11.501024 4.770019 28 C 5.474332 5.047078 6.526875 12.814196 5.615334 29 C 6.166001 5.501313 7.202011 13.905228 6.287924 30 C 5.907615 5.408152 6.683546 13.778271 6.194955 31 C 4.902420 4.858700 5.358712 12.559585 5.424179 32 H 2.100209 2.150289 6.357003 9.658099 1.081901 33 H 3.230214 2.148926 6.155774 12.279137 3.145715 34 H 3.253732 5.037950 1.905806 8.155854 4.394675 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899154 8.925823 3.349426 7.712845 8.199220 37 H 6.919603 9.124979 4.072020 5.633692 8.124353 38 H 8.103914 10.335524 5.833613 3.490935 9.145862 39 H 6.619734 8.676852 4.888209 3.492330 7.480775 40 H 5.115359 7.205853 2.520776 5.645355 6.206878 41 H 4.181879 4.544970 4.920268 10.692402 4.576211 42 H 7.113257 6.226654 8.275346 14.906666 7.112537 43 H 6.704501 6.077640 7.445159 14.691756 6.963771 44 H 3.259603 3.955543 4.080053 10.965143 4.116279 45 H 2.520743 4.186081 2.760400 9.208916 3.749354 46 H 5.634842 6.959453 2.985555 9.629299 6.662824 47 H 6.634147 7.914832 3.468627 10.540058 7.738669 48 H 6.076892 6.932247 4.175803 11.318457 6.976677 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379861 1.552341 0.000000 14 C 4.787472 2.541637 1.563887 0.000000 15 C 5.883201 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965562 2.518998 1.503243 2.479218 17 C 7.206958 4.782684 4.811615 3.912248 4.669270 18 C 6.669423 4.379715 4.263870 3.667461 4.342954 19 C 10.374494 8.959065 8.918723 8.913584 9.256462 20 C 7.386163 5.359533 5.275982 4.929740 5.473939 21 C 8.379376 6.405329 6.522812 6.142206 6.763195 22 C 9.258850 7.483792 7.588394 7.339766 7.878747 23 C 9.256720 7.670916 7.619974 7.537286 7.927649 24 C 8.367845 6.824729 6.587826 6.593387 6.867907 25 C 7.390210 5.626444 5.332676 5.231829 5.558177 26 C 3.299750 2.514497 1.523586 2.534748 2.994843 27 C 3.724055 3.582630 2.532698 3.619724 3.661317 28 C 4.385397 4.722797 3.806958 4.766750 4.653909 29 C 4.687420 5.081947 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420315 4.634202 31 C 3.660611 3.108406 2.562015 3.123687 3.613630 32 H 3.130601 4.456956 5.211539 6.628245 7.627536 33 H 1.081162 2.855913 3.585510 4.860581 5.904351 34 H 4.397165 2.661770 1.921872 2.470083 3.062073 35 H 4.899174 2.735814 2.167488 1.093491 2.153882 36 H 8.125456 5.740511 5.870901 4.948538 5.668866 37 H 8.625122 6.561791 6.816811 6.309119 7.040327 38 H 10.098518 8.346797 8.551247 8.271032 8.857025 39 H 8.615000 7.279920 6.928045 7.069138 7.210627 40 H 6.837136 5.136377 4.614037 4.607228 4.787260 41 H 4.018585 3.823989 2.724626 3.859935 3.813267 42 H 5.519600 6.129949 5.434746 6.172661 6.057186 43 H 4.996908 5.073693 4.697673 5.095519 5.347374 44 H 2.718988 1.091202 2.188457 2.810166 4.221129 45 H 3.299626 1.091391 2.176350 2.732538 4.175758 46 H 6.068715 4.220177 2.783011 2.168403 1.092503 47 H 6.834478 4.707050 3.511151 2.170146 1.092913 48 H 5.862984 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719456 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749204 10.281013 6.755767 27 C 4.868255 7.229968 6.544738 10.512123 7.359888 28 C 6.122595 8.522756 7.897413 11.846388 8.739473 29 C 6.573671 8.983920 8.545612 12.897763 9.538755 30 C 5.869174 8.214644 7.958922 12.719559 9.088154 31 C 4.527891 6.852967 6.606897 11.479946 7.760430 32 H 6.768172 7.946690 7.060862 8.904236 7.157149 33 H 5.721262 7.616360 7.214056 11.287726 8.079077 34 H 2.423308 4.170789 3.155575 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183339 5.881614 4.632053 2.674488 3.407301 40 H 3.779801 4.033575 2.685855 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050814 9.622183 13.915195 10.609144 43 H 6.515044 8.776698 8.662093 13.614897 9.866100 44 H 3.376753 5.133180 5.001417 9.872505 6.121792 45 H 2.554183 3.920944 3.532035 8.118871 4.475615 46 H 2.763856 4.791720 4.182510 8.565529 5.078149 47 H 2.689340 4.480400 4.393035 9.430218 5.579039 48 H 3.434342 5.703699 5.399227 10.233806 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029961 9.070145 9.021930 7.912596 6.702599 27 C 8.693260 9.599846 9.351823 8.128880 7.044993 28 C 10.076020 10.982751 10.710327 9.465554 8.406265 29 C 10.839029 11.845409 11.699223 10.509104 9.368464 30 C 10.323042 11.429445 11.446177 10.350728 9.120975 31 C 8.969693 10.100006 10.178243 9.135218 7.873593 32 H 7.940282 8.389083 8.111461 7.339850 6.831477 33 H 9.098691 10.063278 10.119536 9.214569 8.156755 34 H 5.101007 5.995345 5.840102 4.722210 3.528048 35 H 6.800793 8.069977 8.397423 7.540837 6.166307 36 H 2.928291 4.248914 5.272147 5.287064 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244088 9.036020 8.656749 7.381737 6.399176 42 H 11.916317 12.911646 12.736543 11.525846 10.407206 43 H 11.054636 12.213242 12.312928 11.263329 10.000936 44 H 7.088603 8.245694 8.555067 7.776956 6.541111 45 H 5.419247 6.517929 6.812263 6.091292 4.901669 46 H 6.433236 7.420234 7.299544 6.144489 4.914643 47 H 6.774075 7.930428 8.086467 7.124116 5.812662 48 H 7.825991 8.928261 8.927684 7.816095 6.534627 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786223 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723144 2.395680 1.385002 32 H 5.616942 5.600273 6.417935 7.181046 7.194794 33 H 3.148170 3.671666 4.080269 4.070611 3.593803 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762260 4.039802 4.996900 5.053596 4.100528 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335428 9.139967 10.509764 11.159158 10.518715 38 H 10.049560 10.624832 12.009949 12.843230 12.381159 39 H 8.134076 8.165250 9.447524 10.583536 10.567225 40 H 5.881360 6.107140 7.445947 8.457209 8.301737 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741667 3.991348 4.929892 4.986184 4.051230 45 H 3.459953 4.486551 5.711444 6.135350 5.431480 46 H 3.321368 3.651459 4.732497 5.438042 5.221055 47 H 4.004023 4.723062 5.635192 5.956286 5.402157 48 H 2.662844 3.187460 3.923780 4.232161 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462094 0.000000 33 H 3.094463 4.161893 0.000000 34 H 4.431156 5.026040 4.972639 0.000000 35 H 2.829463 7.117590 4.766392 3.474562 0.000000 36 H 7.850877 8.751912 8.539362 5.213391 5.205144 37 H 9.141940 8.403462 9.278343 5.631059 6.814879 38 H 11.035653 9.149335 10.906061 7.019981 8.938917 39 H 9.429223 7.386039 9.487684 5.010177 8.078586 40 H 7.113777 6.459476 7.565919 2.740065 5.624287 41 H 3.368894 5.262445 4.235609 3.170677 4.520367 42 H 3.389605 7.960960 4.837585 6.929719 6.060489 43 H 2.135754 7.984195 4.096518 6.552614 4.572660 44 H 2.806494 5.154003 2.676834 3.641805 2.556949 45 H 4.104422 4.599072 3.786381 2.555043 3.024816 46 H 4.246078 7.405851 6.245140 2.639473 3.062180 47 H 4.424375 8.587220 6.821992 3.870945 2.512267 48 H 3.062527 7.870421 5.725302 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301638 4.959095 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801654 10.082774 7.316173 5.416184 42 H 11.087533 12.242286 13.914772 11.558756 9.475790 43 H 9.723456 11.167121 13.133729 11.532040 9.223429 44 H 6.023843 7.103640 9.055030 8.290344 6.096561 45 H 4.826085 5.525865 7.338619 6.660646 4.587149 46 H 5.803127 6.868284 8.444919 6.372307 4.036965 47 H 5.371106 6.958237 8.858600 7.544094 5.157612 48 H 6.700433 8.105737 9.917370 8.081579 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477588 5.986165 4.529484 0.000000 45 H 4.562591 7.194356 6.082834 1.772391 0.000000 46 H 3.490520 6.393204 6.056332 4.762126 4.404012 47 H 4.891511 6.870248 5.982053 4.903851 4.822665 48 H 3.550616 5.129055 4.541988 4.412033 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594874064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000012 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3071 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 0.000000591 0.000000219 2 9 0.000000297 0.000001065 0.000000664 3 9 -0.000000355 0.000000495 -0.000000013 4 8 -0.000000040 -0.000000055 -0.000000151 5 7 0.000000594 0.000000050 0.000000213 6 7 0.000000871 -0.000000621 0.000000595 7 7 0.000000680 -0.000000624 0.000000515 8 7 -0.000000154 0.000000012 -0.000000012 9 7 -0.000000449 -0.000002044 -0.000001126 10 6 0.000000808 -0.000000639 0.000000257 11 6 0.000001029 0.000000148 0.000000404 12 6 0.000000357 0.000000031 0.000000429 13 6 -0.000000002 0.000000268 0.000000236 14 6 -0.000000133 0.000000605 0.000000077 15 6 -0.000000533 0.000000796 -0.000000095 16 6 -0.000000090 0.000000423 0.000000068 17 6 0.000000015 0.000000173 0.000000022 18 6 -0.000000165 -0.000000146 -0.000000143 19 6 -0.000000370 -0.000001733 -0.000000916 20 6 -0.000000221 -0.000000536 -0.000000394 21 6 -0.000000097 -0.000000713 -0.000000406 22 6 -0.000000194 -0.000001103 -0.000000548 23 6 -0.000000312 -0.000001325 -0.000000797 24 6 -0.000000440 -0.000001117 -0.000000768 25 6 -0.000000443 -0.000000711 -0.000000530 26 6 -0.000000006 0.000000552 0.000000318 27 6 -0.000000006 0.000000378 -0.000000042 28 6 -0.000000199 0.000000650 0.000000090 29 6 -0.000000036 0.000000970 0.000000404 30 6 0.000000193 0.000001107 0.000000480 31 6 0.000000030 0.000001024 0.000000393 32 1 0.000000862 -0.000001035 0.000000273 33 1 0.000000856 0.000000184 0.000000721 34 1 -0.000000198 -0.000000095 -0.000000123 35 1 -0.000000047 0.000000915 0.000000318 36 1 -0.000000020 0.000000135 0.000000008 37 1 0.000000047 -0.000000592 -0.000000182 38 1 -0.000000068 -0.000001276 -0.000000523 39 1 -0.000000579 -0.000001280 -0.000000920 40 1 -0.000000462 -0.000000589 -0.000000577 41 1 -0.000000245 0.000000142 -0.000000115 42 1 -0.000000059 0.000001132 0.000000433 43 1 0.000000258 0.000001387 0.000000739 44 1 0.000000564 0.000000498 0.000000540 45 1 0.000000452 -0.000000021 0.000000391 46 1 -0.000000680 0.000000539 -0.000000281 47 1 -0.000000690 0.000000992 -0.000000101 48 1 -0.000000571 0.000000995 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000599 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 0.000000048 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= 3.64D-12 DEPred=-3.60D-12 R=-1.01D+00 Trust test=-1.01D+00 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00300 0.00322 0.00418 0.00590 Eigenvalues --- 0.00798 0.00959 0.01126 0.01381 0.01632 Eigenvalues --- 0.01806 0.01914 0.02043 0.02074 0.02079 Eigenvalues --- 0.02139 0.02149 0.02180 0.02189 0.02193 Eigenvalues --- 0.02198 0.02211 0.02220 0.02227 0.02237 Eigenvalues --- 0.02245 0.02261 0.02271 0.02295 0.02420 Eigenvalues --- 0.02497 0.02510 0.03258 0.04634 0.04676 Eigenvalues --- 0.04923 0.05175 0.05469 0.05557 0.05593 Eigenvalues --- 0.05791 0.05948 0.06714 0.06911 0.07281 Eigenvalues --- 0.07451 0.08572 0.08601 0.09762 0.12726 Eigenvalues --- 0.15064 0.15572 0.15763 0.15849 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16020 0.16071 0.16164 0.16849 0.18283 Eigenvalues --- 0.18983 0.19458 0.20840 0.22010 0.22129 Eigenvalues --- 0.22377 0.22918 0.23294 0.23407 0.23948 Eigenvalues --- 0.24429 0.24689 0.24870 0.24911 0.25044 Eigenvalues --- 0.25150 0.25250 0.25819 0.25994 0.27428 Eigenvalues --- 0.27753 0.29511 0.29821 0.30850 0.31532 Eigenvalues --- 0.32894 0.33820 0.34460 0.34515 0.34560 Eigenvalues --- 0.34681 0.34752 0.34820 0.35330 0.35417 Eigenvalues --- 0.35419 0.35483 0.35491 0.35504 0.35621 Eigenvalues --- 0.35807 0.35893 0.35979 0.36547 0.36964 Eigenvalues --- 0.40228 0.40383 0.41010 0.42065 0.42437 Eigenvalues --- 0.42995 0.44390 0.45512 0.45918 0.46724 Eigenvalues --- 0.46867 0.46955 0.47574 0.47783 0.48105 Eigenvalues --- 0.48351 0.48949 0.49644 0.51416 0.52356 Eigenvalues --- 0.52872 0.54054 0.54742 0.56555 0.59621 Eigenvalues --- 0.62984 0.68197 1.26365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.57601916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75682072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 -0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 -0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 -0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 -0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 -0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00668 0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 0.00000 0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D12 -3.10851 0.00000 0.00000 0.00000 0.00000 -3.10851 D13 0.04391 -0.00000 0.00000 0.00000 0.00000 0.04391 D14 -1.56071 -0.00000 0.00000 -0.00002 -0.00002 -1.56073 D15 2.57690 -0.00000 0.00000 -0.00002 -0.00002 2.57688 D16 0.53678 -0.00000 0.00000 -0.00002 -0.00002 0.53676 D17 1.54089 -0.00000 0.00000 -0.00002 -0.00002 1.54087 D18 -0.60468 -0.00000 0.00000 -0.00002 -0.00002 -0.60470 D19 -2.64480 -0.00000 0.00000 -0.00002 -0.00002 -2.64483 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13490 D24 0.00255 -0.00000 0.00000 0.00000 0.00000 0.00255 D25 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D26 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14148 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D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000023 0.000004 NO Predicted change in Energy=-1.208429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976633 6.695427 2 9 0 -1.994691 10.815161 2.800198 3 9 0 2.387068 9.360030 -0.035992 4 8 0 1.081031 8.426385 4.479692 5 7 0 1.111806 11.204134 5.090488 6 7 0 2.122530 10.931650 5.940640 7 7 0 2.691123 12.623242 4.552734 8 7 0 -0.489726 7.380873 6.490464 9 7 0 3.765540 4.212351 11.970358 10 6 0 3.042680 11.807422 5.578805 11 6 0 1.467816 12.209642 4.271983 12 6 0 -0.110349 10.433943 5.116213 13 6 0 -0.055250 9.193688 4.184282 14 6 0 -1.352906 8.342871 4.379065 15 6 0 -1.366167 7.118970 3.456174 16 6 0 -1.476039 7.894218 5.808501 17 6 0 -2.183965 7.277356 8.050536 18 6 0 -0.864696 7.031789 7.769196 19 6 0 2.980428 4.692417 11.260081 20 6 0 0.122872 6.437171 8.679381 21 6 0 -0.115398 6.360245 10.059251 22 6 0 0.815454 5.786598 10.908681 23 6 0 2.015176 5.282115 10.387266 24 6 0 2.268702 5.360173 9.011578 25 6 0 1.328065 5.933184 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185418 9.289381 1.978348 28 6 0 1.299983 9.719840 0.665839 29 6 0 0.336203 10.505659 0.054432 30 6 0 -0.782285 10.869037 0.796878 31 6 0 -0.894953 10.438596 2.108463 32 1 0 4.000105 11.862388 6.079630 33 1 0 0.813089 12.606161 3.508427 34 1 0 0.897909 7.979772 5.329483 35 1 0 -2.211509 8.977347 4.142498 36 1 0 -2.733961 7.070004 8.957330 37 1 0 -1.029296 6.766895 10.479611 38 1 0 0.623722 5.734056 11.974924 39 1 0 3.197095 4.969561 8.608829 40 1 0 1.518926 5.987314 7.104942 41 1 0 1.958322 8.675350 2.423474 42 1 0 0.459783 10.823353 -0.974729 43 1 0 -1.569057 11.481927 0.371083 44 1 0 -0.941546 11.084418 4.839237 45 1 0 -0.251313 10.109651 6.148733 46 1 0 -0.485294 6.498884 3.638163 47 1 0 -2.260642 6.517206 3.635766 48 1 0 -1.365693 7.427316 2.407835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441395 3.879053 5.595338 2.844276 0.000000 6 N 5.931239 5.179522 6.185475 3.081467 1.348543 7 N 7.626799 5.319529 5.638919 4.495702 2.190271 8 N 2.553702 5.260923 7.401867 2.757459 4.375176 9 N 9.342805 12.683421 13.135875 9.004151 10.161690 10 C 7.211648 5.837837 6.159992 4.060483 2.081029 11 C 6.590658 4.012440 5.246328 3.808645 1.344522 12 C 4.083921 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002819 5.874925 2.437447 3.842883 15 C 3.712543 3.806202 5.595029 2.957313 5.049742 16 C 1.734623 4.225020 7.157534 2.930451 4.262397 17 C 1.713046 6.333872 9.519654 4.973067 5.919762 18 C 2.540639 6.346789 8.770155 4.068364 5.337649 19 C 8.183165 11.567602 12.236828 7.970188 9.162865 20 C 3.979676 7.629919 9.467176 4.744727 6.048313 21 C 4.695248 8.721919 10.824739 6.068926 7.046836 22 C 6.069245 9.946399 11.620037 6.954920 7.955432 23 C 6.759229 10.210643 11.198750 6.757107 7.996390 24 C 6.292592 9.301325 9.892997 5.599126 7.131987 25 C 4.977816 7.982389 8.956415 4.461152 6.108882 26 C 5.260880 2.372472 3.623992 2.357430 3.010320 27 C 6.418401 3.621675 2.346598 2.648090 3.654738 28 C 7.588177 4.075548 1.343050 4.033168 4.670766 29 C 7.835391 3.614981 2.350891 4.945814 5.143081 30 C 6.922492 2.342247 3.607710 4.796000 4.704780 31 C 5.602186 1.352672 4.066159 3.684594 3.674996 32 H 7.998992 6.912954 6.801802 4.784026 3.123134 33 H 6.771972 3.404834 5.057438 4.299497 2.134907 34 H 4.096821 4.775337 5.736813 0.977314 3.240275 35 H 2.843563 2.286119 6.225202 3.355306 4.111166 36 H 2.447718 7.244515 10.599481 6.036819 6.843495 37 H 4.419105 8.734633 11.356663 6.573159 7.301784 38 H 6.765908 10.809686 12.669616 7.977235 8.806557 39 H 7.118196 9.739911 9.729609 5.785942 7.456343 40 H 4.922003 7.361008 7.944925 3.610092 5.607048 41 H 6.555292 4.510767 2.588742 2.249367 3.771511 42 H 8.869090 4.502731 2.595567 5.990168 6.112036 43 H 7.364214 2.554670 4.507669 5.765411 5.434793 44 H 4.146814 2.310691 6.149882 3.359350 2.072128 45 H 3.494276 3.840546 6.765635 2.719233 2.043495 46 H 4.204404 4.648731 5.471383 2.622366 5.176809 47 H 3.462204 4.386492 6.569982 3.940045 5.954571 48 H 4.608834 3.468008 4.877590 3.358153 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442320 6.430788 0.000000 9 N 9.176380 11.265815 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952868 0.000000 11 C 2.201438 1.321502 5.663095 11.335836 2.085608 12 C 2.431695 3.599831 3.369530 10.035438 3.470162 13 C 3.293635 4.409100 2.965391 10.001756 4.286428 14 C 4.606402 5.891172 2.475586 10.044273 5.723955 15 C 5.734117 6.925392 3.169172 10.357324 6.776803 16 C 4.710961 6.426963 1.304380 8.888125 5.982035 17 C 6.029214 8.036143 2.305425 7.756021 7.344982 18 C 5.241760 7.365719 1.377540 6.858431 6.547676 19 C 8.243814 10.390870 6.482208 1.162479 9.105167 20 C 5.630247 7.867185 2.461140 5.389748 6.854082 21 C 6.547444 8.799058 3.730690 4.829850 7.727845 22 C 7.270588 9.521339 4.875024 3.508335 8.343766 23 C 7.190358 9.401639 5.085704 2.591206 8.170477 24 C 6.363441 8.532988 4.248314 3.508903 7.345065 25 C 5.530802 7.726948 2.867741 4.831009 6.645704 26 C 4.018079 4.363504 4.421553 11.335316 4.647524 27 C 4.390328 4.473169 5.177615 11.501022 4.770036 28 C 5.474358 5.047075 6.526874 12.814193 5.615356 29 C 6.166026 5.501320 7.202010 13.905228 6.287948 30 C 5.907635 5.408165 6.683547 13.778274 6.194977 31 C 4.902436 4.858711 5.358714 12.559589 5.424196 32 H 2.100209 2.150289 6.356992 9.658093 1.081901 33 H 3.230214 2.148926 6.155770 12.279140 3.145715 34 H 3.253735 5.037933 1.905804 8.155856 4.394668 35 H 5.082962 6.123450 3.320573 10.941009 6.138306 36 H 6.899147 8.925831 3.349426 7.712848 8.199215 37 H 6.919642 9.125030 4.072026 5.633691 8.124395 38 H 8.103949 10.335566 5.833616 3.490935 9.145899 39 H 6.619700 8.676793 4.888205 3.492330 7.480723 40 H 5.115310 7.205786 2.520769 5.645355 6.206817 41 H 4.181902 4.544953 4.920266 10.692398 4.576223 42 H 7.113282 6.226663 8.275345 14.906665 7.112563 43 H 6.704519 6.077659 7.445161 14.691760 6.963794 44 H 3.259599 3.955547 4.080066 10.965165 4.116279 45 H 2.520737 4.186082 2.760408 9.208939 3.749351 46 H 5.634852 6.959441 2.985555 9.629293 6.662826 47 H 6.634151 7.914827 3.468626 10.540050 7.738669 48 H 6.076904 6.932243 4.175804 11.318454 6.976684 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552341 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883191 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965565 2.518998 1.503243 2.479218 17 C 7.206970 4.782696 4.811619 3.912248 4.669265 18 C 6.669428 4.379727 4.263873 3.667462 4.342951 19 C 10.374497 8.959081 8.918728 8.913585 9.256458 20 C 7.386167 5.359547 5.275986 4.929740 5.473936 21 C 8.379408 6.405362 6.522828 6.142211 6.763188 22 C 9.258879 7.483824 7.588408 7.339769 7.878740 23 C 9.256723 7.670931 7.619979 7.537287 7.927645 24 C 8.367819 6.824726 6.587820 6.593384 6.867907 25 C 7.390182 5.626438 5.332667 5.231825 5.558178 26 C 3.299740 2.514497 1.523586 2.534747 2.994840 27 C 3.724035 3.582629 2.532698 3.619725 3.661316 28 C 4.385380 4.722797 3.806959 4.766750 4.653907 29 C 4.687413 5.081946 4.350881 5.121834 5.093091 30 C 4.351612 4.392888 3.848361 4.420315 4.634197 31 C 3.660614 3.108405 2.562015 3.123686 3.613625 32 H 3.130601 4.456956 5.211545 6.628246 7.627542 33 H 1.081162 2.855914 3.585493 4.860574 5.904333 34 H 4.397147 2.661771 1.921872 2.470082 3.062075 35 H 4.899176 2.735812 2.167487 1.093491 2.153882 36 H 8.125471 5.740523 5.870904 4.948537 5.668860 37 H 8.625178 6.561840 6.816836 6.309127 7.040319 38 H 10.098565 8.346839 8.551267 8.271037 8.857016 39 H 8.614953 7.279905 6.928031 7.069133 7.210629 40 H 6.837079 5.136351 4.614014 4.607221 4.787266 41 H 4.018557 3.823989 2.724627 3.859936 3.813268 42 H 5.519594 6.129948 5.434746 6.172660 6.057182 43 H 4.996917 5.073692 4.697673 5.095518 5.347368 44 H 2.718995 1.091202 2.188457 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732534 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834471 4.707049 3.511151 2.170146 1.092913 48 H 5.862974 4.236863 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749207 10.281016 6.755769 27 C 4.868255 7.229969 6.544738 10.512122 7.359888 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573671 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214648 7.958925 12.719562 9.088158 31 C 4.527892 6.852972 6.606901 11.479951 7.760434 32 H 6.768163 7.946679 7.060850 8.904229 7.157138 33 H 5.721264 7.616380 7.214065 11.287730 8.079085 34 H 2.423305 4.170787 3.155574 7.093348 3.768570 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183335 5.881617 4.632053 2.674489 3.407301 40 H 3.779796 4.033580 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915193 10.609145 43 H 6.515046 8.776703 8.662097 13.614901 9.866104 44 H 3.376764 5.133202 5.001436 9.872527 6.121813 45 H 2.554184 3.920955 3.532049 8.118895 4.475635 46 H 2.763855 4.791715 4.182507 8.565523 5.078144 47 H 2.689339 4.480391 4.393029 9.430210 5.579032 48 H 3.434342 5.703695 5.399225 10.233802 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029975 9.070158 9.021932 7.912587 6.702588 27 C 8.693270 9.599855 9.351822 8.128868 7.044980 28 C 10.076030 10.982759 10.710325 9.465541 8.406251 29 C 10.839041 11.845419 11.699223 10.509093 9.368452 30 C 10.323057 11.429459 11.446180 10.350720 9.120965 31 C 8.969709 10.100021 10.178248 9.135211 7.873585 32 H 7.940297 8.389098 8.111453 7.339814 6.831438 33 H 9.098728 10.063310 10.119540 9.214544 8.156728 34 H 5.101016 5.995354 5.840103 4.722202 3.528037 35 H 6.800799 8.069982 8.397424 7.540834 6.166304 36 H 2.928286 4.248911 5.272150 5.287070 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244095 9.036026 8.656746 7.381723 6.399161 42 H 11.916329 12.911656 12.736542 11.525834 10.407193 43 H 11.054653 12.213257 12.312933 11.263321 10.000928 44 H 7.088644 8.245732 8.555089 7.776959 6.541111 45 H 5.419287 6.517966 6.812286 6.091297 4.901669 46 H 6.433227 7.420224 7.299539 6.144489 4.914644 47 H 6.774059 7.930413 8.086460 7.124117 5.812666 48 H 7.825986 8.928256 8.927681 7.816094 6.534627 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616960 5.600298 6.417967 7.181079 7.194822 33 H 3.148143 3.671621 4.080223 4.070578 3.593788 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762262 4.039805 4.996902 5.053599 4.100530 36 H 7.294818 8.306224 9.593913 10.024531 9.210574 37 H 8.335451 9.139987 10.509783 11.159180 10.518740 38 H 10.049578 10.624847 12.009963 12.843247 12.381179 39 H 8.134058 8.165229 9.447501 10.583515 10.567207 40 H 5.881337 6.107114 7.445921 8.457185 8.301715 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741663 3.991343 4.929886 4.986177 4.051225 45 H 3.459953 4.486553 5.711445 6.135349 5.431478 46 H 3.321364 3.651456 4.732492 5.438035 5.221048 47 H 4.004021 4.723062 5.635191 5.956283 5.402153 48 H 2.662842 3.187461 3.923779 4.232157 3.844606 31 32 33 34 35 31 C 0.000000 32 H 6.462115 0.000000 33 H 3.094453 4.161893 0.000000 34 H 4.431156 5.026037 4.972617 0.000000 35 H 2.829465 7.117590 4.766396 3.474560 0.000000 36 H 7.850882 8.751899 8.539388 5.213390 5.205143 37 H 9.141966 8.403496 9.278406 5.631075 6.814889 38 H 11.035675 9.149366 10.906111 7.019993 8.938924 39 H 9.429208 7.385982 9.487636 5.010163 8.078580 40 H 7.113757 6.459412 7.565862 2.740038 5.624280 41 H 3.368894 5.262467 4.235559 3.170676 4.520369 42 H 3.389605 7.960996 4.837553 6.929719 6.060491 43 H 2.135754 7.984223 4.096516 6.552613 4.572662 44 H 2.806489 5.154001 2.676846 3.641808 2.556951 45 H 4.104420 4.599067 3.786388 2.555048 3.024807 46 H 4.246073 7.405858 6.245115 2.639477 3.062180 47 H 4.424371 8.587223 6.821980 3.870946 2.512267 48 H 3.062520 7.870434 5.725280 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801670 10.082785 7.316149 5.416156 42 H 11.087535 12.242308 13.914788 11.558734 9.475766 43 H 9.723461 11.167148 13.133751 11.532023 9.223409 44 H 6.023866 7.103697 9.055079 8.290334 6.096541 45 H 4.826097 5.525918 7.338666 6.660639 4.587129 46 H 5.803121 6.868273 8.444907 6.372310 4.036974 47 H 5.371095 6.958216 8.858580 7.544101 5.157626 48 H 6.700427 8.105732 9.917364 8.081579 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986158 4.529479 0.000000 45 H 4.562594 7.194355 6.082831 1.772392 0.000000 46 H 3.490520 6.393197 6.056325 4.762128 4.404015 47 H 4.891512 6.870245 5.982048 4.903854 4.822662 48 H 3.550621 5.129051 4.541980 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592821911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000028 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2856 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000053 0.000000584 0.000000237 2 9 0.000000373 0.000001054 0.000000598 3 9 -0.000000298 0.000000483 -0.000000085 4 8 -0.000000163 0.000000045 -0.000000132 5 7 0.000000773 -0.000000067 0.000000376 6 7 0.000000518 -0.000000479 0.000000139 7 7 0.000000905 -0.000000171 0.000000256 8 7 -0.000000225 0.000000033 -0.000000297 9 7 -0.000000437 -0.000002045 -0.000001106 10 6 0.000000850 -0.000000987 0.000000556 11 6 0.000000597 -0.000000244 0.000000773 12 6 0.000000543 0.000000215 0.000000334 13 6 0.000000126 0.000000414 0.000000115 14 6 -0.000000173 0.000000585 0.000000208 15 6 -0.000000554 0.000000772 -0.000000058 16 6 -0.000000226 0.000000380 -0.000000022 17 6 -0.000000130 0.000000190 -0.000000084 18 6 -0.000000172 -0.000000164 0.000000058 19 6 -0.000000486 -0.000001667 -0.000001047 20 6 -0.000000196 -0.000000501 -0.000000330 21 6 -0.000000109 -0.000000731 -0.000000359 22 6 0.000000004 -0.000001156 -0.000000575 23 6 -0.000000359 -0.000001304 -0.000000694 24 6 -0.000000488 -0.000001153 -0.000000697 25 6 -0.000000299 -0.000000790 -0.000000560 26 6 0.000000039 0.000000576 0.000000142 27 6 -0.000000210 0.000000437 0.000000108 28 6 -0.000000147 0.000000591 0.000000201 29 6 -0.000000021 0.000001012 0.000000308 30 6 0.000000090 0.000001137 0.000000593 31 6 0.000000145 0.000000887 0.000000523 32 1 0.000000987 -0.000001008 0.000000241 33 1 0.000000889 0.000000241 0.000000762 34 1 -0.000000124 -0.000000164 -0.000000091 35 1 0.000000023 0.000000864 0.000000344 36 1 0.000000000 0.000000131 0.000000072 37 1 0.000000051 -0.000000535 -0.000000189 38 1 -0.000000058 -0.000001228 -0.000000549 39 1 -0.000000613 -0.000001298 -0.000000917 40 1 -0.000000502 -0.000000610 -0.000000597 41 1 -0.000000285 0.000000157 -0.000000144 42 1 -0.000000038 0.000001143 0.000000380 43 1 0.000000238 0.000001412 0.000000715 44 1 0.000000577 0.000000380 0.000000611 45 1 0.000000480 0.000000085 0.000000330 46 1 -0.000000692 0.000000544 -0.000000299 47 1 -0.000000680 0.000000967 -0.000000129 48 1 -0.000000574 0.000000983 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000053 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= 2.05D-11 DEPred=-1.21D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00292 0.00322 0.00414 0.00585 Eigenvalues --- 0.00811 0.00961 0.01140 0.01376 0.01633 Eigenvalues --- 0.01806 0.01917 0.02046 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02188 0.02192 Eigenvalues --- 0.02197 0.02210 0.02220 0.02226 0.02237 Eigenvalues --- 0.02246 0.02262 0.02271 0.02295 0.02420 Eigenvalues --- 0.02496 0.02518 0.03261 0.04630 0.04678 Eigenvalues --- 0.04956 0.05182 0.05466 0.05555 0.05593 Eigenvalues --- 0.05827 0.05955 0.06715 0.06901 0.07287 Eigenvalues --- 0.07448 0.08588 0.08602 0.09779 0.12716 Eigenvalues --- 0.15012 0.15572 0.15767 0.15869 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16020 0.16072 0.16162 0.16843 0.18331 Eigenvalues --- 0.18966 0.19419 0.20788 0.22022 0.22190 Eigenvalues --- 0.22421 0.22919 0.23270 0.23403 0.23943 Eigenvalues --- 0.24424 0.24690 0.24861 0.24913 0.25040 Eigenvalues --- 0.25135 0.25251 0.25814 0.26015 0.27385 Eigenvalues --- 0.27734 0.29510 0.29809 0.30829 0.31528 Eigenvalues --- 0.32873 0.33809 0.34458 0.34513 0.34560 Eigenvalues --- 0.34675 0.34750 0.34820 0.35331 0.35415 Eigenvalues --- 0.35419 0.35481 0.35491 0.35500 0.35616 Eigenvalues --- 0.35804 0.35882 0.35976 0.36538 0.36952 Eigenvalues --- 0.40246 0.40375 0.40988 0.42060 0.42444 Eigenvalues --- 0.43012 0.44377 0.45514 0.46064 0.46733 Eigenvalues --- 0.46914 0.46954 0.47576 0.47779 0.48105 Eigenvalues --- 0.48343 0.48898 0.49640 0.51420 0.52329 Eigenvalues --- 0.52867 0.54053 0.54684 0.56541 0.59624 Eigenvalues --- 0.62964 0.68220 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.44223042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77713177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.170150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976626 6.695419 2 9 0 -1.994687 10.815159 2.800204 3 9 0 2.387078 9.360051 -0.035988 4 8 0 1.081034 8.426375 4.479688 5 7 0 1.111799 11.204129 5.090491 6 7 0 2.122541 10.931635 5.940619 7 7 0 2.691091 12.623268 4.552746 8 7 0 -0.489728 7.380857 6.490455 9 7 0 3.765535 4.212360 11.970365 10 6 0 3.042675 11.807425 5.578789 11 6 0 1.467783 12.209662 4.272006 12 6 0 -0.110349 10.433928 5.116220 13 6 0 -0.055247 9.193679 4.184281 14 6 0 -1.352903 8.342859 4.379057 15 6 0 -1.366158 7.118960 3.456164 16 6 0 -1.476039 7.894203 5.808492 17 6 0 -2.183964 7.277353 8.050531 18 6 0 -0.864696 7.031782 7.769190 19 6 0 2.980424 4.692423 11.260086 20 6 0 0.122871 6.437168 8.679378 21 6 0 -0.115375 6.360299 10.059255 22 6 0 0.815475 5.786654 10.908689 23 6 0 2.015173 5.282118 10.387269 24 6 0 2.268677 5.360120 9.011573 25 6 0 1.328041 5.933129 8.170863 26 6 0 0.069024 9.646631 2.734900 27 6 0 1.185424 9.289387 1.978350 28 6 0 1.299991 9.719855 0.665844 29 6 0 0.336211 10.505677 0.054440 30 6 0 -0.782278 10.869049 0.796886 31 6 0 -0.894948 10.438599 2.108469 32 1 0 4.000109 11.862389 6.079598 33 1 0 0.813038 12.606194 3.508473 34 1 0 0.897913 7.979757 5.329477 35 1 0 -2.211506 8.977333 4.142489 36 1 0 -2.733959 7.070005 8.957327 37 1 0 -1.029253 6.766994 10.479616 38 1 0 0.623763 5.734158 11.974937 39 1 0 3.197051 4.969467 8.608821 40 1 0 1.518884 5.987217 7.104929 41 1 0 1.958328 8.675354 2.423473 42 1 0 0.459793 10.823377 -0.974719 43 1 0 -1.569050 11.481941 0.371095 44 1 0 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6.333863 9.519655 4.973066 5.919752 18 C 2.540638 6.346782 8.770158 4.068363 5.337644 19 C 8.183164 11.567594 12.236834 7.970187 9.162859 20 C 3.979676 7.629911 9.467179 4.744726 6.048307 21 C 4.695248 8.721893 10.824727 6.068908 7.046791 22 C 6.069246 9.946376 11.620027 6.954905 7.955392 23 C 6.759228 10.210635 11.198755 6.757106 7.996384 24 C 6.292590 9.301334 9.893018 5.599142 7.132018 25 C 4.977813 7.982400 8.956436 4.461173 6.108919 26 C 5.260877 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648089 3.654735 28 C 7.588176 4.075548 1.343050 4.033167 4.670759 29 C 7.835389 3.614981 2.350891 4.945814 5.143071 30 C 6.922488 2.342247 3.607710 4.796000 4.704769 31 C 5.602181 1.352672 4.066159 3.684594 3.674987 32 H 7.999000 6.912936 6.801761 4.784025 3.123134 33 H 6.771945 3.404816 5.057494 4.299531 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240284 35 H 2.843563 2.286119 6.225200 3.355306 4.111166 36 H 2.447720 7.244505 10.599482 6.036817 6.843483 37 H 4.419106 8.734590 11.356636 6.573127 7.301709 38 H 6.765909 10.809652 12.669597 7.977211 8.806495 39 H 7.118194 9.739932 9.729646 5.785973 7.456402 40 H 4.921999 7.361036 7.944964 3.610138 5.607125 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869088 4.502731 2.595567 5.990168 6.112026 43 H 7.364208 2.554670 4.507669 5.765411 5.434780 44 H 4.146790 2.310692 6.149888 3.359350 2.072127 45 H 3.494270 3.840552 6.765632 2.719229 2.043495 46 H 4.204410 4.648738 5.471391 2.622364 5.176812 47 H 3.462215 4.386497 6.569985 3.940044 5.954573 48 H 4.608840 3.468017 4.877591 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442329 6.430801 0.000000 9 N 9.176379 11.265829 7.627323 0.000000 10 C 1.320824 1.357195 5.736158 9.952878 0.000000 11 C 2.201438 1.321502 5.663102 11.335839 2.085608 12 C 2.431695 3.599830 3.369524 10.035422 3.470162 13 C 3.293626 4.409107 2.965390 10.001751 4.286425 14 C 4.606402 5.891176 2.475585 10.044272 5.723956 15 C 5.734111 6.925401 3.169171 10.357327 6.776803 16 C 4.710969 6.426969 1.304380 8.888124 5.982044 17 C 6.029219 8.036135 2.305425 7.756020 7.344986 18 C 5.241766 7.365722 1.377540 6.858430 6.547684 19 C 8.243813 10.390882 6.482207 1.162479 9.105178 20 C 5.630250 7.867191 2.461140 5.389747 6.854091 21 C 6.547408 8.799016 3.730685 4.829850 7.727809 22 C 7.270554 9.521304 4.875020 3.508335 8.343735 23 C 7.190359 9.401649 5.085704 2.591206 8.170487 24 C 6.363481 8.533047 4.248318 3.508902 7.345122 25 C 5.530848 7.727007 2.867746 4.831008 6.645763 26 C 4.018059 4.363504 4.421553 11.335313 4.647509 27 C 4.390301 4.473177 5.177617 11.501024 4.770017 28 C 5.474326 5.047076 6.526876 12.814196 5.615330 29 C 6.165996 5.501309 7.202011 13.905228 6.287919 30 C 5.907611 5.408148 6.683547 13.778271 6.194951 31 C 4.902417 4.858698 5.358712 12.559585 5.424176 32 H 2.100210 2.150289 6.357009 9.658111 1.081901 33 H 3.230214 2.148926 6.155775 12.279142 3.145715 34 H 3.253735 5.037956 1.905806 8.155854 4.394679 35 H 5.082964 6.123447 3.320573 10.941007 6.138305 36 H 6.899152 8.925818 3.349426 7.712844 8.199217 37 H 6.919576 9.124950 4.072017 5.633692 8.124325 38 H 8.103894 10.335502 5.833611 3.490935 9.145841 39 H 6.619768 8.676890 4.888211 3.492330 7.480815 40 H 5.115397 7.205893 2.520780 5.645355 6.206921 41 H 4.181875 4.544972 4.920268 10.692402 4.576210 42 H 7.113251 6.226650 8.275347 14.906666 7.112531 43 H 6.704497 6.077634 7.445160 14.691756 6.963766 44 H 3.259603 3.955542 4.080053 10.965143 4.116279 45 H 2.520744 4.186081 2.760400 9.208916 3.749354 46 H 5.634843 6.959457 2.985554 9.629297 6.662828 47 H 6.634148 7.914834 3.468626 10.540057 7.738671 48 H 6.076892 6.932249 4.175802 11.318456 6.976677 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379863 1.552341 0.000000 14 C 4.787473 2.541637 1.563887 0.000000 15 C 5.883203 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965561 2.518998 1.503243 2.479218 17 C 7.206953 4.782680 4.811614 3.912248 4.669272 18 C 6.669423 4.379713 4.263869 3.667461 4.342955 19 C 10.374499 8.959065 8.918723 8.913584 9.256461 20 C 7.386163 5.359532 5.275981 4.929740 5.473940 21 C 8.379361 6.405316 6.522805 6.142204 6.763198 22 C 9.258838 7.483782 7.588388 7.339764 7.878749 23 C 9.256724 7.670915 7.619974 7.537286 7.927648 24 C 8.367864 6.824739 6.587833 6.593388 6.867904 25 C 7.390229 5.626456 5.332683 5.231831 5.558174 26 C 3.299751 2.514497 1.523586 2.534748 2.994844 27 C 3.724057 3.582629 2.532698 3.619725 3.661319 28 C 4.385397 4.722797 3.806959 4.766751 4.653911 29 C 4.687418 5.081946 4.350881 5.121835 5.093097 30 C 4.351607 4.392888 3.848361 4.420316 4.634203 31 C 3.660609 3.108406 2.562015 3.123687 3.613631 32 H 3.130601 4.456956 5.211540 6.628247 7.627538 33 H 1.081162 2.855912 3.585512 4.860580 5.904352 34 H 4.397169 2.661771 1.921872 2.470083 3.062073 35 H 4.899172 2.735814 2.167488 1.093491 2.153882 36 H 8.125450 5.740506 5.870899 4.948538 5.668868 37 H 8.625095 6.561769 6.816798 6.309114 7.040332 38 H 10.098498 8.346781 8.551237 8.271029 8.857029 39 H 8.615031 7.279937 6.928056 7.069141 7.210622 40 H 6.837170 5.136400 4.614051 4.607232 4.787253 41 H 4.018588 3.823989 2.724626 3.859936 3.813269 42 H 5.519597 6.129948 5.434746 6.172662 6.057188 43 H 4.996903 5.073692 4.697673 5.095519 5.347375 44 H 2.718987 1.091202 2.188457 2.810164 4.221128 45 H 3.299626 1.091391 2.176350 2.732539 4.175759 46 H 6.068718 4.220177 2.783012 2.168404 1.092503 47 H 6.834479 4.707050 3.511151 2.170146 1.092913 48 H 5.862985 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227268 0.000000 21 C 4.719455 3.025727 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322717 5.203274 4.267236 1.428727 2.798542 24 C 5.541137 4.942206 3.762445 2.451167 2.423812 25 C 4.158061 3.762393 2.485252 3.716587 1.401812 26 C 3.860724 6.240622 5.749204 10.281013 6.755766 27 C 4.868256 7.229968 6.544738 10.512123 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983920 8.545612 12.897763 9.538754 30 C 5.869174 8.214643 7.958921 12.719559 9.088154 31 C 4.527891 6.852966 6.606897 11.479946 7.760429 32 H 6.768175 7.946690 7.060865 8.904247 7.157154 33 H 5.721261 7.616355 7.214054 11.287730 8.079077 34 H 2.423308 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261863 4.330361 9.796774 5.699572 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825932 2.737569 2.728297 4.581538 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183340 5.881611 4.632053 2.674488 3.407301 40 H 3.779802 4.033572 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050814 9.622183 13.915195 10.609144 43 H 6.515045 8.776697 8.662092 13.614897 9.866099 44 H 3.376751 5.133174 5.001413 9.872505 6.121790 45 H 2.554184 3.920940 3.532032 8.118871 4.475613 46 H 2.763856 4.791722 4.182511 8.565527 5.078149 47 H 2.689340 4.480404 4.393037 9.430217 5.579040 48 H 3.434342 5.703701 5.399228 10.233804 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029954 9.070140 9.021930 7.912602 6.702605 27 C 8.693254 9.599841 9.351823 8.128887 7.045000 28 C 10.076014 10.982745 10.710327 9.465560 8.406271 29 C 10.839023 11.845403 11.699223 10.509110 9.368471 30 C 10.323036 11.429440 11.446177 10.350734 9.120981 31 C 8.969687 10.100001 10.178243 9.135224 7.873600 32 H 7.940269 8.389073 8.111471 7.339879 6.831505 33 H 9.098676 10.063266 10.119538 9.214585 8.156771 34 H 5.101000 5.995340 5.840102 4.722216 3.528055 35 H 6.800791 8.069975 8.397422 7.540838 6.166309 36 H 2.928294 4.248916 5.272146 5.287060 4.290787 37 H 1.085024 2.132649 3.388497 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244082 9.036015 8.656749 7.381744 6.399183 42 H 11.916311 12.911641 12.736543 11.525852 10.407212 43 H 11.054630 12.213236 12.312928 11.263334 10.000942 44 H 7.088590 8.245683 8.555066 7.776965 6.541120 45 H 5.419233 6.517917 6.812262 6.091302 4.901680 46 H 6.433240 7.420236 7.299543 6.144485 4.914638 47 H 6.774081 7.930434 8.086467 7.124110 5.812656 48 H 7.825993 8.928262 8.927683 7.816092 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616940 5.600270 6.417930 7.181040 7.194789 33 H 3.148172 3.671670 4.080272 4.070611 3.593801 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762260 4.039803 4.996900 5.053597 4.100529 36 H 7.294814 8.306223 9.593912 10.024529 9.210569 37 H 8.335416 9.139956 10.509753 11.159146 10.518703 38 H 10.049551 10.624823 12.009940 12.843221 12.381150 39 H 8.134087 8.165262 9.447535 10.583546 10.567235 40 H 5.881374 6.107154 7.445960 8.457221 8.301749 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741667 3.991348 4.929892 4.986184 4.051230 45 H 3.459953 4.486550 5.711443 6.135349 5.431480 46 H 3.321370 3.651462 4.732500 5.438044 5.221057 47 H 4.004023 4.723064 5.635195 5.956288 5.402158 48 H 2.662845 3.187462 3.923782 4.232163 3.844614 31 32 33 34 35 31 C 0.000000 32 H 6.462091 0.000000 33 H 3.094462 4.161893 0.000000 34 H 4.431156 5.026045 4.972643 0.000000 35 H 2.829463 7.117590 4.766390 3.474562 0.000000 36 H 7.850876 8.751910 8.539355 5.213390 5.205144 37 H 9.141928 8.403433 9.278316 5.631048 6.814874 38 H 11.035644 9.149314 10.906041 7.019973 8.938914 39 H 9.429233 7.386084 9.487712 5.010188 8.078589 40 H 7.113790 6.459522 7.565949 2.740083 5.624291 41 H 3.368894 5.262443 4.235613 3.170676 4.520367 42 H 3.389605 7.960953 4.837585 6.929719 6.060489 43 H 2.135754 7.984189 4.096514 6.552614 4.572660 44 H 2.806494 5.154003 2.676832 3.641805 2.556947 45 H 4.104422 4.599072 3.786380 2.555043 3.024817 46 H 4.246080 7.405855 6.245143 2.639473 3.062180 47 H 4.424375 8.587222 6.821992 3.870945 2.512266 48 H 3.062527 7.870422 5.725303 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707946 2.456664 0.000000 39 H 6.301634 4.959095 4.305496 0.000000 40 H 4.763452 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801643 10.082765 7.316185 5.416199 42 H 11.087533 12.242275 13.914763 11.558767 9.475802 43 H 9.723455 11.167109 13.133720 11.532050 9.223440 44 H 6.023836 7.103617 9.055014 8.290360 6.096580 45 H 4.826080 5.525840 7.338601 6.660663 4.587172 46 H 5.803130 6.868289 8.444923 6.372300 4.036955 47 H 5.371110 6.958248 8.858608 7.544085 5.157599 48 H 6.700435 8.105740 9.917373 8.081575 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477588 5.986165 4.529484 0.000000 45 H 4.562590 7.194356 6.082834 1.772391 0.000000 46 H 3.490524 6.393207 6.056333 4.762125 4.404012 47 H 4.891513 6.870251 5.982053 4.903849 4.822665 48 H 3.550618 5.129058 4.541990 4.412032 4.736150 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594518754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000041 0.000005 -0.000010 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1505. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000054 0.000000570 0.000000292 2 9 0.000000311 0.000001046 0.000000654 3 9 -0.000000313 0.000000475 -0.000000050 4 8 -0.000000035 -0.000000075 -0.000000192 5 7 0.000000391 -0.000000220 0.000000439 6 7 0.000000781 -0.000000483 0.000000448 7 7 0.000001077 -0.000000599 0.000000695 8 7 -0.000000126 0.000000033 -0.000000094 9 7 -0.000000468 -0.000002035 -0.000001146 10 6 0.000000777 -0.000000536 0.000000086 11 6 0.000001007 0.000000030 0.000000508 12 6 0.000000432 0.000000065 0.000000359 13 6 -0.000000000 0.000000402 0.000000186 14 6 -0.000000160 0.000000479 0.000000050 15 6 -0.000000534 0.000000860 -0.000000088 16 6 -0.000000034 0.000000449 0.000000202 17 6 -0.000000075 0.000000218 0.000000040 18 6 -0.000000138 -0.000000110 -0.000000264 19 6 -0.000000377 -0.000001717 -0.000000923 20 6 -0.000000203 -0.000000562 -0.000000430 21 6 -0.000000101 -0.000000702 -0.000000339 22 6 -0.000000194 -0.000001125 -0.000000551 23 6 -0.000000285 -0.000001354 -0.000000724 24 6 -0.000000435 -0.000001088 -0.000000758 25 6 -0.000000444 -0.000000699 -0.000000595 26 6 -0.000000002 0.000000535 0.000000306 27 6 -0.000000073 0.000000390 0.000000015 28 6 -0.000000275 0.000000701 0.000000082 29 6 0.000000002 0.000000945 0.000000387 30 6 0.000000195 0.000001102 0.000000510 31 6 0.000000084 0.000000990 0.000000433 32 1 0.000000804 -0.000001042 0.000000235 33 1 0.000000759 0.000000275 0.000000614 34 1 -0.000000197 -0.000000137 -0.000000061 35 1 -0.000000042 0.000000909 0.000000320 36 1 -0.000000051 0.000000116 0.000000012 37 1 0.000000034 -0.000000609 -0.000000178 38 1 -0.000000085 -0.000001277 -0.000000535 39 1 -0.000000566 -0.000001278 -0.000000939 40 1 -0.000000453 -0.000000585 -0.000000561 41 1 -0.000000246 0.000000134 -0.000000109 42 1 -0.000000063 0.000001132 0.000000436 43 1 0.000000246 0.000001398 0.000000723 44 1 0.000000600 0.000000487 0.000000581 45 1 0.000000454 -0.000000012 0.000000372 46 1 -0.000000676 0.000000542 -0.000000281 47 1 -0.000000680 0.000000988 -0.000000109 48 1 -0.000000569 0.000000978 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000051 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= -2.77D-11 DEPred=-2.17D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00301 0.00322 0.00417 0.00595 Eigenvalues --- 0.00801 0.00958 0.01125 0.01387 0.01633 Eigenvalues --- 0.01806 0.01916 0.02043 0.02075 0.02079 Eigenvalues --- 0.02139 0.02149 0.02180 0.02188 0.02192 Eigenvalues --- 0.02198 0.02211 0.02220 0.02228 0.02237 Eigenvalues --- 0.02245 0.02261 0.02271 0.02295 0.02420 Eigenvalues --- 0.02498 0.02513 0.03258 0.04633 0.04679 Eigenvalues --- 0.04921 0.05171 0.05468 0.05556 0.05592 Eigenvalues --- 0.05788 0.05947 0.06718 0.06907 0.07282 Eigenvalues --- 0.07451 0.08569 0.08602 0.09770 0.12726 Eigenvalues --- 0.15075 0.15572 0.15758 0.15840 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16021 0.16072 0.16164 0.16850 0.18258 Eigenvalues --- 0.18972 0.19420 0.20807 0.22010 0.22108 Eigenvalues --- 0.22365 0.22918 0.23279 0.23402 0.23951 Eigenvalues --- 0.24410 0.24692 0.24850 0.24912 0.25038 Eigenvalues --- 0.25128 0.25258 0.25813 0.25998 0.27392 Eigenvalues --- 0.27754 0.29512 0.29823 0.30869 0.31513 Eigenvalues --- 0.32897 0.33802 0.34456 0.34512 0.34556 Eigenvalues --- 0.34669 0.34741 0.34816 0.35331 0.35417 Eigenvalues --- 0.35419 0.35480 0.35491 0.35500 0.35627 Eigenvalues --- 0.35804 0.35905 0.35980 0.36533 0.36940 Eigenvalues --- 0.40253 0.40367 0.40980 0.42065 0.42440 Eigenvalues --- 0.42993 0.44381 0.45513 0.45929 0.46726 Eigenvalues --- 0.46864 0.46954 0.47577 0.47779 0.48105 Eigenvalues --- 0.48377 0.48960 0.49611 0.51335 0.52331 Eigenvalues --- 0.52838 0.54050 0.54650 0.56556 0.59612 Eigenvalues --- 0.63004 0.68204 1.26366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.36987034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74707978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 -0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 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2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000034 0.000004 NO Predicted change in Energy=-2.237921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976631 6.695426 2 9 0 -1.994689 10.815163 2.800200 3 9 0 2.387066 9.360029 -0.035993 4 8 0 1.081031 8.426384 4.479691 5 7 0 1.111807 11.204133 5.090488 6 7 0 2.122532 10.931646 5.940637 7 7 0 2.691124 12.623241 4.552734 8 7 0 -0.489727 7.380872 6.490463 9 7 0 3.765541 4.212356 11.970359 10 6 0 3.042682 11.807418 5.578802 11 6 0 1.467816 12.209642 4.271984 12 6 0 -0.110348 10.433942 5.116214 13 6 0 -0.055250 9.193687 4.184282 14 6 0 -1.352906 8.342871 4.379064 15 6 0 -1.366167 7.118970 3.456174 16 6 0 -1.476040 7.894217 5.808501 17 6 0 -2.183966 7.277354 8.050535 18 6 0 -0.864697 7.031788 7.769195 19 6 0 2.980429 4.692421 11.260082 20 6 0 0.122871 6.437170 8.679381 21 6 0 -0.115400 6.360243 10.059251 22 6 0 0.815452 5.786597 10.908681 23 6 0 2.015176 5.282118 10.387267 24 6 0 2.268704 5.360178 9.011579 25 6 0 1.328066 5.933187 8.170872 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289380 1.978348 28 6 0 1.299982 9.719840 0.665839 29 6 0 0.336203 10.505660 0.054433 30 6 0 -0.782285 10.869039 0.796879 31 6 0 -0.894952 10.438598 2.108464 32 1 0 4.000108 11.862383 6.079626 33 1 0 0.813087 12.606163 3.508431 34 1 0 0.897909 7.979770 5.329482 35 1 0 -2.211509 8.977347 4.142498 36 1 0 -2.733962 7.070002 8.957329 37 1 0 -1.029300 6.766890 10.479610 38 1 0 0.623719 5.734054 11.974924 39 1 0 3.197098 4.969569 8.608831 40 1 0 1.518929 5.987318 7.104943 41 1 0 1.958321 8.675348 2.423473 42 1 0 0.459782 10.823354 -0.974729 43 1 0 -1.569056 11.481930 0.371085 44 1 0 -0.941545 11.084417 4.839239 45 1 0 -0.251311 10.109649 6.148734 46 1 0 -0.485295 6.498884 3.638162 47 1 0 -2.260643 6.517206 3.635765 48 1 0 -1.365693 7.427316 2.407834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595338 2.844276 0.000000 6 N 5.931241 5.179520 6.185473 3.081465 1.348543 7 N 7.626800 5.319527 5.638920 4.495703 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375176 9 N 9.342805 12.683419 13.135875 9.004151 10.161686 10 C 7.211650 5.837835 6.159990 4.060482 2.081029 11 C 6.590659 4.012439 5.246331 3.808646 1.344522 12 C 4.083922 3.009982 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002819 5.874924 2.437447 3.842883 15 C 3.712543 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225020 7.157534 2.930451 4.262398 17 C 1.713046 6.333872 9.519654 4.973068 5.919763 18 C 2.540638 6.346788 8.770155 4.068364 5.337649 19 C 8.183165 11.567600 12.236828 7.970188 9.162861 20 C 3.979676 7.629918 9.467176 4.744727 6.048312 21 C 4.695247 8.721918 10.824740 6.068927 7.046837 22 C 6.069245 9.946398 11.620038 6.954921 7.955432 23 C 6.759229 10.210641 11.198750 6.757107 7.996387 24 C 6.292592 9.301323 9.892996 5.599124 7.131982 25 C 4.977816 7.982387 8.956414 4.461151 6.108879 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670766 29 C 7.835391 3.614981 2.350891 4.945814 5.143081 30 C 6.922492 2.342247 3.607710 4.796000 4.704779 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998994 6.912952 6.801799 4.784025 3.123134 33 H 6.771972 3.404833 5.057444 4.299499 2.134907 34 H 4.096822 4.775337 5.736813 0.977314 3.240275 35 H 2.843564 2.286119 6.225201 3.355306 4.111167 36 H 2.447718 7.244515 10.599481 6.036819 6.843496 37 H 4.419104 8.734633 11.356664 6.573160 7.301787 38 H 6.765907 10.809685 12.669618 7.977236 8.806557 39 H 7.118196 9.739908 9.729608 5.785940 7.456337 40 H 4.922004 7.361006 7.944923 3.610089 5.607043 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112036 43 H 7.364214 2.554670 4.507669 5.765411 5.434792 44 H 4.146814 2.310691 6.149883 3.359350 2.072128 45 H 3.494278 3.840547 6.765635 2.719232 2.043495 46 H 4.204404 4.648732 5.471382 2.622365 5.176808 47 H 3.462203 4.386494 6.569980 3.940045 5.954571 48 H 4.608834 3.468010 4.877588 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442320 6.430788 0.000000 9 N 9.176376 11.265812 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952863 0.000000 11 C 2.201438 1.321502 5.663094 11.335832 2.085608 12 C 2.431694 3.599831 3.369529 10.035435 3.470162 13 C 3.293633 4.409100 2.965391 10.001755 4.286427 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734116 6.925392 3.169172 10.357325 6.776802 16 C 4.710961 6.426964 1.304380 8.888125 5.982035 17 C 6.029216 8.036144 2.305425 7.756021 7.344984 18 C 5.241761 7.365720 1.377540 6.858431 6.547677 19 C 8.243810 10.390867 6.482208 1.162479 9.105163 20 C 5.630246 7.867185 2.461140 5.389747 6.854082 21 C 6.547446 8.799059 3.730690 4.829850 7.727847 22 C 7.270588 9.521340 4.875024 3.508335 8.343767 23 C 7.190356 9.401637 5.085704 2.591206 8.170474 24 C 6.363435 8.532984 4.248314 3.508902 7.345060 25 C 5.530797 7.726944 2.867741 4.831009 6.645699 26 C 4.018077 4.363504 4.421553 11.335315 4.647522 27 C 4.390326 4.473170 5.177615 11.501022 4.770034 28 C 5.474355 5.047075 6.526874 12.814193 5.615354 29 C 6.166023 5.501320 7.202010 13.905227 6.287946 30 C 5.907633 5.408164 6.683547 13.778273 6.194975 31 C 4.902434 4.858710 5.358713 12.559588 5.424194 32 H 2.100209 2.150289 6.356992 9.658088 1.081901 33 H 3.230214 2.148926 6.155770 12.279137 3.145715 34 H 3.253734 5.037934 1.905804 8.155855 4.394667 35 H 5.082962 6.123450 3.320573 10.941009 6.138306 36 H 6.899150 8.925832 3.349427 7.712848 8.199218 37 H 6.919646 9.125034 4.072027 5.633691 8.124399 38 H 8.103951 10.335568 5.833616 3.490935 9.145901 39 H 6.619692 8.676787 4.888205 3.492330 7.480715 40 H 5.115303 7.205781 2.520769 5.645355 6.206810 41 H 4.181900 4.544955 4.920265 10.692398 4.576222 42 H 7.113280 6.226662 8.275345 14.906664 7.112561 43 H 6.704517 6.077656 7.445160 14.691759 6.963791 44 H 3.259600 3.955547 4.080064 10.965161 4.116279 45 H 2.520737 4.186082 2.760406 9.208935 3.749351 46 H 5.634850 6.959441 2.985556 9.629294 6.662825 47 H 6.634150 7.914827 3.468626 10.540052 7.738669 48 H 6.076903 6.932243 4.175804 11.318455 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206970 4.782696 4.811619 3.912248 4.669265 18 C 6.669428 4.379726 4.263873 3.667461 4.342951 19 C 10.374494 8.959078 8.918727 8.913584 9.256458 20 C 7.386166 5.359546 5.275986 4.929740 5.473936 21 C 8.379409 6.405362 6.522828 6.142211 6.763188 22 C 9.258879 7.483823 7.588408 7.339769 7.878740 23 C 9.256721 7.670929 7.619978 7.537287 7.927645 24 C 8.367816 6.824723 6.587818 6.593384 6.867908 25 C 7.390179 5.626434 5.332666 5.231825 5.558179 26 C 3.299741 2.514497 1.523586 2.534747 2.994840 27 C 3.724037 3.582629 2.532698 3.619724 3.661315 28 C 4.385381 4.722797 3.806959 4.766750 4.653907 29 C 4.687413 5.081946 4.350881 5.121834 5.093091 30 C 4.351611 4.392888 3.848361 4.420315 4.634197 31 C 3.660613 3.108405 2.562015 3.123686 3.613626 32 H 3.130601 4.456956 5.211544 6.628245 7.627541 33 H 1.081162 2.855914 3.585495 4.860575 5.904335 34 H 4.397148 2.661771 1.921872 2.470082 3.062075 35 H 4.899176 2.735812 2.167488 1.093491 2.153882 36 H 8.125472 5.740524 5.870904 4.948537 5.668859 37 H 8.625181 6.561841 6.816837 6.309127 7.040319 38 H 10.098565 8.346838 8.551267 8.271037 8.857017 39 H 8.614947 7.279900 6.928028 7.069132 7.210630 40 H 6.837074 5.136346 4.614012 4.607220 4.787268 41 H 4.018560 3.823989 2.724626 3.859935 3.813267 42 H 5.519594 6.129949 5.434746 6.172660 6.057182 43 H 4.996916 5.073692 4.697673 5.095518 5.347369 44 H 2.718995 1.091202 2.188458 2.810169 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860724 6.240626 5.749206 10.281015 6.755769 27 C 4.868254 7.229969 6.544738 10.512121 7.359888 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573671 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214648 7.958924 12.719561 9.088157 31 C 4.527892 6.852972 6.606901 11.479949 7.760434 32 H 6.768164 7.946681 7.060851 8.904225 7.157138 33 H 5.721264 7.616380 7.214065 11.287727 8.079084 34 H 2.423306 4.170788 3.155574 7.093347 3.768570 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939257 37 H 4.825940 2.737559 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183335 5.881617 4.632053 2.674489 3.407301 40 H 3.779796 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125781 6.264779 9.746490 6.893090 42 H 7.638026 10.050816 9.622184 13.915193 10.609144 43 H 6.515046 8.776703 8.662096 13.614900 9.866103 44 H 3.376763 5.133201 5.001434 9.872523 6.121811 45 H 2.554184 3.920956 3.532048 8.118890 4.475632 46 H 2.763855 4.791715 4.182507 8.565524 5.078145 47 H 2.689339 4.480391 4.393029 9.430211 5.579033 48 H 3.434342 5.703695 5.399225 10.233803 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029975 9.070158 9.021932 7.912586 6.702587 27 C 8.693271 9.599855 9.351822 8.128867 7.044979 28 C 10.076030 10.982759 10.710324 9.465540 8.406251 29 C 10.839041 11.845419 11.699223 10.509092 9.368452 30 C 10.323057 11.429459 11.446179 10.350719 9.120964 31 C 8.969709 10.100021 10.178247 9.135210 7.873584 32 H 7.940300 8.389100 8.111450 7.339808 6.831433 33 H 9.098728 10.063310 10.119538 9.214541 8.156725 34 H 5.101017 5.995354 5.840103 4.722201 3.528035 35 H 6.800799 8.069982 8.397424 7.540833 6.166303 36 H 2.928286 4.248911 5.272150 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244096 9.036027 8.656746 7.381722 6.399160 42 H 11.916329 12.911656 12.736542 11.525833 10.407192 43 H 11.054653 12.213256 12.312932 11.263320 10.000927 44 H 7.088643 8.245730 8.555086 7.776955 6.541107 45 H 5.419286 6.517965 6.812282 6.091292 4.901664 46 H 6.433228 7.420225 7.299540 6.144490 4.914646 47 H 6.774059 7.930414 8.086461 7.124119 5.812668 48 H 7.825986 8.928256 8.927682 7.816095 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616958 5.600296 6.417964 7.181076 7.194819 33 H 3.148145 3.671626 4.080227 4.070581 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294818 8.306224 9.593913 10.024531 9.210574 37 H 8.335452 9.139988 10.509784 11.159180 10.518741 38 H 10.049578 10.624847 12.009964 12.843247 12.381179 39 H 8.134056 8.165227 9.447500 10.583513 10.567205 40 H 5.881335 6.107112 7.445920 8.457183 8.301714 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431478 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635190 5.956283 5.402154 48 H 2.662842 3.187460 3.923778 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462113 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026036 4.972619 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850882 8.751903 8.539387 5.213391 5.205143 37 H 9.141967 8.403502 9.278407 5.631077 6.814890 38 H 11.035675 9.149369 10.906111 7.019994 8.938924 39 H 9.429206 7.385973 9.487632 5.010161 8.078579 40 H 7.113755 6.459405 7.565859 2.740035 5.624279 41 H 3.368894 5.262465 4.235564 3.170676 4.520368 42 H 3.389605 7.960992 4.837556 6.929718 6.060491 43 H 2.135754 7.984220 4.096516 6.552613 4.572662 44 H 2.806490 5.154001 2.676845 3.641808 2.556951 45 H 4.104420 4.599067 3.786387 2.555047 3.024808 46 H 4.246073 7.405856 6.245116 2.639477 3.062180 47 H 4.424372 8.587221 6.821981 3.870946 2.512267 48 H 3.062521 7.870432 5.725282 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305448 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763467 4.299951 4.958050 2.472599 0.000000 41 H 8.202800 8.801671 10.082786 7.316147 5.416154 42 H 11.087535 12.242309 13.914789 11.558733 9.475765 43 H 9.723461 11.167148 13.133751 11.532022 9.223408 44 H 6.023865 7.103697 9.055077 8.290329 6.096537 45 H 4.826098 5.525919 7.338665 6.660633 4.587123 46 H 5.803121 6.868272 8.444908 6.372312 4.036976 47 H 5.371095 6.958215 8.858580 7.544104 5.157629 48 H 6.700427 8.105732 9.917364 8.081581 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562594 7.194355 6.082831 1.772392 0.000000 46 H 3.490518 6.393198 6.056326 4.762128 4.404014 47 H 4.891511 6.870245 5.982049 4.903854 4.822663 48 H 3.550619 5.129051 4.541982 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593674388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000042 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3104 757. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000609 0.000000198 2 9 0.000000335 0.000001073 0.000000622 3 9 -0.000000327 0.000000498 -0.000000057 4 8 -0.000000110 0.000000046 -0.000000204 5 7 0.000000703 0.000000035 0.000000225 6 7 0.000000749 -0.000000579 0.000000449 7 7 0.000000667 -0.000000420 0.000000350 8 7 -0.000000305 0.000000013 -0.000000095 9 7 -0.000000447 -0.000002040 -0.000001117 10 6 0.000000825 -0.000000866 0.000000400 11 6 0.000000808 0.000000036 0.000000613 12 6 0.000000487 0.000000056 0.000000354 13 6 0.000000114 0.000000414 0.000000145 14 6 -0.000000152 0.000000617 0.000000170 15 6 -0.000000546 0.000000752 -0.000000063 16 6 -0.000000147 0.000000349 -0.000000041 17 6 0.000000017 0.000000173 -0.000000076 18 6 -0.000000119 -0.000000200 0.000000013 19 6 -0.000000350 -0.000001753 -0.000000919 20 6 -0.000000229 -0.000000478 -0.000000326 21 6 -0.000000094 -0.000000729 -0.000000464 22 6 -0.000000074 -0.000001108 -0.000000569 23 6 -0.000000425 -0.000001266 -0.000000759 24 6 -0.000000503 -0.000001144 -0.000000806 25 6 -0.000000367 -0.000000763 -0.000000503 26 6 0.000000039 0.000000562 0.000000202 27 6 -0.000000111 0.000000415 0.000000021 28 6 -0.000000167 0.000000590 0.000000196 29 6 -0.000000018 0.000001009 0.000000337 30 6 0.000000124 0.000001131 0.000000538 31 6 0.000000082 0.000000938 0.000000460 32 1 0.000000952 -0.000001026 0.000000267 33 1 0.000000882 0.000000199 0.000000780 34 1 -0.000000180 -0.000000167 -0.000000026 35 1 0.000000002 0.000000893 0.000000335 36 1 0.000000011 0.000000134 0.000000060 37 1 0.000000056 -0.000000544 -0.000000186 38 1 -0.000000048 -0.000001248 -0.000000531 39 1 -0.000000596 -0.000001300 -0.000000901 40 1 -0.000000493 -0.000000613 -0.000000586 41 1 -0.000000278 0.000000161 -0.000000137 42 1 -0.000000045 0.000001138 0.000000399 43 1 0.000000242 0.000001403 0.000000727 44 1 0.000000562 0.000000423 0.000000563 45 1 0.000000475 0.000000070 0.000000377 46 1 -0.000000691 0.000000544 -0.000000296 47 1 -0.000000695 0.000000966 -0.000000121 48 1 -0.000000575 0.000000995 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000599 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 0.000000046 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= 0.00D+00 DEPred=-2.24D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00294 0.00322 0.00414 0.00585 Eigenvalues --- 0.00807 0.00961 0.01138 0.01383 0.01634 Eigenvalues --- 0.01806 0.01917 0.02045 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02188 0.02192 Eigenvalues --- 0.02198 0.02211 0.02220 0.02227 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02295 0.02420 Eigenvalues --- 0.02497 0.02517 0.03260 0.04636 0.04679 Eigenvalues --- 0.04951 0.05175 0.05468 0.05554 0.05593 Eigenvalues --- 0.05822 0.05953 0.06720 0.06905 0.07289 Eigenvalues --- 0.07448 0.08580 0.08603 0.09784 0.12724 Eigenvalues --- 0.15026 0.15572 0.15766 0.15854 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16020 0.16074 0.16162 0.16827 0.18308 Eigenvalues --- 0.18980 0.19412 0.20794 0.22020 0.22179 Eigenvalues --- 0.22394 0.22922 0.23276 0.23409 0.23947 Eigenvalues --- 0.24405 0.24691 0.24837 0.24914 0.25034 Eigenvalues --- 0.25120 0.25258 0.25809 0.26028 0.27344 Eigenvalues --- 0.27749 0.29511 0.29813 0.30845 0.31508 Eigenvalues --- 0.32879 0.33784 0.34459 0.34511 0.34558 Eigenvalues --- 0.34685 0.34739 0.34818 0.35332 0.35417 Eigenvalues --- 0.35419 0.35478 0.35491 0.35497 0.35626 Eigenvalues --- 0.35804 0.35896 0.35978 0.36533 0.36939 Eigenvalues --- 0.40262 0.40369 0.40994 0.42071 0.42442 Eigenvalues --- 0.42997 0.44397 0.45513 0.46017 0.46728 Eigenvalues --- 0.46888 0.46954 0.47575 0.47777 0.48106 Eigenvalues --- 0.48376 0.48923 0.49636 0.51388 0.52316 Eigenvalues --- 0.52848 0.54065 0.54623 0.56541 0.59624 Eigenvalues --- 0.62967 0.68231 1.26383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.64417184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77632625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D12 -3.10851 0.00000 0.00000 -0.00000 -0.00000 -3.10851 D13 0.04392 0.00000 0.00000 -0.00000 -0.00000 0.04391 D14 -1.56073 0.00000 0.00000 0.00001 0.00001 -1.56072 D15 2.57688 0.00000 0.00000 0.00001 0.00001 2.57690 D16 0.53676 0.00000 0.00000 0.00001 0.00001 0.53678 D17 1.54087 0.00000 0.00000 0.00002 0.00002 1.54089 D18 -0.60470 0.00000 0.00000 0.00002 0.00002 -0.60468 D19 -2.64482 0.00000 0.00000 0.00002 0.00002 -2.64481 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D23 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13490 D24 0.00255 -0.00000 0.00000 -0.00000 -0.00000 0.00255 D25 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D26 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D27 -3.12468 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01364 0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 D30 0.92757 0.00000 0.00000 0.00001 0.00001 0.92758 D31 3.04372 0.00000 0.00000 0.00001 0.00001 3.04373 D32 -1.12588 0.00000 0.00000 0.00001 0.00001 -1.12588 D33 3.05589 0.00000 0.00000 0.00001 0.00001 3.05590 D34 -1.11114 0.00000 0.00000 0.00001 0.00001 -1.11113 D35 1.00244 0.00000 0.00000 0.00001 0.00001 1.00245 D36 -1.13896 0.00000 0.00000 0.00001 0.00001 -1.13895 D37 0.97719 -0.00000 0.00000 0.00001 0.00001 0.97720 D38 3.09077 0.00000 0.00000 0.00001 0.00001 3.09078 D39 -1.05430 -0.00000 0.00000 0.00000 0.00000 -1.05430 D40 1.07400 0.00000 0.00000 0.00000 0.00000 1.07400 D41 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D42 3.11854 0.00000 0.00000 0.00000 0.00000 3.11854 D43 -1.03635 0.00000 0.00000 0.00000 0.00000 -1.03634 D44 1.02803 0.00000 0.00000 0.00000 0.00000 1.02804 D45 1.01235 0.00000 0.00000 0.00000 0.00000 1.01236 D46 3.14065 0.00000 0.00000 0.00000 0.00000 3.14066 D47 -1.07815 0.00000 0.00000 0.00000 0.00000 -1.07815 D48 -0.01188 -0.00000 0.00000 -0.00000 -0.00000 -0.01189 D49 -3.13819 0.00000 0.00000 -0.00000 -0.00000 -3.13819 D50 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 D51 -1.05697 0.00000 0.00000 -0.00000 -0.00000 -1.05697 D52 -2.11150 -0.00000 0.00000 -0.00000 -0.00000 -2.11151 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00730 -0.00000 0.00000 0.00000 0.00000 1.00730 D55 3.10228 0.00000 0.00000 0.00000 0.00000 3.10228 D56 -1.09027 0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13037 -0.00000 0.00000 0.00000 0.00000 -1.13037 D58 0.96461 0.00000 0.00000 0.00000 0.00000 0.96461 D59 3.05524 -0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08698 -0.00000 0.00000 0.00000 0.00000 3.08698 D61 -1.10123 0.00000 0.00000 0.00000 0.00000 -1.10123 D62 0.98941 -0.00000 0.00000 0.00000 0.00000 0.98941 D63 2.36324 -0.00000 0.00000 -0.00001 -0.00001 2.36323 D64 -0.80571 -0.00000 0.00000 -0.00000 -0.00000 -0.80572 D65 -1.77096 -0.00000 0.00000 -0.00001 -0.00001 -1.77097 D66 1.34328 0.00000 0.00000 -0.00000 -0.00000 1.34327 D67 0.30251 -0.00000 0.00000 -0.00001 -0.00001 0.30250 D68 -2.86644 0.00000 0.00000 -0.00000 -0.00000 -2.86645 D69 -0.01275 0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D71 3.10470 0.00000 0.00000 -0.00000 -0.00000 3.10470 D72 -0.02205 -0.00000 0.00000 -0.00000 -0.00000 -0.02205 D73 2.87563 -0.00000 0.00000 -0.00004 -0.00004 2.87559 D74 -0.26704 -0.00000 0.00000 -0.00004 -0.00004 -0.26707 D75 -0.28157 -0.00000 0.00000 -0.00004 -0.00004 -0.28161 D76 2.85895 -0.00000 0.00000 -0.00004 -0.00004 2.85892 D77 3.13078 0.00000 0.00000 -0.00000 -0.00000 3.13078 D78 -0.02904 -0.00000 0.00000 -0.00000 -0.00000 -0.02905 D79 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D80 3.11361 -0.00000 0.00000 -0.00000 -0.00000 3.11361 D81 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D82 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D83 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D84 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11741 0.00000 0.00000 0.00000 0.00000 -3.11741 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13301 0.00000 0.00000 -0.00000 -0.00000 -3.13301 D99 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-1.381207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976629 6.695422 2 9 0 -1.994688 10.815158 2.800202 3 9 0 2.387077 9.360047 -0.035988 4 8 0 1.081034 8.426378 4.479689 5 7 0 1.111800 11.204132 5.090490 6 7 0 2.122537 10.931641 5.940624 7 7 0 2.691097 12.623264 4.552742 8 7 0 -0.489727 7.380861 6.490458 9 7 0 3.765535 4.212354 11.970363 10 6 0 3.042675 11.807427 5.578792 11 6 0 1.467789 12.209659 4.271999 12 6 0 -0.110349 10.433932 5.116218 13 6 0 -0.055247 9.193681 4.184281 14 6 0 -1.352903 8.342862 4.379059 15 6 0 -1.366159 7.118962 3.456167 16 6 0 -1.476039 7.894206 5.808494 17 6 0 -2.183964 7.277356 8.050533 18 6 0 -0.864696 7.031784 7.769192 19 6 0 2.980424 4.692419 11.260085 20 6 0 0.122872 6.437168 8.679379 21 6 0 -0.115380 6.360288 10.059255 22 6 0 0.815471 5.786642 10.908687 23 6 0 2.015173 5.282116 10.387268 24 6 0 2.268681 5.360129 9.011574 25 6 0 1.328046 5.933139 8.170865 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185423 9.289386 1.978350 28 6 0 1.299990 9.719852 0.665843 29 6 0 0.336210 10.505672 0.054438 30 6 0 -0.782280 10.869045 0.796884 31 6 0 -0.894949 10.438598 2.108467 32 1 0 4.000106 11.862393 6.079605 33 1 0 0.813048 12.606186 3.508460 34 1 0 0.897912 7.979761 5.329479 35 1 0 -2.211506 8.977336 4.142491 36 1 0 -2.733958 7.070007 8.957328 37 1 0 -1.029261 6.766974 10.479616 38 1 0 0.623755 5.734136 11.974934 39 1 0 3.197059 4.969484 8.608823 40 1 0 1.518892 5.987236 7.104932 41 1 0 1.958328 8.675354 2.423474 42 1 0 0.459791 10.823371 -0.974721 43 1 0 -1.569052 11.481936 0.371091 44 1 0 -0.941552 11.084402 4.839248 45 1 0 -0.251307 10.109635 6.148738 46 1 0 -0.485286 6.498877 3.638157 47 1 0 -2.260635 6.517197 3.635753 48 1 0 -1.365682 7.427310 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441388 3.879045 5.595333 2.844282 0.000000 6 N 5.931243 5.179514 6.185449 3.081461 1.348543 7 N 7.626790 5.319513 5.638923 4.495719 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375180 9 N 9.342804 12.683416 13.135881 9.004151 10.161689 10 C 7.211649 5.837824 6.159970 4.060487 2.081029 11 C 6.590645 4.012427 5.246345 3.808665 1.344522 12 C 4.083911 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874926 2.437447 3.842884 15 C 3.712549 3.806206 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333865 9.519655 4.973066 5.919754 18 C 2.540638 6.346783 8.770157 4.068363 5.337646 19 C 8.183164 11.567597 12.236833 7.970188 9.162863 20 C 3.979676 7.629913 9.467179 4.744726 6.048309 21 C 4.695248 8.721899 10.824730 6.068911 7.046802 22 C 6.069246 9.946381 11.620030 6.954908 7.955403 23 C 6.759228 10.210637 11.198755 6.757107 7.996388 24 C 6.292591 9.301333 9.893014 5.599139 7.132015 25 C 4.977814 7.982399 8.956432 4.461169 6.108914 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670761 29 C 7.835390 3.614981 2.350891 4.945814 5.143073 30 C 6.922489 2.342247 3.607710 4.796000 4.704772 31 C 5.602181 1.352672 4.066159 3.684594 3.674989 32 H 7.998998 6.912940 6.801770 4.784027 3.123134 33 H 6.771950 3.404820 5.057480 4.299523 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240282 35 H 2.843563 2.286119 6.225200 3.355306 4.111166 36 H 2.447720 7.244507 10.599482 6.036817 6.843485 37 H 4.419106 8.734600 11.356642 6.573134 7.301725 38 H 6.765909 10.809660 12.669601 7.977216 8.806510 39 H 7.118194 9.739929 9.729639 5.785967 7.456394 40 H 4.922000 7.361031 7.944957 3.610129 5.607112 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112028 43 H 7.364209 2.554670 4.507669 5.765411 5.434783 44 H 4.146794 2.310692 6.149886 3.359350 2.072128 45 H 3.494271 3.840551 6.765633 2.719230 2.043495 46 H 4.204410 4.648736 5.471390 2.622364 5.176812 47 H 3.462213 4.386496 6.569985 3.940044 5.954572 48 H 4.608839 3.468014 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442328 6.430799 0.000000 9 N 9.176384 11.265831 7.627323 0.000000 10 C 1.320824 1.357194 5.736156 9.952881 0.000000 11 C 2.201438 1.321502 5.663101 11.335843 2.085608 12 C 2.431695 3.599830 3.369526 10.035428 3.470162 13 C 3.293629 4.409105 2.965390 10.001753 4.286426 14 C 4.606403 5.891175 2.475586 10.044272 5.723956 15 C 5.734113 6.925398 3.169171 10.357326 6.776803 16 C 4.710967 6.426968 1.304380 8.888125 5.982042 17 C 6.029218 8.036137 2.305425 7.756020 7.344984 18 C 5.241765 7.365722 1.377540 6.858430 6.547683 19 C 8.243818 10.390884 6.482207 1.162479 9.105180 20 C 5.630251 7.867191 2.461140 5.389747 6.854091 21 C 6.547417 8.799026 3.730686 4.829850 7.727818 22 C 7.270564 9.521314 4.875021 3.508335 8.343745 23 C 7.190362 9.401650 5.085704 2.591206 8.170489 24 C 6.363476 8.533038 4.248317 3.508902 7.345114 25 C 5.530842 7.726997 2.867745 4.831009 6.645754 26 C 4.018064 4.363504 4.421553 11.335315 4.647512 27 C 4.390307 4.473174 5.177617 11.501024 4.770021 28 C 5.474334 5.047074 6.526876 12.814196 5.615335 29 C 6.166003 5.501311 7.202011 13.905229 6.287925 30 C 5.907617 5.408151 6.683547 13.778273 6.194956 31 C 4.902422 4.858700 5.358713 12.559587 5.424180 32 H 2.100209 2.150289 6.357006 9.658113 1.081901 33 H 3.230214 2.148926 6.155774 12.279145 3.145715 34 H 3.253736 5.037951 1.905806 8.155855 4.394678 35 H 5.082964 6.123447 3.320573 10.941008 6.138305 36 H 6.899150 8.925820 3.349426 7.712844 8.199216 37 H 6.919591 9.124968 4.072019 5.633692 8.124340 38 H 8.103907 10.335518 5.833612 3.490935 9.145856 39 H 6.619758 8.676874 4.888210 3.492330 7.480801 40 H 5.115383 7.205873 2.520778 5.645355 6.206903 41 H 4.181882 4.544967 4.920268 10.692402 4.576213 42 H 7.113258 6.226651 8.275347 14.906667 7.112538 43 H 6.704502 6.077639 7.445160 14.691758 6.963772 44 H 3.259602 3.955543 4.080056 10.965150 4.116279 45 H 2.520743 4.186081 2.760403 9.208923 3.749354 46 H 5.634846 6.959453 2.985554 9.629295 6.662828 47 H 6.634149 7.914832 3.468626 10.540054 7.738671 48 H 6.076895 6.932247 4.175802 11.318455 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379860 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883200 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206957 4.782683 4.811615 3.912248 4.669271 18 C 6.669424 4.379716 4.263870 3.667461 4.342954 19 C 10.374502 8.959071 8.918725 8.913584 9.256459 20 C 7.386166 5.359536 5.275983 4.929740 5.473939 21 C 8.379373 6.405327 6.522810 6.142206 6.763195 22 C 9.258849 7.483792 7.588393 7.339765 7.878747 23 C 9.256727 7.670921 7.619976 7.537286 7.927647 24 C 8.367858 6.824738 6.587831 6.593387 6.867904 25 C 7.390221 5.626454 5.332680 5.231830 5.558174 26 C 3.299748 2.514497 1.523586 2.534748 2.994843 27 C 3.724051 3.582629 2.532698 3.619725 3.661319 28 C 4.385391 4.722796 3.806959 4.766751 4.653911 29 C 4.687415 5.081946 4.350881 5.121835 5.093096 30 C 4.351607 4.392888 3.848361 4.420316 4.634202 31 C 3.660609 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211542 6.628247 7.627540 33 H 1.081162 2.855913 3.585507 4.860578 5.904347 34 H 4.397164 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125454 5.740509 5.870900 4.948538 5.668867 37 H 8.625113 6.561784 6.816806 6.309117 7.040329 38 H 10.098515 8.346795 8.551244 8.271031 8.857026 39 H 8.615018 7.279933 6.928052 7.069139 7.210623 40 H 6.837153 5.136391 4.614044 4.607229 4.787255 41 H 4.018580 3.823989 2.724626 3.859936 3.813269 42 H 5.519595 6.129948 5.434746 6.172662 6.057187 43 H 4.996906 5.073692 4.697673 5.095519 5.347373 44 H 2.718988 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068714 4.220177 2.783012 2.168404 1.092503 47 H 6.834477 4.707049 3.511151 2.170146 1.092913 48 H 5.862982 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281015 6.755767 27 C 4.868256 7.229968 6.544739 10.512124 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214644 7.958922 12.719561 9.088155 31 C 4.527891 6.852967 6.606898 11.479948 7.760431 32 H 6.768173 7.946687 7.060862 8.904249 7.157152 33 H 5.721261 7.616360 7.214057 11.287733 8.079080 34 H 2.423307 4.170787 3.155574 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603770 2.939255 37 H 4.825934 2.737567 2.728297 4.581538 2.162645 38 H 6.862945 5.066136 4.646251 2.673963 3.406732 39 H 6.183339 5.881612 4.632052 2.674488 3.407301 40 H 3.779801 4.033573 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050815 9.622183 13.915195 10.609145 43 H 6.515045 8.776698 8.662093 13.614899 9.866100 44 H 3.376753 5.133180 5.001419 9.872512 6.121796 45 H 2.554184 3.920942 3.532036 8.118878 4.475619 46 H 2.763856 4.791721 4.182510 8.565525 5.078148 47 H 2.689340 4.480401 4.393035 9.430214 5.579038 48 H 3.434342 5.703700 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029959 9.070144 9.021931 7.912600 6.702602 27 C 8.693258 9.599844 9.351824 8.128883 7.044997 28 C 10.076018 10.982748 10.710327 9.465557 8.406268 29 C 10.839027 11.845407 11.699224 10.509107 9.368467 30 C 10.323041 11.429444 11.446178 10.350732 9.120978 31 C 8.969692 10.100006 10.178245 9.135222 7.873597 32 H 7.940277 8.389081 8.111471 7.339870 6.831495 33 H 9.098689 10.063277 10.119541 9.214579 8.156764 34 H 5.101003 5.995343 5.840103 4.722214 3.528052 35 H 6.800793 8.069977 8.397423 7.540837 6.166308 36 H 2.928292 4.248914 5.272147 5.287062 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244085 9.036018 8.656749 7.381740 6.399179 42 H 11.916315 12.911644 12.736543 11.525849 10.407208 43 H 11.054635 12.213241 12.312930 11.263332 10.000939 44 H 7.088603 8.245695 8.555073 7.776966 6.541120 45 H 5.419246 6.517929 6.812269 6.091303 4.901680 46 H 6.433237 7.420233 7.299541 6.144484 4.914638 47 H 6.774076 7.930429 8.086464 7.124111 5.812657 48 H 7.825991 8.928261 8.927682 7.816092 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616945 5.600277 6.417938 7.181049 7.194797 33 H 3.148164 3.671657 4.080259 4.070602 3.593797 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335423 9.139962 10.509759 11.159153 10.518711 38 H 10.049557 10.624828 12.009945 12.843227 12.381157 39 H 8.134082 8.165256 9.447529 10.583541 10.567230 40 H 5.881367 6.107147 7.445952 8.457214 8.301742 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929891 4.986182 4.051229 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651462 4.732499 5.438043 5.221055 47 H 4.004023 4.723064 5.635194 5.956287 5.402157 48 H 2.662844 3.187462 3.923782 4.232162 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462097 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026045 4.972637 0.000000 35 H 2.829463 7.117590 4.766390 3.474561 0.000000 36 H 7.850877 8.751907 8.539362 5.213389 5.205144 37 H 9.141936 8.403447 9.278336 5.631053 6.814877 38 H 11.035652 9.149327 10.906058 7.019977 8.938916 39 H 9.429229 7.386069 9.487699 5.010184 8.078587 40 H 7.113783 6.459503 7.565932 2.740074 5.624289 41 H 3.368894 5.262449 4.235599 3.170677 4.520368 42 H 3.389605 7.960962 4.837576 6.929719 6.060490 43 H 2.135754 7.984197 4.096513 6.552614 4.572661 44 H 2.806493 5.154002 2.676835 3.641806 2.556947 45 H 4.104422 4.599071 3.786382 2.555044 3.024815 46 H 4.246078 7.405857 6.245136 2.639474 3.062180 47 H 4.424374 8.587223 6.821988 3.870945 2.512267 48 H 3.062525 7.870425 5.725296 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301636 4.959095 4.305496 0.000000 40 H 4.763455 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801648 10.082769 7.316178 5.416191 42 H 11.087533 12.242282 13.914769 11.558761 9.475795 43 H 9.723456 11.167117 13.133727 11.532045 9.223434 44 H 6.023842 7.103635 9.055029 8.290357 6.096574 45 H 4.826083 5.525857 7.338616 6.660660 4.587165 46 H 5.803128 6.868285 8.444919 6.372301 4.036958 47 H 5.371107 6.958241 8.858602 7.544087 5.157604 48 H 6.700434 8.105738 9.917370 8.081575 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986163 4.529483 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490524 6.393205 6.056331 4.762126 4.404013 47 H 4.891514 6.870250 5.982052 4.903850 4.822665 48 H 3.550619 5.129057 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593491730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000032 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 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1361 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2789 367. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000019 0.000000557 0.000000300 2 9 0.000000324 0.000001049 0.000000640 3 9 -0.000000301 0.000000470 -0.000000064 4 8 -0.000000088 -0.000000050 -0.000000123 5 7 0.000000469 -0.000000282 0.000000533 6 7 0.000000601 -0.000000426 0.000000195 7 7 0.000001209 -0.000000424 0.000000627 8 7 -0.000000116 0.000000041 -0.000000240 9 7 -0.000000482 -0.000002022 -0.000001154 10 6 0.000000814 -0.000000618 0.000000229 11 6 0.000000821 -0.000000167 0.000000603 12 6 0.000000487 0.000000202 0.000000366 13 6 0.000000018 0.000000390 0.000000160 14 6 -0.000000179 0.000000517 0.000000093 15 6 -0.000000543 0.000000846 -0.000000085 16 6 -0.000000088 0.000000445 0.000000154 17 6 -0.000000178 0.000000202 0.000000047 18 6 -0.000000169 -0.000000076 -0.000000218 19 6 -0.000000369 -0.000001726 -0.000000925 20 6 -0.000000184 -0.000000576 -0.000000386 21 6 -0.000000112 -0.000000711 -0.000000299 22 6 -0.000000185 -0.000001131 -0.000000537 23 6 -0.000000297 -0.000001344 -0.000000722 24 6 -0.000000417 -0.000001104 -0.000000748 25 6 -0.000000405 -0.000000715 -0.000000620 26 6 0.000000001 0.000000547 0.000000250 27 6 -0.000000160 0.000000413 0.000000083 28 6 -0.000000224 0.000000676 0.000000099 29 6 -0.000000010 0.000000959 0.000000363 30 6 0.000000151 0.000001116 0.000000546 31 6 0.000000160 0.000000925 0.000000480 32 1 0.000000853 -0.000001031 0.000000230 33 1 0.000000777 0.000000282 0.000000621 34 1 -0.000000141 -0.000000138 -0.000000124 35 1 -0.000000020 0.000000878 0.000000332 36 1 -0.000000044 0.000000122 0.000000019 37 1 0.000000043 -0.000000596 -0.000000183 38 1 -0.000000079 -0.000001268 -0.000000537 39 1 -0.000000570 -0.000001281 -0.000000936 40 1 -0.000000460 -0.000000582 -0.000000573 41 1 -0.000000253 0.000000135 -0.000000119 42 1 -0.000000055 0.000001136 0.000000414 43 1 0.000000244 0.000001404 0.000000717 44 1 0.000000597 0.000000447 0.000000610 45 1 0.000000461 0.000000012 0.000000327 46 1 -0.000000679 0.000000539 -0.000000285 47 1 -0.000000672 0.000000986 -0.000000114 48 1 -0.000000570 0.000000972 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000598 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 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= 2.96D-11 DEPred=-1.38D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00300 0.00322 0.00417 0.00597 Eigenvalues --- 0.00802 0.00957 0.01128 0.01389 0.01633 Eigenvalues --- 0.01806 0.01917 0.02043 0.02075 0.02079 Eigenvalues --- 0.02139 0.02149 0.02179 0.02188 0.02192 Eigenvalues --- 0.02198 0.02211 0.02220 0.02228 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02295 0.02419 Eigenvalues --- 0.02498 0.02514 0.03258 0.04634 0.04679 Eigenvalues --- 0.04922 0.05168 0.05468 0.05555 0.05592 Eigenvalues --- 0.05794 0.05947 0.06723 0.06906 0.07285 Eigenvalues --- 0.07451 0.08571 0.08604 0.09778 0.12730 Eigenvalues --- 0.15072 0.15574 0.15760 0.15836 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16020 0.16074 0.16165 0.16839 0.18244 Eigenvalues --- 0.18972 0.19404 0.20801 0.22013 0.22109 Eigenvalues --- 0.22360 0.22922 0.23267 0.23403 0.23954 Eigenvalues --- 0.24394 0.24692 0.24833 0.24915 0.25032 Eigenvalues --- 0.25117 0.25266 0.25808 0.26011 0.27359 Eigenvalues --- 0.27754 0.29515 0.29825 0.30869 0.31508 Eigenvalues --- 0.32893 0.33779 0.34454 0.34512 0.34555 Eigenvalues --- 0.34663 0.34731 0.34817 0.35332 0.35418 Eigenvalues --- 0.35419 0.35476 0.35491 0.35496 0.35630 Eigenvalues --- 0.35800 0.35911 0.35980 0.36523 0.36931 Eigenvalues --- 0.40264 0.40367 0.40990 0.42075 0.42442 Eigenvalues --- 0.42999 0.44386 0.45514 0.45947 0.46725 Eigenvalues --- 0.46894 0.46954 0.47575 0.47776 0.48106 Eigenvalues --- 0.48399 0.48962 0.49589 0.51316 0.52302 Eigenvalues --- 0.52798 0.54060 0.54585 0.56555 0.59611 Eigenvalues --- 0.63029 0.68215 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.13146953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75472665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 0.00000 0.00000 -0.82494 D7 -2.92424 0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 -0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 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0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.270228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976629 6.695425 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387066 9.360030 -0.035993 4 8 0 1.081030 8.426382 4.479690 5 7 0 1.111807 11.204131 5.090489 6 7 0 2.122533 10.931643 5.940637 7 7 0 2.691124 12.623240 4.552735 8 7 0 -0.489728 7.380871 6.490462 9 7 0 3.765542 4.212361 11.970360 10 6 0 3.042683 11.807415 5.578802 11 6 0 1.467815 12.209642 4.271986 12 6 0 -0.110348 10.433940 5.116215 13 6 0 -0.055250 9.193687 4.184282 14 6 0 -1.352907 8.342870 4.379064 15 6 0 -1.366168 7.118970 3.456172 16 6 0 -1.476040 7.894216 5.808500 17 6 0 -2.183967 7.277353 8.050534 18 6 0 -0.864697 7.031787 7.769194 19 6 0 2.980430 4.692425 11.260083 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115399 6.360245 10.059251 22 6 0 0.815453 5.786600 10.908681 23 6 0 2.015177 5.282120 10.387267 24 6 0 2.268704 5.360178 9.011579 25 6 0 1.328066 5.933186 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289380 1.978348 28 6 0 1.299982 9.719841 0.665839 29 6 0 0.336203 10.505662 0.054434 30 6 0 -0.782284 10.869041 0.796880 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000110 11.862379 6.079624 33 1 0 0.813086 12.606164 3.508434 34 1 0 0.897909 7.979768 5.329481 35 1 0 -2.211509 8.977347 4.142498 36 1 0 -2.733963 7.070000 8.957328 37 1 0 -1.029299 6.766894 10.479609 38 1 0 0.623721 5.734059 11.974924 39 1 0 3.197097 4.969568 8.608831 40 1 0 1.518927 5.987316 7.104942 41 1 0 1.958320 8.675347 2.423473 42 1 0 0.459783 10.823357 -0.974728 43 1 0 -1.569055 11.481932 0.371087 44 1 0 -0.941545 11.084416 4.839241 45 1 0 -0.251311 10.109647 6.148735 46 1 0 -0.485295 6.498884 3.638161 47 1 0 -2.260643 6.517206 3.635763 48 1 0 -1.365694 7.427317 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595338 2.844277 0.000000 6 N 5.931242 5.179520 6.185471 3.081465 1.348543 7 N 7.626801 5.319527 5.638920 4.495703 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683418 13.135875 9.004150 10.161682 10 C 7.211651 5.837834 6.159988 4.060482 2.081029 11 C 6.590659 4.012438 5.246331 3.808647 1.344522 12 C 4.083922 3.009982 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002819 5.874924 2.437448 3.842884 15 C 3.712543 3.806203 5.595028 2.957312 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262398 17 C 1.713046 6.333872 9.519654 4.973068 5.919762 18 C 2.540638 6.346788 8.770155 4.068364 5.337648 19 C 8.183165 11.567599 12.236827 7.970187 9.162858 20 C 3.979676 7.629917 9.467176 4.744726 6.048310 21 C 4.695247 8.721917 10.824739 6.068926 7.046833 22 C 6.069245 9.946397 11.620037 6.954920 7.955428 23 C 6.759229 10.210640 11.198750 6.757106 7.996384 24 C 6.292592 9.301323 9.892997 5.599124 7.131980 25 C 4.977816 7.982387 8.956415 4.461151 6.108878 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670766 29 C 7.835391 3.614981 2.350891 4.945813 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704779 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998996 6.912951 6.801796 4.784024 3.123134 33 H 6.771971 3.404832 5.057446 4.299501 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286119 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843496 37 H 4.419104 8.734631 11.356663 6.573159 7.301783 38 H 6.765907 10.809683 12.669616 7.977234 8.806552 39 H 7.118196 9.739908 9.729609 5.785940 7.456336 40 H 4.922004 7.361006 7.944924 3.610090 5.607043 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364214 2.554670 4.507669 5.765411 5.434791 44 H 4.146814 2.310691 6.149883 3.359350 2.072128 45 H 3.494279 3.840547 6.765635 2.719232 2.043495 46 H 4.204404 4.648733 5.471382 2.622365 5.176808 47 H 3.462203 4.386494 6.569980 3.940045 5.954571 48 H 4.608833 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430788 0.000000 9 N 9.176372 11.265808 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952859 0.000000 11 C 2.201438 1.321502 5.663094 11.335829 2.085608 12 C 2.431695 3.599831 3.369528 10.035431 3.470162 13 C 3.293633 4.409100 2.965390 10.001753 4.286427 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734115 6.925392 3.169173 10.357327 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029216 8.036144 2.305425 7.756021 7.344984 18 C 5.241760 7.365719 1.377540 6.858431 6.547676 19 C 8.243806 10.390863 6.482208 1.162479 9.105159 20 C 5.630244 7.867183 2.461140 5.389747 6.854080 21 C 6.547442 8.799056 3.730690 4.829850 7.727843 22 C 7.270584 9.521336 4.875024 3.508335 8.343763 23 C 7.190352 9.401633 5.085704 2.591206 8.170470 24 C 6.363433 8.532983 4.248314 3.508902 7.345058 25 C 5.530796 7.726943 2.867741 4.831009 6.645698 26 C 4.018076 4.363504 4.421553 11.335313 4.647521 27 C 4.390325 4.473170 5.177615 11.501021 4.770032 28 C 5.474353 5.047075 6.526874 12.814192 5.615352 29 C 6.166022 5.501318 7.202010 13.905226 6.287944 30 C 5.907632 5.408163 6.683547 13.778272 6.194973 31 C 4.902433 4.858709 5.358713 12.559587 5.424193 32 H 2.100209 2.150289 6.356992 9.658083 1.081901 33 H 3.230214 2.148926 6.155770 12.279134 3.145715 34 H 3.253734 5.037934 1.905805 8.155854 4.394667 35 H 5.082962 6.123450 3.320573 10.941008 6.138306 36 H 6.899150 8.925832 3.349427 7.712848 8.199218 37 H 6.919643 9.125030 4.072026 5.633691 8.124396 38 H 8.103946 10.335563 5.833616 3.490935 9.145896 39 H 6.619690 8.676786 4.888205 3.492330 7.480714 40 H 5.115303 7.205782 2.520769 5.645355 6.206810 41 H 4.181899 4.544955 4.920265 10.692397 4.576220 42 H 7.113278 6.226661 8.275345 14.906663 7.112559 43 H 6.704516 6.077655 7.445160 14.691758 6.963790 44 H 3.259600 3.955547 4.080063 10.965157 4.116279 45 H 2.520738 4.186082 2.760405 9.208931 3.749351 46 H 5.634849 6.959441 2.985556 9.629296 6.662824 47 H 6.634149 7.914827 3.468626 10.540054 7.738668 48 H 6.076902 6.932243 4.175804 11.318456 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206969 4.782695 4.811619 3.912248 4.669265 18 C 6.669427 4.379725 4.263873 3.667461 4.342952 19 C 10.374490 8.959075 8.918726 8.913584 9.256460 20 C 7.386164 5.359544 5.275985 4.929740 5.473937 21 C 8.379405 6.405359 6.522826 6.142211 6.763189 22 C 9.258875 7.483819 7.588406 7.339769 7.878742 23 C 9.256718 7.670926 7.619977 7.537287 7.927647 24 C 8.367814 6.824721 6.587818 6.593384 6.867910 25 C 7.390178 5.626433 5.332665 5.231825 5.558180 26 C 3.299741 2.514497 1.523586 2.534747 2.994841 27 C 3.724037 3.582629 2.532698 3.619724 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653907 29 C 4.687413 5.081946 4.350881 5.121834 5.093091 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660613 3.108405 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211544 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860575 5.904336 34 H 4.397149 2.661771 1.921872 2.470083 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125471 5.740523 5.870904 4.948537 5.668860 37 H 8.625176 6.561837 6.816835 6.309127 7.040320 38 H 10.098560 8.346834 8.551265 8.271037 8.857018 39 H 8.614947 7.279899 6.928028 7.069133 7.210632 40 H 6.837075 5.136346 4.614012 4.607221 4.787269 41 H 4.018561 3.823989 2.724626 3.859935 3.813266 42 H 5.519594 6.129949 5.434746 6.172660 6.057182 43 H 4.996915 5.073692 4.697673 5.095519 5.347369 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281014 6.755768 27 C 4.868254 7.229969 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846384 8.739471 29 C 6.573671 8.983922 8.545613 12.897761 9.538755 30 C 5.869175 8.214647 7.958924 12.719560 9.088157 31 C 4.527892 6.852972 6.606901 11.479948 7.760433 32 H 6.768164 7.946682 7.060851 8.904221 7.157136 33 H 5.721264 7.616379 7.214063 11.287724 8.079082 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183335 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264779 9.746489 6.893090 42 H 7.638027 10.050816 9.622184 13.915192 10.609144 43 H 6.515046 8.776703 8.662096 13.614899 9.866103 44 H 3.376762 5.133200 5.001433 9.872520 6.121809 45 H 2.554185 3.920955 3.532047 8.118887 4.475630 46 H 2.763855 4.791716 4.182508 8.565526 5.078146 47 H 2.689339 4.480391 4.393030 9.430214 5.579034 48 H 3.434342 5.703695 5.399226 10.233804 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029974 9.070156 9.021931 7.912586 6.702587 27 C 8.693270 9.599854 9.351821 8.128867 7.044979 28 C 10.076029 10.982758 10.710324 9.465541 8.406251 29 C 10.839040 11.845418 11.699222 10.509092 9.368452 30 C 10.323056 11.429457 11.446178 10.350718 9.120964 31 C 8.969708 10.100019 10.178246 9.135210 7.873584 32 H 7.940297 8.389096 8.111446 7.339806 6.831432 33 H 9.098724 10.063306 10.119535 9.214539 8.156725 34 H 5.101016 5.995353 5.840102 4.722200 3.528035 35 H 6.800799 8.069982 8.397423 7.540833 6.166303 36 H 2.928286 4.248912 5.272150 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244095 9.036026 8.656745 7.381722 6.399160 42 H 11.916328 12.911655 12.736541 11.525833 10.407193 43 H 11.054651 12.213255 12.312931 11.263320 10.000927 44 H 7.088639 8.245726 8.555083 7.776953 6.541105 45 H 5.419282 6.517961 6.812279 6.091289 4.901662 46 H 6.433229 7.420227 7.299542 6.144492 4.914647 47 H 6.774061 7.930416 8.086463 7.124121 5.812669 48 H 7.825987 8.928257 8.927683 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616957 5.600293 6.417961 7.181073 7.194817 33 H 3.148147 3.671628 4.080230 4.070583 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294818 8.306224 9.593913 10.024531 9.210574 37 H 8.335451 9.139986 10.509783 11.159179 10.518739 38 H 10.049577 10.624846 12.009962 12.843246 12.381177 39 H 8.134057 8.165228 9.447500 10.583514 10.567206 40 H 5.881336 6.107113 7.445921 8.457184 8.301715 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402154 48 H 2.662842 3.187460 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026035 4.972620 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850882 8.751903 8.539386 5.213391 5.205144 37 H 9.141965 8.403499 9.278402 5.631076 6.814889 38 H 11.035673 9.149365 10.906106 7.019993 8.938923 39 H 9.429206 7.385971 9.487632 5.010160 8.078580 40 H 7.113756 6.459405 7.565860 2.740035 5.624280 41 H 3.368894 5.262463 4.235566 3.170676 4.520368 42 H 3.389605 7.960990 4.837558 6.929718 6.060491 43 H 2.135754 7.984218 4.096516 6.552613 4.572662 44 H 2.806490 5.154002 2.676844 3.641808 2.556951 45 H 4.104420 4.599068 3.786387 2.555047 3.024809 46 H 4.246074 7.405855 6.245118 2.639477 3.062180 47 H 4.424372 8.587221 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763467 4.299951 4.958050 2.472599 0.000000 41 H 8.202800 8.801670 10.082785 7.316148 5.416155 42 H 11.087535 12.242307 13.914787 11.558734 9.475766 43 H 9.723461 11.167146 13.133749 11.532022 9.223408 44 H 6.023864 7.103693 9.055073 8.290328 6.096537 45 H 4.826097 5.525915 7.338660 6.660631 4.587122 46 H 5.803122 6.868274 8.444909 6.372314 4.036977 47 H 5.371096 6.958217 8.858583 7.544105 5.157630 48 H 6.700427 8.105732 9.917365 8.081582 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772392 0.000000 46 H 3.490518 6.393198 6.056326 4.762128 4.404014 47 H 4.891510 6.870246 5.982049 4.903854 4.822663 48 H 3.550619 5.129051 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594445437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000028 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3458. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2450 1406. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000065 0.000000623 0.000000183 2 9 0.000000323 0.000001072 0.000000633 3 9 -0.000000330 0.000000497 -0.000000052 4 8 -0.000000119 0.000000027 -0.000000177 5 7 0.000000751 0.000000036 0.000000257 6 7 0.000000736 -0.000000596 0.000000436 7 7 0.000000688 -0.000000436 0.000000383 8 7 -0.000000284 0.000000028 -0.000000044 9 7 -0.000000436 -0.000002050 -0.000001107 10 6 0.000000820 -0.000000838 0.000000390 11 6 0.000000799 0.000000045 0.000000562 12 6 0.000000456 0.000000068 0.000000375 13 6 0.000000096 0.000000374 0.000000153 14 6 -0.000000136 0.000000623 0.000000158 15 6 -0.000000545 0.000000756 -0.000000080 16 6 -0.000000116 0.000000357 -0.000000010 17 6 0.000000042 0.000000174 -0.000000049 18 6 -0.000000117 -0.000000212 -0.000000041 19 6 -0.000000377 -0.000001735 -0.000000939 20 6 -0.000000231 -0.000000487 -0.000000340 21 6 -0.000000085 -0.000000728 -0.000000444 22 6 -0.000000095 -0.000001104 -0.000000566 23 6 -0.000000405 -0.000001275 -0.000000768 24 6 -0.000000494 -0.000001139 -0.000000796 25 6 -0.000000372 -0.000000760 -0.000000506 26 6 0.000000035 0.000000561 0.000000218 27 6 -0.000000111 0.000000419 0.000000016 28 6 -0.000000168 0.000000597 0.000000180 29 6 -0.000000025 0.000001003 0.000000345 30 6 0.000000131 0.000001131 0.000000526 31 6 0.000000104 0.000000936 0.000000460 32 1 0.000000934 -0.000001026 0.000000267 33 1 0.000000877 0.000000205 0.000000763 34 1 -0.000000196 -0.000000133 -0.000000064 35 1 -0.000000007 0.000000895 0.000000328 36 1 0.000000002 0.000000133 0.000000055 37 1 0.000000050 -0.000000549 -0.000000185 38 1 -0.000000051 -0.000001250 -0.000000533 39 1 -0.000000595 -0.000001300 -0.000000907 40 1 -0.000000490 -0.000000614 -0.000000580 41 1 -0.000000269 0.000000159 -0.000000138 42 1 -0.000000047 0.000001138 0.000000404 43 1 0.000000244 0.000001402 0.000000727 44 1 0.000000576 0.000000427 0.000000562 45 1 0.000000465 0.000000046 0.000000381 46 1 -0.000000691 0.000000543 -0.000000293 47 1 -0.000000693 0.000000971 -0.000000117 48 1 -0.000000574 0.000000990 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000599 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 0.000000041 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 55 DE= -1.41D-11 DEPred=-1.27D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00294 0.00322 0.00414 0.00586 Eigenvalues --- 0.00806 0.00961 0.01137 0.01386 0.01634 Eigenvalues --- 0.01806 0.01917 0.02044 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02188 0.02192 Eigenvalues --- 0.02198 0.02211 0.02220 0.02228 0.02237 Eigenvalues --- 0.02245 0.02262 0.02272 0.02295 0.02420 Eigenvalues --- 0.02497 0.02515 0.03259 0.04639 0.04680 Eigenvalues --- 0.04948 0.05172 0.05468 0.05554 0.05593 Eigenvalues --- 0.05820 0.05952 0.06724 0.06906 0.07291 Eigenvalues --- 0.07449 0.08581 0.08604 0.09789 0.12727 Eigenvalues --- 0.15033 0.15574 0.15767 0.15846 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16020 0.16076 0.16164 0.16820 0.18297 Eigenvalues --- 0.18990 0.19404 0.20800 0.22020 0.22169 Eigenvalues --- 0.22379 0.22924 0.23274 0.23413 0.23951 Eigenvalues --- 0.24388 0.24688 0.24821 0.24916 0.25028 Eigenvalues --- 0.25114 0.25266 0.25806 0.26038 0.27310 Eigenvalues --- 0.27754 0.29514 0.29814 0.30851 0.31497 Eigenvalues --- 0.32885 0.33763 0.34458 0.34511 0.34557 Eigenvalues --- 0.34682 0.34728 0.34817 0.35332 0.35418 Eigenvalues --- 0.35419 0.35474 0.35491 0.35495 0.35630 Eigenvalues --- 0.35801 0.35905 0.35979 0.36524 0.36935 Eigenvalues --- 0.40272 0.40371 0.41002 0.42080 0.42443 Eigenvalues --- 0.42997 0.44400 0.45513 0.46008 0.46725 Eigenvalues --- 0.46899 0.46953 0.47572 0.47774 0.48106 Eigenvalues --- 0.48395 0.48933 0.49607 0.51342 0.52285 Eigenvalues --- 0.52814 0.54073 0.54570 0.56543 0.59623 Eigenvalues --- 0.62992 0.68233 1.26397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.64682205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77627224D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -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 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.839841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976630 6.695422 2 9 0 -1.994689 10.815158 2.800201 3 9 0 2.387076 9.360046 -0.035989 4 8 0 1.081034 8.426379 4.479690 5 7 0 1.111801 11.204132 5.090490 6 7 0 2.122536 10.931642 5.940626 7 7 0 2.691099 12.623262 4.552740 8 7 0 -0.489727 7.380862 6.490459 9 7 0 3.765535 4.212352 11.970362 10 6 0 3.042675 11.807427 5.578793 11 6 0 1.467792 12.209657 4.271997 12 6 0 -0.110349 10.433933 5.116217 13 6 0 -0.055248 9.193682 4.184281 14 6 0 -1.352903 8.342863 4.379060 15 6 0 -1.366160 7.118963 3.456168 16 6 0 -1.476038 7.894208 5.808495 17 6 0 -2.183964 7.277356 8.050533 18 6 0 -0.864695 7.031785 7.769192 19 6 0 2.980424 4.692418 11.260084 20 6 0 0.122872 6.437169 8.679379 21 6 0 -0.115382 6.360283 10.059254 22 6 0 0.815469 5.786636 10.908687 23 6 0 2.015173 5.282115 10.387268 24 6 0 2.268684 5.360134 9.011574 25 6 0 1.328048 5.933144 8.170866 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185423 9.289385 1.978350 28 6 0 1.299989 9.719851 0.665842 29 6 0 0.336209 10.505671 0.054437 30 6 0 -0.782281 10.869044 0.796883 31 6 0 -0.894949 10.438597 2.108466 32 1 0 4.000106 11.862393 6.079607 33 1 0 0.813052 12.606183 3.508456 34 1 0 0.897912 7.979763 5.329479 35 1 0 -2.211506 8.977337 4.142492 36 1 0 -2.733958 7.070007 8.957329 37 1 0 -1.029265 6.766965 10.479615 38 1 0 0.623751 5.734126 11.974933 39 1 0 3.197063 4.969492 8.608823 40 1 0 1.518896 5.987245 7.104933 41 1 0 1.958327 8.675354 2.423474 42 1 0 0.459790 10.823369 -0.974722 43 1 0 -1.569053 11.481935 0.371090 44 1 0 -0.941552 11.084404 4.839247 45 1 0 -0.251308 10.109637 6.148737 46 1 0 -0.485287 6.498878 3.638158 47 1 0 -2.260635 6.517198 3.635755 48 1 0 -1.365683 7.427310 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441389 3.879046 5.595334 2.844282 0.000000 6 N 5.931242 5.179515 6.185452 3.081462 1.348543 7 N 7.626791 5.319515 5.638922 4.495717 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375180 9 N 9.342804 12.683417 13.135881 9.004152 10.161690 10 C 7.211648 5.837825 6.159973 4.060486 2.081029 11 C 6.590646 4.012429 5.246343 3.808663 1.344522 12 C 4.083912 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333865 9.519655 4.973066 5.919754 18 C 2.540639 6.346784 8.770157 4.068364 5.337646 19 C 8.183164 11.567598 12.236833 7.970189 9.162864 20 C 3.979676 7.629914 9.467179 4.744726 6.048310 21 C 4.695248 8.721901 10.824731 6.068913 7.046806 22 C 6.069246 9.946384 11.620031 6.954910 7.955407 23 C 6.759228 10.210638 11.198755 6.757107 7.996389 24 C 6.292591 9.301332 9.893013 5.599138 7.132012 25 C 4.977814 7.982398 8.956431 4.461168 6.108911 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670761 29 C 7.835390 3.614981 2.350891 4.945814 5.143074 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602182 1.352672 4.066159 3.684594 3.674990 32 H 7.998997 6.912942 6.801773 4.784026 3.123134 33 H 6.771952 3.404821 5.057475 4.299520 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240281 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036817 6.843486 37 H 4.419105 8.734604 11.356645 6.573137 7.301732 38 H 6.765908 10.809663 12.669603 7.977218 8.806516 39 H 7.118194 9.739927 9.729636 5.785965 7.456389 40 H 4.922000 7.361028 7.944953 3.610125 5.607105 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364209 2.554670 4.507669 5.765411 5.434784 44 H 4.146796 2.310692 6.149885 3.359350 2.072128 45 H 3.494271 3.840550 6.765633 2.719230 2.043495 46 H 4.204409 4.648735 5.471389 2.622364 5.176811 47 H 3.462213 4.386495 6.569985 3.940044 5.954572 48 H 4.608839 3.468013 4.877592 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430797 0.000000 9 N 9.176385 11.265830 7.627323 0.000000 10 C 1.320824 1.357194 5.736154 9.952881 0.000000 11 C 2.201439 1.321502 5.663100 11.335843 2.085608 12 C 2.431695 3.599830 3.369526 10.035430 3.470162 13 C 3.293629 4.409104 2.965390 10.001754 4.286426 14 C 4.606403 5.891174 2.475586 10.044272 5.723956 15 C 5.734113 6.925397 3.169171 10.357325 6.776803 16 C 4.710966 6.426967 1.304380 8.888125 5.982041 17 C 6.029217 8.036137 2.305425 7.756020 7.344984 18 C 5.241765 7.365721 1.377540 6.858430 6.547683 19 C 8.243818 10.390883 6.482208 1.162479 9.105180 20 C 5.630251 7.867191 2.461140 5.389747 6.854091 21 C 6.547420 8.799031 3.730686 4.829850 7.727822 22 C 7.270567 9.521318 4.875021 3.508335 8.343748 23 C 7.190363 9.401650 5.085704 2.591206 8.170488 24 C 6.363473 8.533033 4.248317 3.508902 7.345109 25 C 5.530838 7.726992 2.867745 4.831009 6.645749 26 C 4.018066 4.363504 4.421553 11.335315 4.647514 27 C 4.390310 4.473173 5.177617 11.501025 4.770022 28 C 5.474336 5.047074 6.526876 12.814197 5.615338 29 C 6.166006 5.501312 7.202011 13.905229 6.287928 30 C 5.907619 5.408152 6.683547 13.778273 6.194959 31 C 4.902424 4.858701 5.358713 12.559588 5.424182 32 H 2.100209 2.150289 6.357005 9.658112 1.081901 33 H 3.230214 2.148926 6.155774 12.279146 3.145715 34 H 3.253736 5.037949 1.905805 8.155855 4.394676 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899150 8.925821 3.349426 7.712845 8.199216 37 H 6.919597 9.124975 4.072019 5.633692 8.124347 38 H 8.103913 10.335524 5.833612 3.490935 9.145861 39 H 6.619753 8.676866 4.888209 3.492330 7.480793 40 H 5.115375 7.205864 2.520777 5.645355 6.206893 41 H 4.181884 4.544965 4.920268 10.692402 4.576213 42 H 7.113261 6.226652 8.275347 14.906667 7.112541 43 H 6.704504 6.077641 7.445160 14.691759 6.963774 44 H 3.259602 3.955543 4.080057 10.965153 4.116279 45 H 2.520742 4.186081 2.760404 9.208926 3.749353 46 H 5.634847 6.959452 2.985554 9.629294 6.662828 47 H 6.634149 7.914831 3.468626 10.540053 7.738670 48 H 6.076896 6.932246 4.175802 11.318454 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206958 4.782684 4.811615 3.912248 4.669270 18 C 6.669425 4.379718 4.263870 3.667461 4.342954 19 C 10.374503 8.959073 8.918726 8.913584 9.256459 20 C 7.386166 5.359538 5.275983 4.929740 5.473938 21 C 8.379377 6.405332 6.522812 6.142206 6.763194 22 C 9.258853 7.483797 7.588395 7.339766 7.878746 23 C 9.256727 7.670923 7.619977 7.537286 7.927646 24 C 8.367854 6.824738 6.587830 6.593387 6.867904 25 C 7.390217 5.626452 5.332679 5.231829 5.558174 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724049 3.582629 2.532698 3.619725 3.661319 28 C 4.385390 4.722796 3.806959 4.766751 4.653911 29 C 4.687415 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420316 4.634201 31 C 3.660610 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211542 6.628247 7.627540 33 H 1.081162 2.855913 3.585506 4.860578 5.904345 34 H 4.397162 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125456 5.740511 5.870900 4.948538 5.668866 37 H 8.625121 6.561791 6.816810 6.309118 7.040328 38 H 10.098521 8.346800 8.551247 8.271032 8.857024 39 H 8.615012 7.279931 6.928050 7.069139 7.210623 40 H 6.837145 5.136387 4.614041 4.607228 4.787256 41 H 4.018577 3.823989 2.724626 3.859937 3.813269 42 H 5.519595 6.129948 5.434746 6.172661 6.057186 43 H 4.996907 5.073692 4.697673 5.095519 5.347373 44 H 2.718989 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068712 4.220177 2.783012 2.168404 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281015 6.755768 27 C 4.868256 7.229968 6.544739 10.512124 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214644 7.958922 12.719562 9.088156 31 C 4.527891 6.852968 6.606898 11.479949 7.760431 32 H 6.768171 7.946686 7.060861 8.904248 7.157151 33 H 5.721261 7.616362 7.214058 11.287734 8.079081 34 H 2.423306 4.170787 3.155574 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603770 2.939255 37 H 4.825935 2.737566 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674488 3.407301 40 H 3.779801 4.033574 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050815 9.622184 13.915195 10.609145 43 H 6.515045 8.776699 8.662094 13.614899 9.866101 44 H 3.376754 5.133183 5.001421 9.872514 6.121798 45 H 2.554184 3.920944 3.532038 8.118881 4.475621 46 H 2.763856 4.791720 4.182509 8.565525 5.078147 47 H 2.689340 4.480400 4.393034 9.430213 5.579037 48 H 3.434342 5.703700 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029961 9.070146 9.021932 7.912599 6.702601 27 C 8.693259 9.599846 9.351824 8.128882 7.044995 28 C 10.076019 10.982750 10.710327 9.465556 8.406266 29 C 10.839029 11.845409 11.699224 10.509106 9.368466 30 C 10.323043 11.429446 11.446179 10.350731 9.120977 31 C 8.969694 10.100008 10.178246 9.135221 7.873596 32 H 7.940280 8.389084 8.111470 7.339865 6.831489 33 H 9.098694 10.063282 10.119542 9.214576 8.156760 34 H 5.101005 5.995344 5.840103 4.722213 3.528051 35 H 6.800794 8.069978 8.397423 7.540837 6.166308 36 H 2.928292 4.248914 5.272147 5.287063 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244086 9.036019 8.656749 7.381739 6.399177 42 H 11.916317 12.911646 12.736543 11.525847 10.407207 43 H 11.054637 12.213243 12.312931 11.263331 10.000938 44 H 7.088608 8.245700 8.555076 7.776966 6.541119 45 H 5.419251 6.517934 6.812272 6.091303 4.901679 46 H 6.433235 7.420231 7.299541 6.144484 4.914639 47 H 6.774074 7.930427 8.086463 7.124111 5.812658 48 H 7.825990 8.928260 8.927682 7.816092 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600279 6.417941 7.181052 7.194800 33 H 3.148162 3.671653 4.080255 4.070599 3.593796 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335427 9.139965 10.509762 11.159157 10.518715 38 H 10.049560 10.624831 12.009947 12.843229 12.381160 39 H 8.134079 8.165253 9.447526 10.583538 10.567228 40 H 5.881364 6.107143 7.445949 8.457211 8.301739 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991346 4.929890 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732498 5.438042 5.221054 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462099 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026044 4.972635 0.000000 35 H 2.829464 7.117590 4.766391 3.474561 0.000000 36 H 7.850877 8.751906 8.539365 5.213389 5.205144 37 H 9.141940 8.403453 9.278344 5.631056 6.814879 38 H 11.035655 9.149333 10.906064 7.019979 8.938917 39 H 9.429227 7.386060 9.487692 5.010182 8.078586 40 H 7.113781 6.459494 7.565924 2.740071 5.624288 41 H 3.368894 5.262450 4.235595 3.170677 4.520368 42 H 3.389605 7.960966 4.837573 6.929719 6.060490 43 H 2.135754 7.984200 4.096514 6.552614 4.572661 44 H 2.806492 5.154002 2.676836 3.641806 2.556948 45 H 4.104422 4.599071 3.786382 2.555045 3.024814 46 H 4.246077 7.405856 6.245133 2.639474 3.062180 47 H 4.424374 8.587223 6.821987 3.870945 2.512267 48 H 3.062525 7.870426 5.725295 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305465 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763456 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801651 10.082772 7.316175 5.416187 42 H 11.087534 12.242285 13.914771 11.558758 9.475792 43 H 9.723457 11.167121 13.133730 11.532043 9.223431 44 H 6.023845 7.103642 9.055035 8.290355 6.096571 45 H 4.826084 5.525865 7.338623 6.660659 4.587162 46 H 5.803127 6.868283 8.444917 6.372302 4.036960 47 H 5.371106 6.958238 8.858599 7.544088 5.157606 48 H 6.700433 8.105737 9.917369 8.081575 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986162 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490524 6.393204 6.056330 4.762126 4.404013 47 H 4.891514 6.870250 5.982051 4.903850 4.822664 48 H 3.550620 5.129056 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593263001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000024 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3280 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000560 0.000000288 2 9 0.000000322 0.000001056 0.000000639 3 9 -0.000000307 0.000000472 -0.000000059 4 8 -0.000000089 -0.000000043 -0.000000101 5 7 0.000000490 -0.000000272 0.000000528 6 7 0.000000588 -0.000000437 0.000000170 7 7 0.000001183 -0.000000415 0.000000615 8 7 -0.000000124 0.000000014 -0.000000243 9 7 -0.000000477 -0.000002024 -0.000001148 10 6 0.000000835 -0.000000620 0.000000255 11 6 0.000000806 -0.000000176 0.000000607 12 6 0.000000485 0.000000223 0.000000369 13 6 0.000000013 0.000000376 0.000000154 14 6 -0.000000182 0.000000549 0.000000103 15 6 -0.000000545 0.000000838 -0.000000079 16 6 -0.000000119 0.000000431 0.000000133 17 6 -0.000000169 0.000000182 0.000000038 18 6 -0.000000168 -0.000000054 -0.000000197 19 6 -0.000000370 -0.000001726 -0.000000928 20 6 -0.000000185 -0.000000568 -0.000000381 21 6 -0.000000112 -0.000000713 -0.000000304 22 6 -0.000000185 -0.000001128 -0.000000534 23 6 -0.000000298 -0.000001342 -0.000000728 24 6 -0.000000418 -0.000001113 -0.000000749 25 6 -0.000000406 -0.000000719 -0.000000616 26 6 0.000000005 0.000000552 0.000000243 27 6 -0.000000162 0.000000412 0.000000084 28 6 -0.000000204 0.000000665 0.000000100 29 6 -0.000000013 0.000000964 0.000000363 30 6 0.000000141 0.000001120 0.000000550 31 6 0.000000156 0.000000921 0.000000474 32 1 0.000000864 -0.000001032 0.000000230 33 1 0.000000790 0.000000274 0.000000636 34 1 -0.000000120 -0.000000143 -0.000000139 35 1 -0.000000018 0.000000874 0.000000334 36 1 -0.000000040 0.000000126 0.000000020 37 1 0.000000046 -0.000000592 -0.000000185 38 1 -0.000000076 -0.000001265 -0.000000535 39 1 -0.000000572 -0.000001281 -0.000000934 40 1 -0.000000462 -0.000000581 -0.000000576 41 1 -0.000000253 0.000000135 -0.000000120 42 1 -0.000000053 0.000001137 0.000000410 43 1 0.000000245 0.000001403 0.000000718 44 1 0.000000586 0.000000443 0.000000610 45 1 0.000000465 0.000000015 0.000000324 46 1 -0.000000678 0.000000537 -0.000000285 47 1 -0.000000673 0.000000985 -0.000000113 48 1 -0.000000570 0.000000977 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000597 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 0.000000037 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= -4.50D-11 DEPred=-9.84D-12 R= 4.58D+00 Trust test= 4.58D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00299 0.00322 0.00416 0.00597 Eigenvalues --- 0.00802 0.00957 0.01129 0.01390 0.01634 Eigenvalues --- 0.01806 0.01917 0.02043 0.02075 0.02079 Eigenvalues --- 0.02139 0.02149 0.02179 0.02188 0.02192 Eigenvalues --- 0.02198 0.02211 0.02220 0.02229 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02295 0.02419 Eigenvalues --- 0.02498 0.02514 0.03257 0.04636 0.04680 Eigenvalues --- 0.04924 0.05166 0.05467 0.05555 0.05593 Eigenvalues --- 0.05798 0.05946 0.06727 0.06905 0.07288 Eigenvalues --- 0.07450 0.08572 0.08604 0.09783 0.12732 Eigenvalues --- 0.15071 0.15575 0.15763 0.15832 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16020 0.16076 0.16166 0.16831 0.18241 Eigenvalues --- 0.18975 0.19398 0.20803 0.22015 0.22110 Eigenvalues --- 0.22356 0.22924 0.23263 0.23405 0.23957 Eigenvalues --- 0.24381 0.24691 0.24818 0.24917 0.25027 Eigenvalues --- 0.25113 0.25272 0.25806 0.26024 0.27326 Eigenvalues --- 0.27758 0.29518 0.29824 0.30867 0.31500 Eigenvalues --- 0.32893 0.33758 0.34454 0.34511 0.34554 Eigenvalues --- 0.34662 0.34720 0.34817 0.35332 0.35418 Eigenvalues --- 0.35419 0.35473 0.35491 0.35495 0.35634 Eigenvalues --- 0.35798 0.35916 0.35980 0.36517 0.36932 Eigenvalues --- 0.40268 0.40371 0.41000 0.42084 0.42443 Eigenvalues --- 0.43001 0.44395 0.45515 0.45958 0.46726 Eigenvalues --- 0.46896 0.46954 0.47572 0.47773 0.48106 Eigenvalues --- 0.48418 0.48962 0.49562 0.51293 0.52267 Eigenvalues --- 0.52752 0.54068 0.54540 0.56554 0.59609 Eigenvalues --- 0.63048 0.68217 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.25770107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75744244D-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 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 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0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 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D84 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D88 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D91 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D92 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D95 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13301 -0.00000 0.00000 0.00000 0.00000 -3.13301 D99 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12675 -0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.738722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976628 6.695424 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387067 9.360032 -0.035993 4 8 0 1.081030 8.426381 4.479690 5 7 0 1.111807 11.204130 5.090489 6 7 0 2.122534 10.931642 5.940636 7 7 0 2.691123 12.623240 4.552736 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765542 4.212362 11.970360 10 6 0 3.042683 11.807415 5.578801 11 6 0 1.467814 12.209642 4.271988 12 6 0 -0.110348 10.433939 5.116215 13 6 0 -0.055250 9.193686 4.184282 14 6 0 -1.352907 8.342870 4.379063 15 6 0 -1.366168 7.118970 3.456172 16 6 0 -1.476041 7.894215 5.808499 17 6 0 -2.183967 7.277352 8.050534 18 6 0 -0.864697 7.031787 7.769194 19 6 0 2.980430 4.692426 11.260083 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115398 6.360248 10.059251 22 6 0 0.815454 5.786603 10.908682 23 6 0 2.015177 5.282121 10.387267 24 6 0 2.268703 5.360176 9.011579 25 6 0 1.328065 5.933184 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289380 1.978348 28 6 0 1.299983 9.719842 0.665839 29 6 0 0.336204 10.505663 0.054434 30 6 0 -0.782284 10.869042 0.796881 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000110 11.862378 6.079623 33 1 0 0.813084 12.606165 3.508437 34 1 0 0.897909 7.979767 5.329481 35 1 0 -2.211509 8.977346 4.142497 36 1 0 -2.733963 7.070000 8.957328 37 1 0 -1.029297 6.766898 10.479609 38 1 0 0.623723 5.734064 11.974925 39 1 0 3.197096 4.969564 8.608830 40 1 0 1.518926 5.987311 7.104942 41 1 0 1.958320 8.675348 2.423473 42 1 0 0.459784 10.823359 -0.974727 43 1 0 -1.569055 11.481934 0.371087 44 1 0 -0.941546 11.084415 4.839242 45 1 0 -0.251311 10.109646 6.148735 46 1 0 -0.485295 6.498883 3.638160 47 1 0 -2.260644 6.517206 3.635762 48 1 0 -1.365693 7.427317 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595337 2.844277 0.000000 6 N 5.931243 5.179520 6.185469 3.081464 1.348543 7 N 7.626801 5.319526 5.638919 4.495704 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683417 13.135875 9.004149 10.161681 10 C 7.211652 5.837834 6.159986 4.060482 2.081029 11 C 6.590659 4.012438 5.246332 3.808648 1.344522 12 C 4.083922 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002819 5.874924 2.437448 3.842884 15 C 3.712543 3.806203 5.595028 2.957312 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973068 5.919762 18 C 2.540638 6.346787 8.770155 4.068364 5.337648 19 C 8.183165 11.567598 12.236827 7.970186 9.162856 20 C 3.979676 7.629917 9.467176 4.744726 6.048309 21 C 4.695247 8.721915 10.824739 6.068925 7.046830 22 C 6.069245 9.946395 11.620037 6.954919 7.955425 23 C 6.759229 10.210639 11.198750 6.757105 7.996382 24 C 6.292592 9.301323 9.892997 5.599124 7.131981 25 C 4.977816 7.982387 8.956415 4.461152 6.108878 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998996 6.912950 6.801794 4.784024 3.123134 33 H 6.771970 3.404831 5.057448 4.299502 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286119 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843495 37 H 4.419104 8.734629 11.356662 6.573157 7.301779 38 H 6.765907 10.809681 12.669615 7.977233 8.806549 39 H 7.118196 9.739909 9.729610 5.785941 7.456337 40 H 4.922003 7.361008 7.944926 3.610092 5.607046 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364214 2.554670 4.507669 5.765411 5.434791 44 H 4.146813 2.310691 6.149883 3.359350 2.072128 45 H 3.494279 3.840547 6.765635 2.719232 2.043495 46 H 4.204404 4.648733 5.471383 2.622365 5.176809 47 H 3.462203 4.386494 6.569981 3.940045 5.954571 48 H 4.608834 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430788 0.000000 9 N 9.176370 11.265806 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952857 0.000000 11 C 2.201438 1.321502 5.663094 11.335827 2.085608 12 C 2.431695 3.599831 3.369527 10.035430 3.470162 13 C 3.293633 4.409100 2.965390 10.001753 4.286427 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734115 6.925392 3.169173 10.357327 6.776802 16 C 4.710962 6.426965 1.304380 8.888125 5.982036 17 C 6.029217 8.036144 2.305425 7.756021 7.344984 18 C 5.241760 7.365719 1.377540 6.858431 6.547676 19 C 8.243805 10.390862 6.482208 1.162479 9.105158 20 C 5.630244 7.867183 2.461140 5.389747 6.854080 21 C 6.547440 8.799053 3.730690 4.829850 7.727841 22 C 7.270582 9.521333 4.875024 3.508335 8.343761 23 C 7.190351 9.401632 5.085704 2.591206 8.170470 24 C 6.363433 8.532984 4.248314 3.508902 7.345059 25 C 5.530797 7.726945 2.867741 4.831009 6.645700 26 C 4.018075 4.363503 4.421553 11.335313 4.647520 27 C 4.390323 4.473169 5.177615 11.501021 4.770031 28 C 5.474352 5.047074 6.526874 12.814192 5.615350 29 C 6.166020 5.501318 7.202010 13.905226 6.287942 30 C 5.907631 5.408162 6.683547 13.778271 6.194972 31 C 4.902433 4.858708 5.358713 12.559586 5.424192 32 H 2.100209 2.150289 6.356992 9.658082 1.081901 33 H 3.230214 2.148926 6.155770 12.279132 3.145715 34 H 3.253734 5.037935 1.905805 8.155853 4.394667 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899150 8.925831 3.349426 7.712848 8.199218 37 H 6.919639 9.125025 4.072026 5.633691 8.124392 38 H 8.103943 10.335558 5.833616 3.490935 9.145892 39 H 6.619691 8.676789 4.888205 3.492330 7.480716 40 H 5.115306 7.205786 2.520770 5.645355 6.206814 41 H 4.181897 4.544955 4.920265 10.692397 4.576219 42 H 7.113277 6.226660 8.275345 14.906663 7.112557 43 H 6.704515 6.077654 7.445160 14.691757 6.963788 44 H 3.259600 3.955547 4.080062 10.965155 4.116279 45 H 2.520738 4.186082 2.760405 9.208929 3.749351 46 H 5.634849 6.959442 2.985556 9.629297 6.662824 47 H 6.634149 7.914827 3.468627 10.540055 7.738668 48 H 6.076901 6.932243 4.175804 11.318457 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206969 4.782694 4.811619 3.912248 4.669266 18 C 6.669426 4.379724 4.263872 3.667461 4.342952 19 C 10.374489 8.959073 8.918725 8.913584 9.256461 20 C 7.386163 5.359543 5.275985 4.929740 5.473938 21 C 8.379402 6.405356 6.522825 6.142210 6.763190 22 C 9.258872 7.483817 7.588405 7.339769 7.878742 23 C 9.256717 7.670924 7.619976 7.537287 7.927647 24 C 8.367815 6.824721 6.587818 6.593384 6.867910 25 C 7.390179 5.626433 5.332666 5.231826 5.558180 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724038 3.582629 2.532698 3.619724 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653907 29 C 4.687413 5.081946 4.350881 5.121834 5.093092 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660613 3.108405 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585497 4.860576 5.904336 34 H 4.397150 2.661771 1.921872 2.470083 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668860 37 H 8.625172 6.561833 6.816833 6.309126 7.040321 38 H 10.098556 8.346831 8.551263 8.271036 8.857019 39 H 8.614949 7.279900 6.928029 7.069133 7.210632 40 H 6.837078 5.136347 4.614014 4.607222 4.787268 41 H 4.018562 3.823989 2.724626 3.859935 3.813267 42 H 5.519594 6.129949 5.434746 6.172661 6.057182 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068702 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281013 6.755768 27 C 4.868255 7.229969 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846384 8.739471 29 C 6.573671 8.983922 8.545613 12.897761 9.538755 30 C 5.869175 8.214647 7.958924 12.719560 9.088156 31 C 4.527892 6.852971 6.606900 11.479948 7.760433 32 H 6.768165 7.946683 7.060851 8.904220 7.157136 33 H 5.721264 7.616378 7.214063 11.287722 8.079081 34 H 2.423307 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033579 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264779 9.746489 6.893090 42 H 7.638027 10.050816 9.622183 13.915192 10.609144 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376762 5.133199 5.001432 9.872518 6.121807 45 H 2.554185 3.920955 3.532046 8.118885 4.475628 46 H 2.763856 4.791716 4.182508 8.565527 5.078147 47 H 2.689339 4.480392 4.393031 9.430215 5.579035 48 H 3.434342 5.703695 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070155 9.021930 7.912586 6.702588 27 C 8.693269 9.599853 9.351821 8.128868 7.044980 28 C 10.076028 10.982757 10.710324 9.465541 8.406252 29 C 10.839039 11.845417 11.699222 10.509093 9.368452 30 C 10.323055 11.429456 11.446178 10.350719 9.120965 31 C 8.969707 10.100018 10.178245 9.135210 7.873584 32 H 7.940295 8.389093 8.111445 7.339807 6.831434 33 H 9.098721 10.063303 10.119534 9.214540 8.156726 34 H 5.101015 5.995352 5.840102 4.722200 3.528035 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244094 9.036025 8.656745 7.381723 6.399161 42 H 11.916327 12.911654 12.736541 11.525834 10.407193 43 H 11.054650 12.213254 12.312930 11.263320 10.000927 44 H 7.088636 8.245723 8.555081 7.776953 6.541105 45 H 5.419279 6.517958 6.812277 6.091289 4.901662 46 H 6.433230 7.420228 7.299543 6.144493 4.914647 47 H 6.774063 7.930418 8.086464 7.124121 5.812669 48 H 7.825987 8.928258 8.927684 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600292 6.417959 7.181071 7.194816 33 H 3.148148 3.671630 4.080232 4.070584 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294818 8.306224 9.593913 10.024531 9.210574 37 H 8.335449 9.139985 10.509781 11.159177 10.518737 38 H 10.049575 10.624844 12.009961 12.843244 12.381176 39 H 8.134058 8.165229 9.447502 10.583515 10.567207 40 H 5.881337 6.107115 7.445922 8.457186 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402154 48 H 2.662842 3.187460 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026035 4.972621 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850881 8.751904 8.539384 5.213391 5.205144 37 H 9.141963 8.403495 9.278397 5.631074 6.814888 38 H 11.035671 9.149361 10.906101 7.019992 8.938923 39 H 9.429207 7.385974 9.487634 5.010161 8.078580 40 H 7.113757 6.459409 7.565863 2.740037 5.624280 41 H 3.368894 5.262461 4.235568 3.170676 4.520368 42 H 3.389605 7.960987 4.837559 6.929718 6.060491 43 H 2.135754 7.984216 4.096516 6.552614 4.572662 44 H 2.806491 5.154002 2.676844 3.641808 2.556951 45 H 4.104420 4.599068 3.786386 2.555047 3.024809 46 H 4.246074 7.405854 6.245119 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725284 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202800 8.801668 10.082784 7.316149 5.416157 42 H 11.087535 12.242306 13.914786 11.558735 9.475768 43 H 9.723461 11.167144 13.133747 11.532023 9.223410 44 H 6.023862 7.103689 9.055069 8.290328 6.096538 45 H 4.826096 5.525911 7.338657 6.660631 4.587124 46 H 5.803122 6.868275 8.444911 6.372314 4.036977 47 H 5.371096 6.958219 8.858585 7.544105 5.157629 48 H 6.700428 8.105733 9.917366 8.081582 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762127 4.404014 47 H 4.891511 6.870246 5.982049 4.903854 4.822663 48 H 3.550619 5.129052 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594780531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000021 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3276. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3276. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2856 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000053 0.000000623 0.000000199 2 9 0.000000312 0.000001070 0.000000641 3 9 -0.000000331 0.000000497 -0.000000048 4 8 -0.000000114 0.000000013 -0.000000158 5 7 0.000000697 -0.000000030 0.000000300 6 7 0.000000743 -0.000000605 0.000000413 7 7 0.000000768 -0.000000472 0.000000483 8 7 -0.000000248 0.000000036 -0.000000050 9 7 -0.000000491 -0.000002017 -0.000001157 10 6 0.000000825 -0.000000748 0.000000315 11 6 0.000000817 0.000000060 0.000000542 12 6 0.000000438 0.000000088 0.000000376 13 6 0.000000084 0.000000350 0.000000154 14 6 -0.000000134 0.000000615 0.000000150 15 6 -0.000000548 0.000000763 -0.000000085 16 6 -0.000000116 0.000000370 -0.000000010 17 6 0.000000024 0.000000178 -0.000000026 18 6 -0.000000131 -0.000000220 -0.000000044 19 6 -0.000000130 -0.000001885 -0.000000716 20 6 -0.000000215 -0.000000507 -0.000000324 21 6 -0.000000108 -0.000000699 -0.000000497 22 6 -0.000000266 -0.000001027 -0.000000506 23 6 -0.000000462 -0.000001244 -0.000000827 24 6 -0.000000464 -0.000001128 -0.000000971 25 6 -0.000000444 -0.000000724 -0.000000531 26 6 0.000000027 0.000000564 0.000000223 27 6 -0.000000114 0.000000421 0.000000018 28 6 -0.000000177 0.000000612 0.000000161 29 6 -0.000000024 0.000000994 0.000000354 30 6 0.000000143 0.000001128 0.000000514 31 6 0.000000124 0.000000931 0.000000462 32 1 0.000000905 -0.000001036 0.000000258 33 1 0.000000851 0.000000218 0.000000740 34 1 -0.000000203 -0.000000117 -0.000000089 35 1 -0.000000008 0.000000894 0.000000328 36 1 0.000000005 0.000000138 0.000000040 37 1 0.000000077 -0.000000549 -0.000000180 38 1 -0.000000030 -0.000001248 -0.000000497 39 1 -0.000000566 -0.000001334 -0.000000904 40 1 -0.000000487 -0.000000633 -0.000000563 41 1 -0.000000265 0.000000156 -0.000000135 42 1 -0.000000049 0.000001138 0.000000409 43 1 0.000000242 0.000001402 0.000000726 44 1 0.000000584 0.000000427 0.000000564 45 1 0.000000463 0.000000035 0.000000385 46 1 -0.000000689 0.000000541 -0.000000292 47 1 -0.000000688 0.000000976 -0.000000117 48 1 -0.000000573 0.000000986 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000054 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= 3.37D-11 DEPred=-8.74D-12 R=-3.85D+00 Trust test=-3.85D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00291 0.00322 0.00412 0.00578 Eigenvalues --- 0.00808 0.00963 0.01143 0.01387 0.01634 Eigenvalues --- 0.01806 0.01918 0.02045 0.02076 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02188 0.02192 Eigenvalues --- 0.02198 0.02211 0.02220 0.02229 0.02237 Eigenvalues --- 0.02246 0.02262 0.02272 0.02295 0.02421 Eigenvalues --- 0.02497 0.02516 0.03259 0.04641 0.04681 Eigenvalues --- 0.04963 0.05172 0.05466 0.05554 0.05593 Eigenvalues --- 0.05831 0.05965 0.06728 0.06906 0.07300 Eigenvalues --- 0.07446 0.08586 0.08604 0.09801 0.12726 Eigenvalues --- 0.15020 0.15573 0.15772 0.15853 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16020 0.16077 0.16165 0.16811 0.18337 Eigenvalues --- 0.18994 0.19394 0.20786 0.22024 0.22201 Eigenvalues --- 0.22408 0.22925 0.23270 0.23416 0.23954 Eigenvalues --- 0.24384 0.24687 0.24808 0.24917 0.25023 Eigenvalues --- 0.25111 0.25270 0.25804 0.26058 0.27267 Eigenvalues --- 0.27751 0.29516 0.29810 0.30847 0.31485 Eigenvalues --- 0.32885 0.33745 0.34458 0.34511 0.34556 Eigenvalues --- 0.34683 0.34716 0.34817 0.35333 0.35419 Eigenvalues --- 0.35420 0.35471 0.35491 0.35494 0.35634 Eigenvalues --- 0.35798 0.35912 0.35980 0.36525 0.36937 Eigenvalues --- 0.40276 0.40377 0.41075 0.42112 0.42441 Eigenvalues --- 0.42996 0.44415 0.45516 0.45955 0.46719 Eigenvalues --- 0.46895 0.46954 0.47568 0.47770 0.48106 Eigenvalues --- 0.48414 0.48941 0.49566 0.51330 0.52245 Eigenvalues --- 0.52766 0.54082 0.54528 0.56542 0.59610 Eigenvalues --- 0.63011 0.68228 1.26439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.73346490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77539926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 -0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 0.00000 0.00000 0.00000 0.00000 -0.82493 D7 -2.92424 -0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13408 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0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.431590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976632 6.695422 2 9 0 -1.994689 10.815153 2.800200 3 9 0 2.387083 9.360054 -0.035985 4 8 0 1.081036 8.426379 4.479690 5 7 0 1.111795 11.204134 5.090490 6 7 0 2.122534 10.931644 5.940622 7 7 0 2.691085 12.623275 4.552747 8 7 0 -0.489726 7.380857 6.490456 9 7 0 3.765531 4.212344 11.970362 10 6 0 3.042667 11.807436 5.578794 11 6 0 1.467779 12.209666 4.272004 12 6 0 -0.110352 10.433931 5.116218 13 6 0 -0.055247 9.193680 4.184281 14 6 0 -1.352901 8.342859 4.379057 15 6 0 -1.366154 7.118958 3.456166 16 6 0 -1.476037 7.894204 5.808493 17 6 0 -2.183961 7.277360 8.050533 18 6 0 -0.864694 7.031784 7.769191 19 6 0 2.980422 4.692411 11.260084 20 6 0 0.122873 6.437167 8.679379 21 6 0 -0.115368 6.360309 10.059257 22 6 0 0.815481 5.786661 10.908690 23 6 0 2.015172 5.282110 10.387267 24 6 0 2.268670 5.360103 9.011569 25 6 0 1.328036 5.933115 8.170861 26 6 0 0.069025 9.646631 2.734899 27 6 0 1.185427 9.289389 1.978351 28 6 0 1.299994 9.719856 0.665845 29 6 0 0.336213 10.505674 0.054439 30 6 0 -0.782279 10.869044 0.796883 31 6 0 -0.894948 10.438596 2.108466 32 1 0 4.000099 11.862403 6.079606 33 1 0 0.813036 12.606194 3.508467 34 1 0 0.897913 7.979761 5.329478 35 1 0 -2.211505 8.977331 4.142488 36 1 0 -2.733954 7.070013 8.957330 37 1 0 -1.029241 6.767015 10.479620 38 1 0 0.623773 5.734173 11.974939 39 1 0 3.197038 4.969438 8.608816 40 1 0 1.518874 5.987195 7.104925 41 1 0 1.958332 8.675359 2.423476 42 1 0 0.459795 10.823374 -0.974720 43 1 0 -1.569051 11.481934 0.371090 44 1 0 -0.941557 11.084399 4.839248 45 1 0 -0.251310 10.109633 6.148737 46 1 0 -0.485280 6.498874 3.638158 47 1 0 -2.260628 6.517192 3.635751 48 1 0 -1.365675 7.427305 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916346 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634434 4.241110 4.792581 0.000000 5 N 5.441381 3.879044 5.595332 2.844283 0.000000 6 N 5.931238 5.179513 6.185444 3.081460 1.348543 7 N 7.626783 5.319512 5.638926 4.495724 2.190271 8 N 2.553702 5.260922 7.401870 2.757460 4.375182 9 N 9.342804 12.683419 13.135883 9.004153 10.161697 10 C 7.211643 5.837822 6.159968 4.060489 2.081029 11 C 6.590637 4.012426 5.246349 3.808669 1.344522 12 C 4.083904 3.009983 5.825426 2.419677 1.444825 13 C 4.031216 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874926 2.437447 3.842884 15 C 3.712553 3.806207 5.595034 2.957311 5.049744 16 C 1.734623 4.225017 7.157537 2.930452 4.262398 17 C 1.713047 6.333862 9.519655 4.973065 5.919748 18 C 2.540638 6.346782 8.770158 4.068363 5.337644 19 C 8.183164 11.567599 12.236834 7.970190 9.162870 20 C 3.979676 7.629913 9.467179 4.744726 6.048310 21 C 4.695248 8.721892 10.824724 6.068904 7.046788 22 C 6.069246 9.946376 11.620025 6.954902 7.955392 23 C 6.759227 10.210638 11.198756 6.757107 7.996393 24 C 6.292589 9.301340 9.893021 5.599148 7.132035 25 C 4.977813 7.982405 8.956440 4.461179 6.108935 26 C 5.260876 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654734 28 C 7.588176 4.075548 1.343050 4.033168 4.670759 29 C 7.835389 3.614981 2.350891 4.945814 5.143072 30 C 6.922487 2.342247 3.607710 4.796000 4.704770 31 C 5.602179 1.352672 4.066159 3.684594 3.674988 32 H 7.998992 6.912939 6.801767 4.784028 3.123134 33 H 6.771941 3.404818 5.057488 4.299529 2.134907 34 H 4.096820 4.775338 5.736814 0.977314 3.240285 35 H 2.843562 2.286118 6.225201 3.355306 4.111166 36 H 2.447720 7.244504 10.599482 6.036815 6.843478 37 H 4.419106 8.734587 11.356631 6.573120 7.301697 38 H 6.765910 10.809651 12.669593 7.977207 8.806491 39 H 7.118193 9.739941 9.729652 5.785982 7.456426 40 H 4.921998 7.361044 7.944971 3.610150 5.607148 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869087 4.502731 2.595567 5.990168 6.112026 43 H 7.364207 2.554670 4.507669 5.765411 5.434782 44 H 4.146786 2.310692 6.149886 3.359350 2.072127 45 H 3.494263 3.840551 6.765632 2.719229 2.043496 46 H 4.204413 4.648737 5.471393 2.622365 5.176813 47 H 3.462220 4.386496 6.569987 3.940044 5.954572 48 H 4.608843 3.468016 4.877593 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442331 6.430802 0.000000 9 N 9.176393 11.265843 7.627323 0.000000 10 C 1.320824 1.357194 5.736159 9.952894 0.000000 11 C 2.201438 1.321502 5.663104 11.335852 2.085608 12 C 2.431695 3.599831 3.369527 10.035432 3.470162 13 C 3.293628 4.409107 2.965391 10.001756 4.286427 14 C 4.606402 5.891176 2.475585 10.044272 5.723957 15 C 5.734112 6.925401 3.169170 10.357323 6.776804 16 C 4.710967 6.426968 1.304380 8.888125 5.982042 17 C 6.029214 8.036131 2.305425 7.756019 7.344980 18 C 5.241765 7.365721 1.377540 6.858430 6.547683 19 C 8.243826 10.390895 6.482208 1.162479 9.105191 20 C 5.630253 7.867194 2.461140 5.389747 6.854094 21 C 6.547401 8.799010 3.730684 4.829851 7.727803 22 C 7.270552 9.521302 4.875019 3.508336 8.343733 23 C 7.190369 9.401659 5.085704 2.591206 8.170498 24 C 6.363501 8.533066 4.248318 3.508903 7.345143 25 C 5.530866 7.727024 2.867747 4.831009 6.645782 26 C 4.018062 4.363506 4.421554 11.335317 4.647512 27 C 4.390304 4.473178 5.177617 11.501026 4.770020 28 C 5.474329 5.047077 6.526876 12.814198 5.615334 29 C 6.165999 5.501312 7.202012 13.905231 6.287923 30 C 5.907614 5.408151 6.683547 13.778275 6.194954 31 C 4.902420 4.858700 5.358713 12.559589 5.424179 32 H 2.100209 2.150289 6.357010 9.658128 1.081901 33 H 3.230214 2.148926 6.155777 12.279154 3.145715 34 H 3.253738 5.037956 1.905806 8.155857 4.394681 35 H 5.082964 6.123448 3.320573 10.941009 6.138305 36 H 6.899145 8.925813 3.349426 7.712843 8.199210 37 H 6.919560 9.124934 4.072015 5.633693 8.124307 38 H 8.103886 10.335495 5.833610 3.490935 9.145832 39 H 6.619797 8.676918 4.888212 3.492330 7.480848 40 H 5.115426 7.205918 2.520781 5.645356 6.206950 41 H 4.181878 4.544972 4.920269 10.692404 4.576212 42 H 7.113254 6.226652 8.275347 14.906669 7.112535 43 H 6.704499 6.077637 7.445160 14.691760 6.963769 44 H 3.259603 3.955541 4.080056 10.965154 4.116279 45 H 2.520744 4.186081 2.760404 9.208927 3.749354 46 H 5.634846 6.959458 2.985551 9.629291 6.662830 47 H 6.634149 7.914834 3.468624 10.540050 7.738672 48 H 6.076894 6.932250 4.175801 11.318451 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379863 1.552341 0.000000 14 C 4.787473 2.541636 1.563887 0.000000 15 C 5.883203 3.914314 2.559903 1.532918 0.000000 16 C 5.445187 2.965561 2.518997 1.503243 2.479218 17 C 7.206950 4.782677 4.811613 3.912248 4.669274 18 C 6.669423 4.379714 4.263869 3.667461 4.342954 19 C 10.374511 8.959075 8.918727 8.913584 9.256457 20 C 7.386167 5.359536 5.275983 4.929739 5.473937 21 C 8.379358 6.405315 6.522803 6.142203 6.763197 22 C 9.258838 7.483783 7.588387 7.339763 7.878747 23 C 9.256733 7.670923 7.619977 7.537286 7.927644 24 C 8.367881 6.824752 6.587839 6.593389 6.867898 25 C 7.390244 5.626468 5.332689 5.231831 5.558168 26 C 3.299751 2.514497 1.523586 2.534748 2.994844 27 C 3.724055 3.582629 2.532698 3.619726 3.661321 28 C 4.385395 4.722796 3.806959 4.766752 4.653913 29 C 4.687417 5.081946 4.350881 5.121836 5.093098 30 C 4.351608 4.392888 3.848361 4.420316 4.634203 31 C 3.660610 3.108405 2.562015 3.123687 3.613630 32 H 3.130601 4.456956 5.211542 6.628248 7.627541 33 H 1.081162 2.855913 3.585511 4.860580 5.904351 34 H 4.397169 2.661772 1.921872 2.470082 3.062071 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125447 5.740503 5.870897 4.948538 5.668870 37 H 8.625083 6.561761 6.816792 6.309113 7.040333 38 H 10.098494 8.346779 8.551235 8.271028 8.857028 39 H 8.615055 7.279955 6.928065 7.069142 7.210614 40 H 6.837192 5.136418 4.614062 4.607233 4.787245 41 H 4.018585 3.823988 2.724627 3.859937 3.813271 42 H 5.519597 6.129948 5.434746 6.172662 6.057189 43 H 4.996905 5.073692 4.697673 5.095519 5.347375 44 H 2.718987 1.091202 2.188457 2.810164 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068718 4.220178 2.783012 2.168404 1.092503 47 H 6.834479 4.707049 3.511151 2.170146 1.092913 48 H 5.862985 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607119 5.695956 0.000000 20 C 3.594642 2.534334 1.468774 4.227269 0.000000 21 C 4.719454 3.025728 2.501354 3.715883 1.402402 22 C 5.975349 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428728 2.798542 24 C 5.541137 4.942205 3.762445 2.451167 2.423812 25 C 4.158061 3.762392 2.485251 3.716588 1.401812 26 C 3.860724 6.240621 5.749204 10.281016 6.755767 27 C 4.868256 7.229968 6.544738 10.512125 7.359888 28 C 6.122596 8.522755 7.897413 11.846390 8.739473 29 C 6.573672 8.983920 8.545612 12.897765 9.538755 30 C 5.869174 8.214643 7.958921 12.719563 9.088155 31 C 4.527891 6.852965 6.606897 11.479950 7.760431 32 H 6.768173 7.946683 7.060863 8.904262 7.157156 33 H 5.721260 7.616353 7.214055 11.287741 8.079080 34 H 2.423306 4.170786 3.155573 7.093348 3.768569 35 H 2.118879 4.261863 4.330361 9.796776 5.699572 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825931 2.737570 2.728297 4.581539 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183340 5.881610 4.632052 2.674489 3.407301 40 H 3.779803 4.033569 2.685853 4.591071 2.151789 41 H 4.885021 7.125782 6.264781 9.746495 6.893092 42 H 7.638027 10.050814 9.622183 13.915197 10.609145 43 H 6.515045 8.776697 8.662093 13.614900 9.866100 44 H 3.376751 5.133174 5.001416 9.872515 6.121795 45 H 2.554182 3.920936 3.532034 8.118882 4.475618 46 H 2.763855 4.791723 4.182509 8.565521 5.078145 47 H 2.689341 4.480406 4.393036 9.430211 5.579037 48 H 3.434343 5.703702 5.399227 10.233800 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029952 9.070138 9.021932 7.912607 6.702610 27 C 8.693251 9.599839 9.351825 8.128891 7.045004 28 C 10.076011 10.982743 10.710328 9.465564 8.406275 29 C 10.839021 11.845402 11.699225 10.509114 9.368474 30 C 10.323034 11.429439 11.446179 10.350739 9.120985 31 C 8.969685 10.100000 10.178246 9.135229 7.873604 32 H 7.940260 8.389069 8.111482 7.339903 6.831525 33 H 9.098674 10.063266 10.119546 9.214600 8.156784 34 H 5.100997 5.995338 5.840104 4.722222 3.528062 35 H 6.800790 8.069975 8.397423 7.540840 6.166310 36 H 2.928296 4.248916 5.272145 5.287058 4.290785 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393704 2.142599 1.084234 41 H 8.244079 9.036013 8.656750 7.381748 6.399188 42 H 11.916309 12.911639 12.736544 11.525855 10.407215 43 H 11.054629 12.213236 12.312931 11.263339 10.000946 44 H 7.088590 8.245686 8.555075 7.776978 6.541133 45 H 5.419232 6.517919 6.812272 6.091317 4.901695 46 H 6.433238 7.420233 7.299537 6.144476 4.914630 47 H 6.774082 7.930432 8.086461 7.124101 5.812648 48 H 7.825992 8.928260 8.927679 7.816087 6.534619 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616944 5.600275 6.417935 7.181045 7.194794 33 H 3.148170 3.671665 4.080266 4.070608 3.593800 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294813 8.306222 9.593912 10.024528 9.210569 37 H 8.335410 9.139950 10.509747 11.159141 10.518699 38 H 10.049548 10.624820 12.009936 12.843218 12.381148 39 H 8.134095 8.165269 9.447541 10.583553 10.567242 40 H 5.881382 6.107162 7.445967 8.457227 8.301756 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929891 4.986182 4.051229 45 H 3.459953 4.486551 5.711443 6.135349 5.431480 46 H 3.321370 3.651464 4.732502 5.438046 5.221057 47 H 4.004024 4.723066 5.635196 5.956289 5.402158 48 H 2.662845 3.187463 3.923784 4.232164 3.844614 31 32 33 34 35 31 C 0.000000 32 H 6.462095 0.000000 33 H 3.094461 4.161893 0.000000 34 H 4.431156 5.026048 4.972642 0.000000 35 H 2.829463 7.117590 4.766390 3.474561 0.000000 36 H 7.850875 8.751901 8.539353 5.213388 5.205144 37 H 9.141923 8.403413 9.278306 5.631042 6.814872 38 H 11.035643 9.149303 10.906037 7.019969 8.938913 39 H 9.429241 7.386121 9.487732 5.010197 8.078591 40 H 7.113797 6.459553 7.565967 2.740095 5.624293 41 H 3.368894 5.262447 4.235608 3.170677 4.520368 42 H 3.389605 7.960958 4.837581 6.929719 6.060490 43 H 2.135754 7.984194 4.096515 6.552613 4.572661 44 H 2.806493 5.154002 2.676832 3.641806 2.556947 45 H 4.104422 4.599072 3.786381 2.555045 3.024815 46 H 4.246080 7.405858 6.245142 2.639472 3.062180 47 H 4.424375 8.587224 6.821991 3.870944 2.512266 48 H 3.062527 7.870425 5.725301 3.736989 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305477 0.000000 38 H 4.707947 2.456664 0.000000 39 H 6.301631 4.959095 4.305497 0.000000 40 H 4.763449 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801637 10.082761 7.316192 5.416208 42 H 11.087533 12.242270 13.914760 11.558773 9.475808 43 H 9.723454 11.167105 13.133718 11.532057 9.223447 44 H 6.023835 7.103611 9.055014 8.290377 6.096597 45 H 4.826076 5.525831 7.338600 6.660683 4.587193 46 H 5.803131 6.868289 8.444921 6.372290 4.036945 47 H 5.371112 6.958251 8.858609 7.544073 5.157587 48 H 6.700437 8.105740 9.917371 8.081567 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986163 4.529483 0.000000 45 H 4.562590 7.194355 6.082833 1.772392 0.000000 46 H 3.490527 6.393208 6.056333 4.762126 4.404013 47 H 4.891515 6.870252 5.982053 4.903849 4.822664 48 H 3.550620 5.129059 4.541989 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592163465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000036 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 802. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 802. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3638 725. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000048 0.000000533 0.000000317 2 9 0.000000372 0.000001033 0.000000613 3 9 -0.000000278 0.000000460 -0.000000083 4 8 -0.000000057 -0.000000046 -0.000000170 5 7 0.000000563 -0.000000184 0.000000521 6 7 0.000000530 -0.000000401 0.000000220 7 7 0.000001170 -0.000000359 0.000000495 8 7 -0.000000103 -0.000000013 -0.000000236 9 7 -0.000000454 -0.000002039 -0.000001133 10 6 0.000000809 -0.000000744 0.000000304 11 6 0.000000697 -0.000000260 0.000000634 12 6 0.000000576 0.000000197 0.000000318 13 6 0.000000030 0.000000493 0.000000142 14 6 -0.000000210 0.000000429 0.000000082 15 6 -0.000000544 0.000000883 -0.000000058 16 6 -0.000000199 0.000000476 0.000000174 17 6 -0.000000161 0.000000223 -0.000000017 18 6 -0.000000142 -0.000000053 -0.000000187 19 6 -0.000000511 -0.000001630 -0.000001049 20 6 -0.000000187 -0.000000551 -0.000000445 21 6 -0.000000080 -0.000000728 -0.000000280 22 6 -0.000000058 -0.000001196 -0.000000575 23 6 -0.000000292 -0.000001348 -0.000000721 24 6 -0.000000439 -0.000001106 -0.000000613 25 6 -0.000000385 -0.000000733 -0.000000581 26 6 0.000000024 0.000000534 0.000000235 27 6 -0.000000147 0.000000397 0.000000091 28 6 -0.000000251 0.000000677 0.000000127 29 6 0.000000018 0.000000960 0.000000342 30 6 0.000000124 0.000001115 0.000000600 31 6 0.000000073 0.000000957 0.000000472 32 1 0.000000906 -0.000001022 0.000000246 33 1 0.000000821 0.000000290 0.000000660 34 1 -0.000000122 -0.000000193 -0.000000043 35 1 -0.000000018 0.000000889 0.000000334 36 1 -0.000000065 0.000000112 0.000000031 37 1 0.000000017 -0.000000604 -0.000000176 38 1 -0.000000089 -0.000001273 -0.000000564 39 1 -0.000000594 -0.000001255 -0.000000929 40 1 -0.000000449 -0.000000571 -0.000000587 41 1 -0.000000268 0.000000139 -0.000000119 42 1 -0.000000056 0.000001138 0.000000405 43 1 0.000000247 0.000001403 0.000000712 44 1 0.000000581 0.000000442 0.000000625 45 1 0.000000467 0.000000029 0.000000314 46 1 -0.000000671 0.000000542 -0.000000285 47 1 -0.000000674 0.000000978 -0.000000118 48 1 -0.000000569 0.000000978 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000057 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= 3.59D-11 DEPred=-2.43D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00300 0.00322 0.00416 0.00598 Eigenvalues --- 0.00801 0.00957 0.01129 0.01396 0.01633 Eigenvalues --- 0.01806 0.01918 0.02043 0.02076 0.02080 Eigenvalues --- 0.02139 0.02149 0.02179 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02220 0.02230 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02419 Eigenvalues --- 0.02497 0.02515 0.03255 0.04635 0.04682 Eigenvalues --- 0.04921 0.05162 0.05467 0.05556 0.05592 Eigenvalues --- 0.05793 0.05948 0.06731 0.06902 0.07293 Eigenvalues --- 0.07448 0.08565 0.08605 0.09783 0.12737 Eigenvalues --- 0.15092 0.15575 0.15762 0.15833 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16020 0.16077 0.16168 0.16833 0.18244 Eigenvalues --- 0.18972 0.19391 0.20785 0.22015 0.22092 Eigenvalues --- 0.22359 0.22923 0.23265 0.23408 0.23963 Eigenvalues --- 0.24362 0.24690 0.24806 0.24919 0.25024 Eigenvalues --- 0.25111 0.25277 0.25807 0.26028 0.27312 Eigenvalues --- 0.27763 0.29521 0.29828 0.30867 0.31489 Eigenvalues --- 0.32897 0.33745 0.34453 0.34511 0.34552 Eigenvalues --- 0.34657 0.34713 0.34816 0.35332 0.35418 Eigenvalues --- 0.35419 0.35474 0.35491 0.35495 0.35639 Eigenvalues --- 0.35797 0.35921 0.35980 0.36514 0.36936 Eigenvalues --- 0.40269 0.40377 0.41031 0.42106 0.42441 Eigenvalues --- 0.43002 0.44391 0.45515 0.45944 0.46727 Eigenvalues --- 0.46891 0.46956 0.47575 0.47775 0.48106 Eigenvalues --- 0.48432 0.48971 0.49526 0.51247 0.52224 Eigenvalues --- 0.52682 0.54068 0.54504 0.56561 0.59608 Eigenvalues --- 0.63068 0.68209 1.26418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.76191351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73864253D-03 Quartic linear search produced a step of -0.81627. Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 -0.00000 0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 -0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 -0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 -0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 -0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 -0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 -0.00000 0.00000 -0.00000 2.73032 R10 2.49600 0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 -0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.04450 0.00000 -0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 -0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 -0.00000 0.00000 -0.00000 2.06243 R21 2.95532 0.00000 -0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 -0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 0.00000 2.77558 R32 2.69990 -0.00000 -0.00000 0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 0.00000 2.64904 R35 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 -0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 -0.00000 0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 0.00000 2.62820 R49 2.04874 0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 0.00000 1.56490 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.459309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976642 6.695428 2 9 0 -1.994692 10.815157 2.800198 3 9 0 2.387072 9.360041 -0.035991 4 8 0 1.081032 8.426381 4.479689 5 7 0 1.111802 11.204131 5.090490 6 7 0 2.122529 10.931644 5.940638 7 7 0 2.691114 12.623245 4.552740 8 7 0 -0.489728 7.380864 6.490459 9 7 0 3.765539 4.212352 11.970359 10 6 0 3.042676 11.807419 5.578805 11 6 0 1.467807 12.209644 4.271990 12 6 0 -0.110351 10.433937 5.116214 13 6 0 -0.055250 9.193684 4.184280 14 6 0 -1.352905 8.342865 4.379061 15 6 0 -1.366164 7.118964 3.456171 16 6 0 -1.476039 7.894213 5.808497 17 6 0 -2.183962 7.277368 8.050538 18 6 0 -0.864695 7.031790 7.769194 19 6 0 2.980428 4.692418 11.260082 20 6 0 0.122872 6.437171 8.679380 21 6 0 -0.115392 6.360258 10.059252 22 6 0 0.815459 5.786611 10.908683 23 6 0 2.015176 5.282116 10.387266 24 6 0 2.268696 5.360161 9.011576 25 6 0 1.328060 5.933172 8.170869 26 6 0 0.069020 9.646630 2.734897 27 6 0 1.185420 9.289383 1.978348 28 6 0 1.299986 9.719847 0.665840 29 6 0 0.336206 10.505666 0.054434 30 6 0 -0.782284 10.869041 0.796879 31 6 0 -0.894952 10.438596 2.108463 32 1 0 4.000102 11.862385 6.079627 33 1 0 0.813076 12.606167 3.508439 34 1 0 0.897910 7.979766 5.329479 35 1 0 -2.211508 8.977340 4.142494 36 1 0 -2.733955 7.070025 8.957336 37 1 0 -1.029286 6.766918 10.479612 38 1 0 0.623732 5.734080 11.974927 39 1 0 3.197085 4.969539 8.608826 40 1 0 1.518917 5.987292 7.104939 41 1 0 1.958324 8.675353 2.423473 42 1 0 0.459787 10.823363 -0.974726 43 1 0 -1.569056 11.481931 0.371086 44 1 0 -0.941550 11.084410 4.839240 45 1 0 -0.251314 10.109642 6.148734 46 1 0 -0.485290 6.498880 3.638159 47 1 0 -2.260639 6.517199 3.635761 48 1 0 -1.365690 7.427310 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634434 4.241110 4.792580 0.000000 5 N 5.441382 3.879052 5.595336 2.844278 0.000000 6 N 5.931228 5.179521 6.185467 3.081465 1.348543 7 N 7.626785 5.319527 5.638918 4.495706 2.190271 8 N 2.553702 5.260923 7.401869 2.757461 4.375178 9 N 9.342806 12.683420 13.135878 9.004152 10.161687 10 C 7.211636 5.837834 6.159984 4.060483 2.081029 11 C 6.590643 4.012439 5.246331 3.808650 1.344522 12 C 4.083908 3.009983 5.825426 2.419676 1.444825 13 C 4.031217 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437448 3.842884 15 C 3.712551 3.806204 5.595033 2.957312 5.049743 16 C 1.734623 4.225019 7.157536 2.930451 4.262395 17 C 1.713046 6.333865 9.519655 4.973065 5.919747 18 C 2.540639 6.346785 8.770157 4.068364 5.337642 19 C 8.183166 11.567600 12.236830 7.970189 9.162861 20 C 3.979676 7.629916 9.467178 4.744727 6.048307 21 C 4.695247 8.721912 10.824738 6.068922 7.046822 22 C 6.069245 9.946394 11.620036 6.954917 7.955420 23 C 6.759229 10.210641 11.198753 6.757107 7.996385 24 C 6.292592 9.301326 9.893003 5.599129 7.131991 25 C 4.977816 7.982390 8.956421 4.461157 6.108887 26 C 5.260877 2.372472 3.623992 2.357430 3.010319 27 C 6.418400 3.621675 2.346598 2.648090 3.654738 28 C 7.588176 4.075548 1.343050 4.033168 4.670765 29 C 7.835390 3.614981 2.350891 4.945814 5.143079 30 C 6.922489 2.342247 3.607710 4.796000 4.704779 31 C 5.602181 1.352672 4.066159 3.684594 3.674996 32 H 7.998981 6.912951 6.801792 4.784025 3.123134 33 H 6.771955 3.404832 5.057448 4.299504 2.134907 34 H 4.096820 4.775338 5.736814 0.977314 3.240277 35 H 2.843562 2.286119 6.225202 3.355306 4.111166 36 H 2.447719 7.244506 10.599482 6.036816 6.843477 37 H 4.419104 8.734624 11.356658 6.573153 7.301764 38 H 6.765908 10.809678 12.669613 7.977230 8.806539 39 H 7.118196 9.739915 9.729619 5.785949 7.456355 40 H 4.922003 7.361013 7.944935 3.610102 5.607062 41 H 6.555292 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112034 43 H 7.364209 2.554670 4.507669 5.765411 5.434791 44 H 4.146797 2.310692 6.149882 3.359350 2.072128 45 H 3.494262 3.840548 6.765634 2.719232 2.043495 46 H 4.204413 4.648733 5.471388 2.622365 5.176809 47 H 3.462216 4.386495 6.569987 3.940045 5.954572 48 H 4.608840 3.468011 4.877595 3.358152 5.253475 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442322 6.430791 0.000000 9 N 9.176377 11.265815 7.627323 0.000000 10 C 1.320824 1.357194 5.736147 9.952866 0.000000 11 C 2.201438 1.321502 5.663097 11.335834 2.085608 12 C 2.431695 3.599831 3.369529 10.035434 3.470162 13 C 3.293633 4.409101 2.965392 10.001756 4.286427 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734116 6.925394 3.169170 10.357324 6.776803 16 C 4.710960 6.426962 1.304380 8.888125 5.982034 17 C 6.029202 8.036128 2.305425 7.756022 7.344969 18 C 5.241754 7.365713 1.377540 6.858431 6.547671 19 C 8.243811 10.390869 6.482208 1.162479 9.105165 20 C 5.630242 7.867181 2.461140 5.389748 6.854078 21 C 6.547430 8.799043 3.730690 4.829851 7.727831 22 C 7.270575 9.521326 4.875023 3.508336 8.343754 23 C 7.190354 9.401637 5.085704 2.591206 8.170474 24 C 6.363446 8.532997 4.248314 3.508903 7.345073 25 C 5.530807 7.726956 2.867741 4.831009 6.645712 26 C 4.018076 4.363504 4.421554 11.335316 4.647521 27 C 4.390323 4.473170 5.177617 11.501023 4.770031 28 C 5.474351 5.047074 6.526876 12.814195 5.615349 29 C 6.166020 5.501317 7.202012 13.905229 6.287942 30 C 5.907631 5.408162 6.683548 13.778274 6.194972 31 C 4.902433 4.858709 5.358714 12.559589 5.424192 32 H 2.100209 2.150289 6.356995 9.658092 1.081901 33 H 3.230214 2.148926 6.155772 12.279138 3.145715 34 H 3.253735 5.037937 1.905806 8.155856 4.394669 35 H 5.082962 6.123449 3.320573 10.941009 6.138305 36 H 6.899131 8.925811 3.349426 7.712848 8.199198 37 H 6.919622 9.125008 4.072026 5.633691 8.124373 38 H 8.103932 10.335547 5.833616 3.490935 9.145880 39 H 6.619713 8.676812 4.888205 3.492331 7.480741 40 H 5.115326 7.205806 2.520770 5.645355 6.206836 41 H 4.181897 4.544955 4.920268 10.692400 4.576219 42 H 7.113276 6.226659 8.275347 14.906666 7.112556 43 H 6.704515 6.077654 7.445161 14.691760 6.963788 44 H 3.259600 3.955546 4.080064 10.965159 4.116279 45 H 2.520738 4.186082 2.760407 9.208933 3.749351 46 H 5.634849 6.959444 2.985554 9.629294 6.662825 47 H 6.634149 7.914828 3.468623 10.540050 7.738669 48 H 6.076903 6.932246 4.175802 11.318454 6.976684 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541636 1.563887 0.000000 15 C 5.883194 3.914314 2.559903 1.532918 0.000000 16 C 5.445184 2.965562 2.518998 1.503243 2.479219 17 C 7.206954 4.782682 4.811614 3.912248 4.669272 18 C 6.669421 4.379719 4.263871 3.667461 4.342954 19 C 10.374495 8.959077 8.918728 8.913584 9.256458 20 C 7.386162 5.359541 5.275985 4.929740 5.473937 21 C 8.379394 6.405350 6.522823 6.142210 6.763191 22 C 9.258866 7.483813 7.588404 7.339768 7.878742 23 C 9.256720 7.670926 7.619978 7.537286 7.927645 24 C 8.367826 6.824728 6.587823 6.593384 6.867906 25 C 7.390189 5.626439 5.332670 5.231826 5.558176 26 C 3.299743 2.514497 1.523586 2.534748 2.994843 27 C 3.724038 3.582629 2.532698 3.619726 3.661319 28 C 4.385382 4.722796 3.806958 4.766752 4.653911 29 C 4.687413 5.081946 4.350881 5.121836 5.093096 30 C 4.351611 4.392888 3.848361 4.420316 4.634201 31 C 3.660614 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211544 6.628245 7.627541 33 H 1.081162 2.855913 3.585497 4.860576 5.904338 34 H 4.397151 2.661771 1.921872 2.470082 3.062074 35 H 4.899175 2.735812 2.167487 1.093491 2.153882 36 H 8.125451 5.740507 5.870899 4.948537 5.668868 37 H 8.625156 6.561822 6.816828 6.309126 7.040323 38 H 10.098546 8.346824 8.551260 8.271036 8.857020 39 H 8.614968 7.279911 6.928036 7.069134 7.210626 40 H 6.837096 5.136359 4.614021 4.607222 4.787262 41 H 4.018562 3.823988 2.724626 3.859937 3.813270 42 H 5.519594 6.129948 5.434746 6.172662 6.057187 43 H 4.996915 5.073692 4.697673 5.095519 5.347372 44 H 2.718993 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732534 4.175756 46 H 6.068704 4.220177 2.783011 2.168403 1.092503 47 H 6.834473 4.707049 3.511151 2.170146 1.092913 48 H 5.862978 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594642 2.534335 1.468774 4.227270 0.000000 21 C 4.719459 3.025723 2.501354 3.715883 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942210 3.762445 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860724 6.240622 5.749205 10.281016 6.755768 27 C 4.868255 7.229968 6.544739 10.512123 7.359888 28 C 6.122596 8.522756 7.897414 11.846387 8.739473 29 C 6.573672 8.983921 8.545613 12.897763 9.538756 30 C 5.869175 8.214644 7.958923 12.719562 9.088157 31 C 4.527891 6.852967 6.606899 11.479950 7.760433 32 H 6.768163 7.946667 7.060846 8.904228 7.157135 33 H 5.721261 7.616364 7.214058 11.287727 8.079079 34 H 2.423306 4.170786 3.155574 7.093348 3.768570 35 H 2.118879 4.261863 4.330361 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581538 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033579 2.685855 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746492 6.893091 42 H 7.638028 10.050815 9.622184 13.915195 10.609145 43 H 6.515046 8.776699 8.662095 13.614901 9.866102 44 H 3.376758 5.133185 5.001427 9.872521 6.121805 45 H 2.554181 3.920939 3.532039 8.118888 4.475626 46 H 2.763857 4.791723 4.182510 8.565524 5.078147 47 H 2.689340 4.480401 4.393033 9.430211 5.579034 48 H 3.434343 5.703700 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029970 9.070154 9.021932 7.912591 6.702592 27 C 8.693268 9.599852 9.351823 8.128873 7.044985 28 C 10.076027 10.982756 10.710326 9.465546 8.406257 29 C 10.839037 11.845416 11.699224 10.509097 9.368457 30 C 10.323052 11.429455 11.446180 10.350723 9.120968 31 C 8.969704 10.100016 10.178247 9.135214 7.873588 32 H 7.940285 8.389086 8.111451 7.339823 6.831447 33 H 9.098713 10.063297 10.119537 9.214550 8.156734 34 H 5.101013 5.995351 5.840103 4.722205 3.528040 35 H 6.800798 8.069981 8.397424 7.540834 6.166304 36 H 2.928286 4.248911 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244093 9.036025 8.656748 7.381729 6.399167 42 H 11.916325 12.911653 12.736543 11.525839 10.407198 43 H 11.054648 12.213252 12.312932 11.263324 10.000931 44 H 7.088630 8.245719 8.555082 7.776959 6.541111 45 H 5.419272 6.517953 6.812279 6.091296 4.901668 46 H 6.433232 7.420228 7.299540 6.144487 4.914643 47 H 6.774064 7.930418 8.086460 7.124114 5.812663 48 H 7.825988 8.928258 8.927682 7.816093 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616956 5.600292 6.417958 7.181070 7.194816 33 H 3.148149 3.671631 4.080232 4.070585 3.593792 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039805 4.996902 5.053599 4.100531 36 H 7.294814 8.306222 9.593912 10.024529 9.210569 37 H 8.335444 9.139981 10.509777 11.159173 10.518733 38 H 10.049572 10.624842 12.009958 12.843241 12.381173 39 H 8.134065 8.165237 9.447510 10.583523 10.567214 40 H 5.881345 6.107124 7.445931 8.457194 8.301723 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051226 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651460 4.732497 5.438040 5.221052 47 H 4.004023 4.723065 5.635196 5.956288 5.402158 48 H 2.662845 3.187465 3.923784 4.232162 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094456 4.161893 0.000000 34 H 4.431156 5.026038 4.972622 0.000000 35 H 2.829464 7.117589 4.766395 3.474561 0.000000 36 H 7.850876 8.751883 8.539366 5.213388 5.205142 37 H 9.141958 8.403476 9.278382 5.631070 6.814887 38 H 11.035668 9.149348 10.906092 7.019989 8.938922 39 H 9.429213 7.386001 9.487651 5.010168 8.078581 40 H 7.113764 6.459432 7.565879 2.740047 5.624281 41 H 3.368894 5.262461 4.235569 3.170676 4.520369 42 H 3.389605 7.960986 4.837559 6.929719 6.060492 43 H 2.135754 7.984216 4.096517 6.552614 4.572662 44 H 2.806491 5.154002 2.676843 3.641807 2.556950 45 H 4.104420 4.599068 3.786386 2.555047 3.024809 46 H 4.246075 7.405856 6.245121 2.639475 3.062180 47 H 4.424375 8.587221 6.821984 3.870944 2.512267 48 H 3.062524 7.870432 5.725287 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801665 10.082781 7.316158 5.416167 42 H 11.087533 12.242302 13.914783 11.558743 9.475775 43 H 9.723456 11.167140 13.133744 11.532030 9.223416 44 H 6.023845 7.103677 9.055063 8.290339 6.096548 45 H 4.826077 5.525898 7.338649 6.660643 4.587135 46 H 5.803132 6.868278 8.444912 6.372307 4.036970 47 H 5.371108 6.958224 8.858587 7.544095 5.157619 48 H 6.700434 8.105735 9.917366 8.081577 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772392 0.000000 46 H 3.490523 6.393203 6.056328 4.762127 4.404013 47 H 4.891515 6.870251 5.982052 4.903853 4.822661 48 H 3.550623 5.129057 4.541986 4.412032 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595566751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000022 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000037 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3167 2703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3048 2475. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000035 0.000000612 0.000000233 2 9 0.000000325 0.000001065 0.000000647 3 9 -0.000000331 0.000000479 -0.000000043 4 8 -0.000000135 -0.000000007 -0.000000094 5 7 0.000000593 -0.000000151 0.000000330 6 7 0.000000711 -0.000000602 0.000000290 7 7 0.000000875 -0.000000445 0.000000498 8 7 -0.000000067 0.000000019 -0.000000071 9 7 -0.000000421 -0.000002062 -0.000001095 10 6 0.000000845 -0.000000660 0.000000303 11 6 0.000000868 0.000000022 0.000000598 12 6 0.000000409 0.000000191 0.000000401 13 6 0.000000084 0.000000297 0.000000208 14 6 -0.000000167 0.000000590 0.000000121 15 6 -0.000000534 0.000000826 -0.000000085 16 6 -0.000000271 0.000000475 0.000000034 17 6 -0.000000076 0.000000100 -0.000000028 18 6 -0.000000163 -0.000000086 -0.000000112 19 6 -0.000000450 -0.000001682 -0.000001005 20 6 -0.000000217 -0.000000546 -0.000000384 21 6 -0.000000049 -0.000000642 -0.000000345 22 6 -0.000000140 -0.000001134 -0.000000526 23 6 -0.000000344 -0.000001310 -0.000000761 24 6 -0.000000432 -0.000001131 -0.000000754 25 6 -0.000000431 -0.000000831 -0.000000561 26 6 0.000000017 0.000000563 0.000000234 27 6 -0.000000127 0.000000415 0.000000046 28 6 -0.000000169 0.000000643 0.000000102 29 6 -0.000000025 0.000000972 0.000000371 30 6 0.000000138 0.000001128 0.000000544 31 6 0.000000122 0.000000932 0.000000445 32 1 0.000000896 -0.000001042 0.000000252 33 1 0.000000847 0.000000215 0.000000720 34 1 -0.000000143 -0.000000141 -0.000000153 35 1 -0.000000026 0.000000860 0.000000317 36 1 -0.000000034 0.000000108 0.000000024 37 1 0.000000056 -0.000000557 -0.000000183 38 1 -0.000000057 -0.000001249 -0.000000543 39 1 -0.000000596 -0.000001296 -0.000000918 40 1 -0.000000470 -0.000000591 -0.000000583 41 1 -0.000000264 0.000000139 -0.000000123 42 1 -0.000000051 0.000001138 0.000000406 43 1 0.000000248 0.000001401 0.000000726 44 1 0.000000566 0.000000416 0.000000588 45 1 0.000000469 0.000000059 0.000000358 46 1 -0.000000673 0.000000529 -0.000000278 47 1 -0.000000677 0.000000988 -0.000000115 48 1 -0.000000566 0.000000982 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000597 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 0.000000022 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= -7.14D-11 DEPred=-2.46D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00292 0.00322 0.00412 0.00579 Eigenvalues --- 0.00808 0.00961 0.01142 0.01389 0.01634 Eigenvalues --- 0.01806 0.01918 0.02046 0.02076 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02220 0.02229 0.02237 Eigenvalues --- 0.02245 0.02262 0.02272 0.02296 0.02421 Eigenvalues --- 0.02497 0.02516 0.03258 0.04640 0.04681 Eigenvalues --- 0.04954 0.05168 0.05468 0.05554 0.05594 Eigenvalues --- 0.05825 0.05966 0.06732 0.06910 0.07296 Eigenvalues --- 0.07445 0.08581 0.08604 0.09808 0.12731 Eigenvalues --- 0.15043 0.15576 0.15774 0.15851 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16078 0.16167 0.16814 0.18337 Eigenvalues --- 0.18987 0.19399 0.20807 0.22025 0.22184 Eigenvalues --- 0.22396 0.22928 0.23266 0.23411 0.23960 Eigenvalues --- 0.24371 0.24689 0.24800 0.24921 0.25020 Eigenvalues --- 0.25110 0.25274 0.25804 0.26050 0.27255 Eigenvalues --- 0.27755 0.29521 0.29813 0.30843 0.31481 Eigenvalues --- 0.32885 0.33740 0.34457 0.34510 0.34554 Eigenvalues --- 0.34680 0.34710 0.34818 0.35333 0.35419 Eigenvalues --- 0.35420 0.35472 0.35491 0.35495 0.35640 Eigenvalues --- 0.35799 0.35918 0.35980 0.36529 0.36944 Eigenvalues --- 0.40285 0.40383 0.41053 0.42112 0.42442 Eigenvalues --- 0.42994 0.44428 0.45515 0.45986 0.46727 Eigenvalues --- 0.46884 0.46955 0.47573 0.47773 0.48106 Eigenvalues --- 0.48433 0.48946 0.49537 0.51317 0.52199 Eigenvalues --- 0.52715 0.54082 0.54499 0.56545 0.59601 Eigenvalues --- 0.63019 0.68218 1.26440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.64855695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78060135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 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0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-1.388155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976626 6.695420 2 9 0 -1.994688 10.815157 2.800202 3 9 0 2.387079 9.360050 -0.035987 4 8 0 1.081034 8.426378 4.479690 5 7 0 1.111798 11.204132 5.090491 6 7 0 2.122536 10.931642 5.940624 7 7 0 2.691092 12.623268 4.552744 8 7 0 -0.489726 7.380860 6.490457 9 7 0 3.765535 4.212353 11.970363 10 6 0 3.042672 11.807430 5.578793 11 6 0 1.467785 12.209661 4.272002 12 6 0 -0.110351 10.433931 5.116219 13 6 0 -0.055247 9.193681 4.184281 14 6 0 -1.352902 8.342860 4.379058 15 6 0 -1.366156 7.118961 3.456165 16 6 0 -1.476038 7.894205 5.808493 17 6 0 -2.183964 7.277353 8.050531 18 6 0 -0.864695 7.031783 7.769191 19 6 0 2.980424 4.692418 11.260085 20 6 0 0.122872 6.437168 8.679378 21 6 0 -0.115373 6.360301 10.059256 22 6 0 0.815477 5.786656 10.908689 23 6 0 2.015173 5.282115 10.387267 24 6 0 2.268675 5.360115 9.011571 25 6 0 1.328039 5.933125 8.170862 26 6 0 0.069024 9.646631 2.734900 27 6 0 1.185425 9.289387 1.978351 28 6 0 1.299992 9.719854 0.665844 29 6 0 0.336212 10.505675 0.054439 30 6 0 -0.782279 10.869046 0.796885 31 6 0 -0.894948 10.438598 2.108467 32 1 0 4.000103 11.862396 6.079606 33 1 0 0.813043 12.606189 3.508464 34 1 0 0.897912 7.979761 5.329479 35 1 0 -2.211506 8.977334 4.142490 36 1 0 -2.733959 7.070002 8.957326 37 1 0 -1.029249 6.767000 10.479618 38 1 0 0.623767 5.734161 11.974937 39 1 0 3.197047 4.969458 8.608819 40 1 0 1.518880 5.987211 7.104927 41 1 0 1.958329 8.675356 2.423475 42 1 0 0.459793 10.823374 -0.974720 43 1 0 -1.569051 11.481937 0.371092 44 1 0 -0.941554 11.084400 4.839249 45 1 0 -0.251308 10.109633 6.148738 46 1 0 -0.485283 6.498877 3.638157 47 1 0 -2.260631 6.517194 3.635751 48 1 0 -1.365678 7.427309 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441388 3.879044 5.595333 2.844283 0.000000 6 N 5.931244 5.179513 6.185447 3.081461 1.348543 7 N 7.626790 5.319512 5.638924 4.495721 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375180 9 N 9.342804 12.683416 13.135880 9.004151 10.161690 10 C 7.211649 5.837823 6.159969 4.060488 2.081029 11 C 6.590644 4.012426 5.246346 3.808667 1.344522 12 C 4.083911 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874925 2.437447 3.842884 15 C 3.712550 3.806206 5.595032 2.957310 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333864 9.519655 4.973066 5.919753 18 C 2.540638 6.346783 8.770157 4.068363 5.337645 19 C 8.183164 11.567596 12.236833 7.970188 9.162864 20 C 3.979676 7.629913 9.467178 4.744725 6.048309 21 C 4.695248 8.721893 10.824725 6.068906 7.046791 22 C 6.069246 9.946377 11.620026 6.954904 7.955393 23 C 6.759227 10.210637 11.198754 6.757106 7.996388 24 C 6.292590 9.301336 9.893018 5.599144 7.132025 25 C 4.977813 7.982402 8.956436 4.461174 6.108925 26 C 5.260877 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670760 29 C 7.835389 3.614981 2.350891 4.945814 5.143072 30 C 6.922489 2.342247 3.607710 4.796000 4.704770 31 C 5.602181 1.352672 4.066159 3.684594 3.674988 32 H 7.998998 6.912939 6.801768 4.784027 3.123134 33 H 6.771948 3.404818 5.057483 4.299525 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240283 35 H 2.843563 2.286119 6.225200 3.355306 4.111166 36 H 2.447720 7.244507 10.599482 6.036817 6.843485 37 H 4.419106 8.734591 11.356634 6.573125 7.301706 38 H 6.765909 10.809653 12.669595 7.977209 8.806495 39 H 7.118193 9.739935 9.729646 5.785976 7.456411 40 H 4.921998 7.361039 7.944965 3.610141 5.607133 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869088 4.502731 2.595567 5.990168 6.112027 43 H 7.364209 2.554670 4.507669 5.765411 5.434782 44 H 4.146793 2.310692 6.149887 3.359350 2.072128 45 H 3.494270 3.840551 6.765632 2.719229 2.043495 46 H 4.204410 4.648736 5.471390 2.622363 5.176811 47 H 3.462214 4.386496 6.569985 3.940043 5.954572 48 H 4.608840 3.468015 4.877591 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442328 6.430799 0.000000 9 N 9.176385 11.265832 7.627323 0.000000 10 C 1.320824 1.357194 5.736156 9.952883 0.000000 11 C 2.201438 1.321502 5.663101 11.335844 2.085608 12 C 2.431695 3.599831 3.369525 10.035428 3.470162 13 C 3.293628 4.409106 2.965390 10.001753 4.286426 14 C 4.606403 5.891175 2.475585 10.044272 5.723956 15 C 5.734112 6.925399 3.169171 10.357325 6.776803 16 C 4.710968 6.426968 1.304381 8.888125 5.982042 17 C 6.029218 8.036136 2.305425 7.756020 7.344985 18 C 5.241765 7.365722 1.377540 6.858430 6.547684 19 C 8.243818 10.390885 6.482207 1.162479 9.105182 20 C 5.630251 7.867191 2.461140 5.389747 6.854092 21 C 6.547405 8.799015 3.730684 4.829851 7.727807 22 C 7.270554 9.521304 4.875020 3.508336 8.343734 23 C 7.190363 9.401651 5.085704 2.591206 8.170490 24 C 6.363488 8.533051 4.248318 3.508902 7.345128 25 C 5.530855 7.727011 2.867747 4.831009 6.645769 26 C 4.018063 4.363504 4.421553 11.335314 4.647512 27 C 4.390306 4.473175 5.177616 11.501024 4.770020 28 C 5.474332 5.047075 6.526875 12.814196 5.615334 29 C 6.166001 5.501310 7.202011 13.905229 6.287923 30 C 5.907615 5.408149 6.683547 13.778272 6.194955 31 C 4.902421 4.858699 5.358713 12.559587 5.424179 32 H 2.100209 2.150289 6.357007 9.658116 1.081901 33 H 3.230214 2.148926 6.155774 12.279146 3.145715 34 H 3.253737 5.037953 1.905805 8.155855 4.394679 35 H 5.082964 6.123447 3.320573 10.941008 6.138305 36 H 6.899152 8.925821 3.349426 7.712844 8.199217 37 H 6.919570 9.124946 4.072016 5.633693 8.124319 38 H 8.103891 10.335501 5.833610 3.490935 9.145838 39 H 6.619779 8.676897 4.888212 3.492330 7.480825 40 H 5.115408 7.205898 2.520780 5.645355 6.206930 41 H 4.181881 4.544968 4.920268 10.692401 4.576212 42 H 7.113256 6.226650 8.275346 14.906666 7.112536 43 H 6.704500 6.077637 7.445160 14.691758 6.963769 44 H 3.259603 3.955543 4.080055 10.965149 4.116279 45 H 2.520743 4.186081 2.760402 9.208922 3.749354 46 H 5.634845 6.959454 2.985554 9.629294 6.662828 47 H 6.634149 7.914832 3.468626 10.540053 7.738671 48 H 6.076895 6.932247 4.175802 11.318454 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379861 1.552342 0.000000 14 C 4.787472 2.541637 1.563887 0.000000 15 C 5.883200 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965561 2.518997 1.503243 2.479218 17 C 7.206956 4.782682 4.811614 3.912248 4.669271 18 C 6.669424 4.379715 4.263869 3.667461 4.342954 19 C 10.374503 8.959070 8.918725 8.913584 9.256459 20 C 7.386165 5.359535 5.275982 4.929739 5.473938 21 C 8.379362 6.405318 6.522804 6.142204 6.763197 22 C 9.258840 7.483785 7.588388 7.339764 7.878748 23 C 9.256727 7.670920 7.619975 7.537286 7.927646 24 C 8.367868 6.824745 6.587835 6.593388 6.867901 25 C 7.390233 5.626461 5.332685 5.231831 5.558171 26 C 3.299748 2.514497 1.523586 2.534748 2.994843 27 C 3.724052 3.582629 2.532698 3.619725 3.661319 28 C 4.385392 4.722796 3.806959 4.766751 4.653911 29 C 4.687415 5.081946 4.350881 5.121835 5.093096 30 C 4.351606 4.392887 3.848361 4.420316 4.634202 31 C 3.660609 3.108405 2.562015 3.123687 3.613630 32 H 3.130601 4.456956 5.211541 6.628247 7.627540 33 H 1.081162 2.855913 3.585508 4.860579 5.904348 34 H 4.397166 2.661771 1.921872 2.470082 3.062072 35 H 4.899173 2.735814 2.167488 1.093491 2.153882 36 H 8.125454 5.740509 5.870900 4.948538 5.668867 37 H 8.625093 6.561769 6.816797 6.309114 7.040331 38 H 10.098499 8.346783 8.551237 8.271029 8.857028 39 H 8.615037 7.279945 6.928059 7.069141 7.210619 40 H 6.837175 5.136407 4.614055 4.607232 4.787250 41 H 4.018582 3.823989 2.724626 3.859936 3.813269 42 H 5.519595 6.129948 5.434746 6.172661 6.057187 43 H 4.996904 5.073692 4.697673 5.095519 5.347374 44 H 2.718988 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068714 4.220177 2.783011 2.168403 1.092503 47 H 6.834477 4.707049 3.511151 2.170146 1.092913 48 H 5.862982 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719455 3.025728 2.501354 3.715883 1.402402 22 C 5.975349 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798542 24 C 5.541137 4.942205 3.762445 2.451167 2.423812 25 C 4.158061 3.762392 2.485251 3.716588 1.401812 26 C 3.860724 6.240622 5.749204 10.281014 6.755766 27 C 4.868255 7.229968 6.544738 10.512123 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739472 29 C 6.573672 8.983920 8.545612 12.897763 9.538754 30 C 5.869174 8.214644 7.958922 12.719561 9.088155 31 C 4.527891 6.852967 6.606897 11.479948 7.760430 32 H 6.768173 7.946688 7.060863 8.904251 7.157153 33 H 5.721260 7.616359 7.214056 11.287734 8.079079 34 H 2.423307 4.170787 3.155573 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825932 2.737570 2.728297 4.581539 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183340 5.881610 4.632052 2.674488 3.407301 40 H 3.779802 4.033570 2.685854 4.591071 2.151789 41 H 4.885020 7.125781 6.264780 9.746493 6.893091 42 H 7.638027 10.050815 9.622183 13.915195 10.609144 43 H 6.515045 8.776698 8.662093 13.614898 9.866100 44 H 3.376752 5.133178 5.001417 9.872511 6.121794 45 H 2.554183 3.920942 3.532035 8.118878 4.475618 46 H 2.763856 4.791721 4.182509 8.565524 5.078147 47 H 2.689340 4.480402 4.393035 9.430214 5.579038 48 H 3.434343 5.703700 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029954 9.070139 9.021930 7.912603 6.702607 27 C 8.693253 9.599840 9.351823 8.128887 7.045001 28 C 10.076013 10.982744 10.710326 9.465560 8.406272 29 C 10.839022 11.845403 11.699223 10.509111 9.368471 30 C 10.323036 11.429440 11.446178 10.350735 9.120982 31 C 8.969687 10.100001 10.178244 9.135226 7.873601 32 H 7.940265 8.389070 8.111473 7.339886 6.831510 33 H 9.098678 10.063268 10.119541 9.214589 8.156774 34 H 5.100999 5.995339 5.840102 4.722218 3.528057 35 H 6.800791 8.069976 8.397423 7.540839 6.166310 36 H 2.928295 4.248916 5.272146 5.287059 4.290786 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244080 9.036014 8.656749 7.381744 6.399183 42 H 11.916310 12.911640 12.736543 11.525852 10.407212 43 H 11.054630 12.213237 12.312929 11.263335 10.000943 44 H 7.088593 8.245687 8.555072 7.776971 6.541127 45 H 5.419235 6.517921 6.812268 6.091309 4.901688 46 H 6.433238 7.420234 7.299540 6.144481 4.914634 47 H 6.774080 7.930432 8.086463 7.124106 5.812652 48 H 7.825992 8.928261 8.927681 7.816090 6.534622 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616944 5.600275 6.417936 7.181046 7.194794 33 H 3.148166 3.671660 4.080261 4.070604 3.593797 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762260 4.039803 4.996901 5.053597 4.100529 36 H 7.294814 8.306223 9.593912 10.024529 9.210570 37 H 8.335414 9.139954 10.509751 11.159145 10.518702 38 H 10.049550 10.624822 12.009939 12.843220 12.381150 39 H 8.134089 8.165263 9.447536 10.583548 10.567237 40 H 5.881376 6.107156 7.445961 8.457222 8.301750 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929891 4.986183 4.051229 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732499 5.438043 5.221055 47 H 4.004023 4.723064 5.635194 5.956288 5.402157 48 H 2.662844 3.187462 3.923782 4.232162 3.844613 31 32 33 34 35 31 C 0.000000 32 H 6.462095 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026046 4.972639 0.000000 35 H 2.829463 7.117590 4.766390 3.474561 0.000000 36 H 7.850877 8.751909 8.539361 5.213389 5.205144 37 H 9.141927 8.403425 9.278316 5.631045 6.814874 38 H 11.035645 9.149308 10.906043 7.019971 8.938914 39 H 9.429236 7.386096 9.487716 5.010191 8.078590 40 H 7.113792 6.459532 7.565952 2.740087 5.624292 41 H 3.368894 5.262448 4.235603 3.170677 4.520368 42 H 3.389605 7.960959 4.837577 6.929719 6.060490 43 H 2.135754 7.984194 4.096513 6.552614 4.572661 44 H 2.806493 5.154002 2.676834 3.641806 2.556947 45 H 4.104422 4.599071 3.786381 2.555044 3.024816 46 H 4.246078 7.405856 6.245137 2.639473 3.062180 47 H 4.424375 8.587223 6.821989 3.870944 2.512267 48 H 3.062526 7.870424 5.725298 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707947 2.456664 0.000000 39 H 6.301632 4.959095 4.305496 0.000000 40 H 4.763450 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801640 10.082763 7.316186 5.416201 42 H 11.087533 12.242274 13.914762 11.558767 9.475803 43 H 9.723456 11.167109 13.133720 11.532052 9.223442 44 H 6.023841 7.103618 9.055017 8.290368 6.096588 45 H 4.826083 5.525840 7.338604 6.660672 4.587181 46 H 5.803128 6.868288 8.444921 6.372296 4.036951 47 H 5.371107 6.958248 8.858607 7.544079 5.157594 48 H 6.700434 8.105739 9.917372 8.081572 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477587 5.986163 4.529483 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393206 6.056332 4.762125 4.404013 47 H 4.891513 6.870250 5.982053 4.903850 4.822665 48 H 3.550618 5.129057 4.541988 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593443179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000036 0.000004 -0.000009 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2412 2234. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000017 0.000000586 0.000000277 2 9 0.000000337 0.000001054 0.000000625 3 9 -0.000000298 0.000000477 -0.000000071 4 8 -0.000000106 -0.000000030 -0.000000087 5 7 0.000000635 -0.000000181 0.000000519 6 7 0.000000545 -0.000000418 0.000000174 7 7 0.000001138 -0.000000369 0.000000520 8 7 -0.000000209 0.000000060 -0.000000234 9 7 -0.000000474 -0.000002028 -0.000001148 10 6 0.000000802 -0.000000761 0.000000354 11 6 0.000000674 -0.000000220 0.000000595 12 6 0.000000572 0.000000177 0.000000374 13 6 0.000000025 0.000000473 0.000000125 14 6 -0.000000171 0.000000566 0.000000128 15 6 -0.000000543 0.000000806 -0.000000071 16 6 -0.000000104 0.000000318 0.000000139 17 6 -0.000000130 0.000000190 0.000000043 18 6 -0.000000148 -0.000000100 -0.000000232 19 6 -0.000000425 -0.000001690 -0.000000972 20 6 -0.000000186 -0.000000541 -0.000000382 21 6 -0.000000089 -0.000000738 -0.000000287 22 6 -0.000000134 -0.000001141 -0.000000577 23 6 -0.000000284 -0.000001348 -0.000000721 24 6 -0.000000452 -0.000001114 -0.000000688 25 6 -0.000000370 -0.000000726 -0.000000598 26 6 0.000000042 0.000000543 0.000000216 27 6 -0.000000180 0.000000418 0.000000098 28 6 -0.000000206 0.000000640 0.000000131 29 6 -0.000000006 0.000000974 0.000000338 30 6 0.000000116 0.000001118 0.000000572 31 6 0.000000151 0.000000918 0.000000490 32 1 0.000000904 -0.000001018 0.000000249 33 1 0.000000811 0.000000287 0.000000635 34 1 -0.000000130 -0.000000132 -0.000000122 35 1 -0.000000018 0.000000876 0.000000333 36 1 -0.000000045 0.000000136 0.000000043 37 1 0.000000024 -0.000000591 -0.000000185 38 1 -0.000000086 -0.000001275 -0.000000547 39 1 -0.000000578 -0.000001264 -0.000000935 40 1 -0.000000460 -0.000000575 -0.000000574 41 1 -0.000000261 0.000000151 -0.000000129 42 1 -0.000000053 0.000001140 0.000000402 43 1 0.000000243 0.000001406 0.000000712 44 1 0.000000600 0.000000435 0.000000594 45 1 0.000000460 0.000000016 0.000000316 46 1 -0.000000695 0.000000546 -0.000000292 47 1 -0.000000683 0.000000975 -0.000000117 48 1 -0.000000572 0.000000975 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000597 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 0.000000040 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= 3.46D-11 DEPred=-1.39D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00300 0.00322 0.00415 0.00594 Eigenvalues --- 0.00801 0.00957 0.01133 0.01394 0.01634 Eigenvalues --- 0.01806 0.01918 0.02043 0.02076 0.02080 Eigenvalues --- 0.02139 0.02149 0.02179 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02220 0.02230 0.02237 Eigenvalues --- 0.02245 0.02262 0.02272 0.02296 0.02419 Eigenvalues --- 0.02497 0.02515 0.03255 0.04638 0.04682 Eigenvalues --- 0.04924 0.05164 0.05468 0.05556 0.05593 Eigenvalues --- 0.05796 0.05950 0.06734 0.06903 0.07294 Eigenvalues --- 0.07447 0.08567 0.08605 0.09790 0.12738 Eigenvalues --- 0.15086 0.15580 0.15767 0.15835 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16078 0.16169 0.16821 0.18257 Eigenvalues --- 0.18987 0.19391 0.20815 0.22019 0.22108 Eigenvalues --- 0.22362 0.22926 0.23270 0.23407 0.23967 Eigenvalues --- 0.24354 0.24686 0.24799 0.24921 0.25021 Eigenvalues --- 0.25111 0.25281 0.25807 0.26035 0.27287 Eigenvalues --- 0.27769 0.29523 0.29828 0.30854 0.31482 Eigenvalues --- 0.32903 0.33738 0.34454 0.34510 0.34554 Eigenvalues --- 0.34657 0.34707 0.34817 0.35333 0.35419 Eigenvalues --- 0.35419 0.35474 0.35490 0.35495 0.35643 Eigenvalues --- 0.35797 0.35928 0.35980 0.36522 0.36944 Eigenvalues --- 0.40271 0.40385 0.41026 0.42108 0.42444 Eigenvalues --- 0.43004 0.44400 0.45515 0.45959 0.46727 Eigenvalues --- 0.46895 0.46957 0.47576 0.47776 0.48105 Eigenvalues --- 0.48444 0.48980 0.49495 0.51252 0.52177 Eigenvalues --- 0.52651 0.54071 0.54478 0.56562 0.59615 Eigenvalues --- 0.63089 0.68217 1.26428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.50083243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74193824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 0.00000 0.00000 -0.00000 -0.00000 2.11983 A78 2.08260 -0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 0.00000 0.00000 -0.82493 D7 -2.92424 0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 -0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 0.00000 0.00000 -0.00000 -0.00000 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D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.754674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976633 6.695426 2 9 0 -1.994690 10.815162 2.800200 3 9 0 2.387068 9.360033 -0.035992 4 8 0 1.081031 8.426383 4.479691 5 7 0 1.111806 11.204132 5.090489 6 7 0 2.122532 10.931644 5.940637 7 7 0 2.691121 12.623242 4.552736 8 7 0 -0.489728 7.380869 6.490462 9 7 0 3.765541 4.212358 11.970359 10 6 0 3.042681 11.807417 5.578803 11 6 0 1.467813 12.209643 4.271987 12 6 0 -0.110349 10.433940 5.116215 13 6 0 -0.055250 9.193686 4.184282 14 6 0 -1.352906 8.342869 4.379063 15 6 0 -1.366166 7.118968 3.456172 16 6 0 -1.476040 7.894215 5.808499 17 6 0 -2.183966 7.277356 8.050535 18 6 0 -0.864697 7.031788 7.769194 19 6 0 2.980429 4.692422 11.260082 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115397 6.360250 10.059251 22 6 0 0.815455 5.786604 10.908682 23 6 0 2.015176 5.282118 10.387266 24 6 0 2.268701 5.360172 9.011577 25 6 0 1.328063 5.933181 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185418 9.289381 1.978348 28 6 0 1.299983 9.719842 0.665840 29 6 0 0.336204 10.505663 0.054434 30 6 0 -0.782284 10.869040 0.796880 31 6 0 -0.894952 10.438598 2.108464 32 1 0 4.000107 11.862381 6.079625 33 1 0 0.813083 12.606165 3.508435 34 1 0 0.897909 7.979768 5.329481 35 1 0 -2.211509 8.977345 4.142497 36 1 0 -2.733961 7.070006 8.957330 37 1 0 -1.029294 6.766902 10.479610 38 1 0 0.623725 5.734066 11.974925 39 1 0 3.197093 4.969558 8.608829 40 1 0 1.518924 5.987307 7.104941 41 1 0 1.958321 8.675349 2.423474 42 1 0 0.459784 10.823358 -0.974727 43 1 0 -1.569055 11.481931 0.371086 44 1 0 -0.941547 11.084415 4.839241 45 1 0 -0.251312 10.109646 6.148735 46 1 0 -0.485293 6.498883 3.638161 47 1 0 -2.260641 6.517204 3.635762 48 1 0 -1.365692 7.427315 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441393 3.879051 5.595337 2.844277 0.000000 6 N 5.931239 5.179520 6.185469 3.081464 1.348543 7 N 7.626797 5.319526 5.638919 4.495704 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375176 9 N 9.342805 12.683418 13.135875 9.004150 10.161684 10 C 7.211648 5.837834 6.159987 4.060481 2.081029 11 C 6.590655 4.012438 5.246331 3.808648 1.344522 12 C 4.083919 3.009983 5.825427 2.419676 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002819 5.874925 2.437448 3.842884 15 C 3.712545 3.806203 5.595029 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333870 9.519654 4.973067 5.919759 18 C 2.540638 6.346787 8.770155 4.068364 5.337647 19 C 8.183165 11.567599 12.236828 7.970187 9.162859 20 C 3.979676 7.629917 9.467176 4.744726 6.048310 21 C 4.695247 8.721915 10.824738 6.068924 7.046830 22 C 6.069245 9.946396 11.620036 6.954918 7.955426 23 C 6.759229 10.210640 11.198750 6.757106 7.996385 24 C 6.292592 9.301324 9.892998 5.599126 7.131985 25 C 4.977816 7.982388 8.956416 4.461153 6.108882 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835391 3.614981 2.350891 4.945814 5.143080 30 C 6.922492 2.342247 3.607710 4.796000 4.704779 31 C 5.602185 1.352672 4.066159 3.684594 3.674995 32 H 7.998992 6.912951 6.801795 4.784024 3.123134 33 H 6.771967 3.404832 5.057447 4.299502 2.134907 34 H 4.096821 4.775338 5.736813 0.977314 3.240276 35 H 2.843563 2.286119 6.225201 3.355306 4.111167 36 H 2.447718 7.244513 10.599481 6.036818 6.843492 37 H 4.419104 8.734628 11.356661 6.573156 7.301777 38 H 6.765907 10.809681 12.669614 7.977232 8.806548 39 H 7.118196 9.739911 9.729611 5.785943 7.456343 40 H 4.922003 7.361009 7.944927 3.610094 5.607051 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112035 43 H 7.364213 2.554670 4.507669 5.765411 5.434791 44 H 4.146810 2.310691 6.149883 3.359350 2.072128 45 H 3.494275 3.840547 6.765634 2.719232 2.043495 46 H 4.204406 4.648733 5.471383 2.622365 5.176808 47 H 3.462207 4.386494 6.569981 3.940045 5.954571 48 H 4.608836 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442320 6.430789 0.000000 9 N 9.176374 11.265810 7.627323 0.000000 10 C 1.320824 1.357194 5.736145 9.952861 0.000000 11 C 2.201438 1.321502 5.663095 11.335831 2.085608 12 C 2.431694 3.599831 3.369529 10.035433 3.470162 13 C 3.293633 4.409100 2.965391 10.001754 4.286427 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734115 6.925392 3.169172 10.357325 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029213 8.036141 2.305425 7.756022 7.344981 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243808 10.390865 6.482208 1.162479 9.105161 20 C 5.630244 7.867183 2.461140 5.389748 6.854080 21 C 6.547439 8.799052 3.730690 4.829850 7.727840 22 C 7.270582 9.521333 4.875023 3.508335 8.343760 23 C 7.190353 9.401635 5.085704 2.591206 8.170472 24 C 6.363438 8.532988 4.248314 3.508903 7.345064 25 C 5.530801 7.726949 2.867741 4.831009 6.645704 26 C 4.018076 4.363504 4.421553 11.335314 4.647521 27 C 4.390324 4.473169 5.177615 11.501021 4.770032 28 C 5.474353 5.047074 6.526874 12.814192 5.615351 29 C 6.166021 5.501318 7.202010 13.905226 6.287943 30 C 5.907632 5.408163 6.683547 13.778272 6.194973 31 C 4.902433 4.858709 5.358713 12.559587 5.424192 32 H 2.100209 2.150289 6.356993 9.658087 1.081901 33 H 3.230214 2.148926 6.155771 12.279136 3.145715 34 H 3.253734 5.037935 1.905805 8.155854 4.394668 35 H 5.082962 6.123450 3.320573 10.941009 6.138306 36 H 6.899146 8.925827 3.349427 7.712848 8.199214 37 H 6.919636 9.125023 4.072026 5.633691 8.124388 38 H 8.103942 10.335558 5.833616 3.490935 9.145891 39 H 6.619698 8.676795 4.888205 3.492330 7.480724 40 H 5.115312 7.205791 2.520770 5.645355 6.206820 41 H 4.181898 4.544955 4.920265 10.692397 4.576220 42 H 7.113277 6.226660 8.275345 14.906663 7.112558 43 H 6.704515 6.077655 7.445160 14.691758 6.963789 44 H 3.259600 3.955547 4.080064 10.965158 4.116279 45 H 2.520738 4.186082 2.760407 9.208932 3.749351 46 H 5.634848 6.959441 2.985555 9.629295 6.662824 47 H 6.634149 7.914827 3.468625 10.540052 7.738668 48 H 6.076902 6.932243 4.175803 11.318455 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206966 4.782692 4.811618 3.912248 4.669267 18 C 6.669426 4.379724 4.263872 3.667461 4.342952 19 C 10.374492 8.959076 8.918726 8.913584 9.256459 20 C 7.386164 5.359544 5.275985 4.929740 5.473937 21 C 8.379402 6.405356 6.522825 6.142210 6.763189 22 C 9.258872 7.483817 7.588405 7.339769 7.878741 23 C 9.256719 7.670927 7.619977 7.537286 7.927646 24 C 8.367819 6.824724 6.587819 6.593384 6.867908 25 C 7.390182 5.626436 5.332667 5.231825 5.558178 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724038 3.582629 2.532698 3.619725 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653907 29 C 4.687413 5.081946 4.350881 5.121834 5.093092 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660613 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860576 5.904336 34 H 4.397150 2.661772 1.921872 2.470082 3.062074 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125467 5.740519 5.870903 4.948537 5.668862 37 H 8.625170 6.561832 6.816832 6.309126 7.040321 38 H 10.098556 8.346831 8.551263 8.271036 8.857018 39 H 8.614955 7.279904 6.928031 7.069133 7.210629 40 H 6.837083 5.136351 4.614016 4.607221 4.787266 41 H 4.018561 3.823989 2.724626 3.859935 3.813267 42 H 5.519594 6.129948 5.434746 6.172661 6.057183 43 H 4.996915 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221131 45 H 3.299629 1.091391 2.176350 2.732535 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281014 6.755768 27 C 4.868255 7.229968 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739471 29 C 6.573671 8.983922 8.545613 12.897761 9.538755 30 C 5.869175 8.214647 7.958924 12.719561 9.088156 31 C 4.527892 6.852971 6.606900 11.479948 7.760433 32 H 6.768164 7.946679 7.060850 8.904223 7.157136 33 H 5.721264 7.616376 7.214063 11.287725 8.079082 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885019 7.125780 6.264779 9.746489 6.893090 42 H 7.638027 10.050816 9.622183 13.915192 10.609144 43 H 6.515046 8.776702 8.662096 13.614899 9.866102 44 H 3.376762 5.133197 5.001432 9.872521 6.121808 45 H 2.554184 3.920952 3.532045 8.118888 4.475630 46 H 2.763856 4.791717 4.182508 8.565525 5.078146 47 H 2.689339 4.480394 4.393030 9.430212 5.579034 48 H 3.434342 5.703696 5.399226 10.233803 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070155 9.021931 7.912587 6.702589 27 C 8.693268 9.599853 9.351821 8.128868 7.044981 28 C 10.076028 10.982757 10.710324 9.465542 8.406252 29 C 10.839039 11.845417 11.699222 10.509093 9.368453 30 C 10.323054 11.429456 11.446178 10.350720 9.120965 31 C 8.969706 10.100018 10.178246 9.135211 7.873585 32 H 7.940293 8.389093 8.111448 7.339812 6.831438 33 H 9.098721 10.063303 10.119536 9.214544 8.156729 34 H 5.101015 5.995352 5.840102 4.722202 3.528037 35 H 6.800798 8.069982 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287070 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036025 8.656745 7.381724 6.399162 42 H 11.916327 12.911654 12.736541 11.525834 10.407194 43 H 11.054650 12.213254 12.312931 11.263321 10.000928 44 H 7.088636 8.245724 8.555083 7.776956 6.541108 45 H 5.419279 6.517959 6.812279 6.091292 4.901665 46 H 6.433229 7.420226 7.299540 6.144490 4.914645 47 H 6.774062 7.930416 8.086462 7.124118 5.812666 48 H 7.825987 8.928257 8.927682 7.816095 6.534627 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600293 6.417960 7.181072 7.194817 33 H 3.148148 3.671629 4.080231 4.070584 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294817 8.306223 9.593912 10.024530 9.210573 37 H 8.335448 9.139984 10.509780 11.159176 10.518736 38 H 10.049575 10.624844 12.009960 12.843244 12.381176 39 H 8.134059 8.165230 9.447503 10.583516 10.567208 40 H 5.881339 6.107116 7.445924 8.457187 8.301717 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662843 3.187461 3.923779 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026036 4.972621 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850880 8.751899 8.539381 5.213390 5.205143 37 H 9.141962 8.403491 9.278396 5.631073 6.814888 38 H 11.035671 9.149359 10.906101 7.019991 8.938923 39 H 9.429208 7.385982 9.487639 5.010163 8.078580 40 H 7.113758 6.459415 7.565867 2.740039 5.624280 41 H 3.368894 5.262462 4.235567 3.170676 4.520368 42 H 3.389605 7.960989 4.837558 6.929718 6.060491 43 H 2.135754 7.984217 4.096516 6.552613 4.572662 44 H 2.806491 5.154002 2.676844 3.641808 2.556951 45 H 4.104420 4.599067 3.786387 2.555048 3.024809 46 H 4.246074 7.405854 6.245119 2.639476 3.062180 47 H 4.424373 8.587221 6.821982 3.870945 2.512267 48 H 3.062522 7.870430 5.725284 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801667 10.082783 7.316151 5.416159 42 H 11.087534 12.242305 13.914785 11.558736 9.475769 43 H 9.723460 11.167144 13.133747 11.532024 9.223411 44 H 6.023860 7.103688 9.055070 8.290332 6.096541 45 H 4.826093 5.525910 7.338657 6.660636 4.587128 46 H 5.803124 6.868275 8.444910 6.372311 4.036974 47 H 5.371099 6.958219 8.858584 7.544101 5.157626 48 H 6.700429 8.105733 9.917365 8.081580 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490519 6.393199 6.056326 4.762128 4.404014 47 H 4.891511 6.870246 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541983 4.412032 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594776485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000037 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2401 568. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000082 0.000000612 0.000000182 2 9 0.000000315 0.000001071 0.000000635 3 9 -0.000000333 0.000000495 -0.000000051 4 8 -0.000000112 0.000000005 -0.000000210 5 7 0.000000712 -0.000000019 0.000000278 6 7 0.000000725 -0.000000559 0.000000398 7 7 0.000000754 -0.000000417 0.000000395 8 7 -0.000000282 0.000000027 -0.000000044 9 7 -0.000000444 -0.000002041 -0.000001116 10 6 0.000000816 -0.000000827 0.000000380 11 6 0.000000819 0.000000023 0.000000607 12 6 0.000000443 0.000000075 0.000000387 13 6 0.000000090 0.000000359 0.000000161 14 6 -0.000000135 0.000000621 0.000000144 15 6 -0.000000538 0.000000760 -0.000000085 16 6 -0.000000071 0.000000405 0.000000004 17 6 0.000000024 0.000000173 -0.000000043 18 6 -0.000000109 -0.000000198 -0.000000046 19 6 -0.000000358 -0.000001754 -0.000000919 20 6 -0.000000229 -0.000000503 -0.000000341 21 6 -0.000000097 -0.000000727 -0.000000442 22 6 -0.000000096 -0.000001099 -0.000000560 23 6 -0.000000406 -0.000001275 -0.000000761 24 6 -0.000000493 -0.000001136 -0.000000810 25 6 -0.000000377 -0.000000755 -0.000000514 26 6 0.000000021 0.000000556 0.000000230 27 6 -0.000000115 0.000000415 0.000000019 28 6 -0.000000173 0.000000609 0.000000171 29 6 -0.000000027 0.000001001 0.000000348 30 6 0.000000142 0.000001128 0.000000519 31 6 0.000000114 0.000000939 0.000000459 32 1 0.000000914 -0.000001020 0.000000249 33 1 0.000000872 0.000000208 0.000000749 34 1 -0.000000203 -0.000000132 -0.000000055 35 1 -0.000000008 0.000000895 0.000000330 36 1 0.000000004 0.000000126 0.000000050 37 1 0.000000053 -0.000000548 -0.000000186 38 1 -0.000000052 -0.000001252 -0.000000530 39 1 -0.000000589 -0.000001299 -0.000000908 40 1 -0.000000493 -0.000000612 -0.000000581 41 1 -0.000000262 0.000000152 -0.000000136 42 1 -0.000000048 0.000001134 0.000000411 43 1 0.000000244 0.000001401 0.000000728 44 1 0.000000571 0.000000435 0.000000559 45 1 0.000000459 0.000000046 0.000000388 46 1 -0.000000690 0.000000541 -0.000000293 47 1 -0.000000692 0.000000976 -0.000000117 48 1 -0.000000573 0.000000986 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000598 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 0.000000035 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= -2.32D-11 DEPred=-1.75D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00177 0.00294 0.00322 0.00412 0.00583 Eigenvalues --- 0.00806 0.00960 0.01138 0.01391 0.01634 Eigenvalues --- 0.01806 0.01919 0.02045 0.02076 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02220 0.02230 0.02237 Eigenvalues --- 0.02245 0.02262 0.02272 0.02296 0.02421 Eigenvalues --- 0.02497 0.02516 0.03258 0.04642 0.04682 Eigenvalues --- 0.04946 0.05166 0.05469 0.05555 0.05594 Eigenvalues --- 0.05821 0.05957 0.06736 0.06906 0.07297 Eigenvalues --- 0.07445 0.08581 0.08605 0.09802 0.12737 Eigenvalues --- 0.15060 0.15583 0.15773 0.15845 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16079 0.16168 0.16813 0.18310 Eigenvalues --- 0.19003 0.19397 0.20817 0.22024 0.22162 Eigenvalues --- 0.22377 0.22930 0.23273 0.23413 0.23965 Eigenvalues --- 0.24363 0.24678 0.24792 0.24922 0.25019 Eigenvalues --- 0.25112 0.25280 0.25806 0.26061 0.27235 Eigenvalues --- 0.27764 0.29522 0.29817 0.30840 0.31477 Eigenvalues --- 0.32889 0.33728 0.34457 0.34510 0.34556 Eigenvalues --- 0.34674 0.34702 0.34818 0.35334 0.35419 Eigenvalues --- 0.35420 0.35473 0.35491 0.35495 0.35645 Eigenvalues --- 0.35799 0.35925 0.35980 0.36529 0.36951 Eigenvalues --- 0.40279 0.40386 0.41034 0.42110 0.42444 Eigenvalues --- 0.42998 0.44419 0.45514 0.46005 0.46726 Eigenvalues --- 0.46887 0.46956 0.47577 0.47777 0.48105 Eigenvalues --- 0.48435 0.48955 0.49518 0.51266 0.52166 Eigenvalues --- 0.52676 0.54082 0.54474 0.56549 0.59618 Eigenvalues --- 0.63059 0.68232 1.26441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.02639069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77476898D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -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 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.252654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976629 6.695422 2 9 0 -1.994689 10.815158 2.800201 3 9 0 2.387076 9.360046 -0.035989 4 8 0 1.081034 8.426379 4.479690 5 7 0 1.111800 11.204132 5.090490 6 7 0 2.122535 10.931642 5.940627 7 7 0 2.691100 12.623260 4.552741 8 7 0 -0.489727 7.380863 6.490458 9 7 0 3.765536 4.212353 11.970362 10 6 0 3.042674 11.807426 5.578795 11 6 0 1.467793 12.209656 4.271997 12 6 0 -0.110350 10.433933 5.116217 13 6 0 -0.055248 9.193682 4.184281 14 6 0 -1.352903 8.342863 4.379059 15 6 0 -1.366159 7.118963 3.456168 16 6 0 -1.476038 7.894208 5.808495 17 6 0 -2.183964 7.277355 8.050533 18 6 0 -0.864695 7.031785 7.769192 19 6 0 2.980425 4.692419 11.260084 20 6 0 0.122872 6.437169 8.679379 21 6 0 -0.115381 6.360285 10.059254 22 6 0 0.815470 5.786639 10.908687 23 6 0 2.015174 5.282116 10.387268 24 6 0 2.268683 5.360133 9.011574 25 6 0 1.328047 5.933143 8.170865 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185423 9.289386 1.978350 28 6 0 1.299989 9.719851 0.665842 29 6 0 0.336209 10.505671 0.054437 30 6 0 -0.782281 10.869044 0.796883 31 6 0 -0.894950 10.438598 2.108466 32 1 0 4.000105 11.862392 6.079610 33 1 0 0.813054 12.606182 3.508456 34 1 0 0.897911 7.979763 5.329479 35 1 0 -2.211506 8.977337 4.142492 36 1 0 -2.733958 7.070005 8.957328 37 1 0 -1.029264 6.766968 10.479615 38 1 0 0.623753 5.734130 11.974934 39 1 0 3.197061 4.969489 8.608823 40 1 0 1.518895 5.987241 7.104932 41 1 0 1.958327 8.675354 2.423474 42 1 0 0.459790 10.823369 -0.974722 43 1 0 -1.569053 11.481935 0.371090 44 1 0 -0.941552 11.084404 4.839246 45 1 0 -0.251309 10.109637 6.148737 46 1 0 -0.485286 6.498878 3.638158 47 1 0 -2.260634 6.517197 3.635755 48 1 0 -1.365682 7.427310 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441389 3.879046 5.595334 2.844281 0.000000 6 N 5.931242 5.179515 6.185454 3.081462 1.348543 7 N 7.626791 5.319516 5.638922 4.495716 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375179 9 N 9.342805 12.683417 13.135880 9.004151 10.161689 10 C 7.211648 5.837826 6.159974 4.060486 2.081029 11 C 6.590646 4.012429 5.246342 3.808661 1.344522 12 C 4.083912 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333865 9.519655 4.973066 5.919754 18 C 2.540638 6.346784 8.770157 4.068363 5.337646 19 C 8.183164 11.567598 12.236833 7.970188 9.162863 20 C 3.979676 7.629914 9.467178 4.744726 6.048309 21 C 4.695248 8.721900 10.824730 6.068912 7.046804 22 C 6.069246 9.946383 11.620030 6.954909 7.955404 23 C 6.759228 10.210638 11.198754 6.757107 7.996388 24 C 6.292591 9.301333 9.893013 5.599138 7.132013 25 C 4.977814 7.982398 8.956431 4.461168 6.108912 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602182 1.352672 4.066159 3.684594 3.674991 32 H 7.998996 6.912943 6.801775 4.784026 3.123134 33 H 6.771953 3.404822 5.057473 4.299519 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240281 35 H 2.843563 2.286119 6.225200 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036817 6.843486 37 H 4.419105 8.734603 11.356643 6.573135 7.301729 38 H 6.765909 10.809662 12.669602 7.977217 8.806513 39 H 7.118194 9.739928 9.729636 5.785966 7.456390 40 H 4.922000 7.361029 7.944954 3.610126 5.607107 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364210 2.554670 4.507669 5.765411 5.434785 44 H 4.146797 2.310692 6.149885 3.359350 2.072128 45 H 3.494271 3.840550 6.765633 2.719230 2.043495 46 H 4.204409 4.648735 5.471389 2.622364 5.176811 47 H 3.462213 4.386495 6.569984 3.940044 5.954572 48 H 4.608839 3.468014 4.877592 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442326 6.430796 0.000000 9 N 9.176383 11.265828 7.627323 0.000000 10 C 1.320824 1.357194 5.736153 9.952878 0.000000 11 C 2.201438 1.321502 5.663100 11.335841 2.085608 12 C 2.431695 3.599831 3.369526 10.035430 3.470162 13 C 3.293630 4.409104 2.965390 10.001754 4.286426 14 C 4.606403 5.891174 2.475586 10.044272 5.723956 15 C 5.734113 6.925397 3.169171 10.357325 6.776803 16 C 4.710966 6.426967 1.304380 8.888125 5.982040 17 C 6.029216 8.036137 2.305425 7.756020 7.344983 18 C 5.241764 7.365720 1.377540 6.858430 6.547681 19 C 8.243817 10.390881 6.482208 1.162479 9.105177 20 C 5.630249 7.867189 2.461140 5.389747 6.854089 21 C 6.547417 8.799027 3.730686 4.829850 7.727818 22 C 7.270564 9.521314 4.875021 3.508336 8.343744 23 C 7.190361 9.401648 5.085704 2.591206 8.170486 24 C 6.363473 8.533033 4.248317 3.508902 7.345109 25 C 5.530838 7.726992 2.867745 4.831009 6.645749 26 C 4.018067 4.363504 4.421553 11.335315 4.647514 27 C 4.390311 4.473173 5.177616 11.501024 4.770023 28 C 5.474338 5.047074 6.526875 12.814196 5.615339 29 C 6.166007 5.501312 7.202011 13.905229 6.287929 30 C 5.907620 5.408153 6.683547 13.778273 6.194960 31 C 4.902424 4.858702 5.358713 12.559588 5.424183 32 H 2.100209 2.150289 6.357003 9.658109 1.081901 33 H 3.230214 2.148926 6.155773 12.279144 3.145715 34 H 3.253736 5.037948 1.905805 8.155855 4.394676 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899149 8.925821 3.349426 7.712845 8.199215 37 H 6.919592 9.124971 4.072019 5.633692 8.124342 38 H 8.103909 10.335520 5.833612 3.490935 9.145856 39 H 6.619754 8.676866 4.888210 3.492330 7.480794 40 H 5.115378 7.205865 2.520777 5.645355 6.206895 41 H 4.181885 4.544964 4.920268 10.692401 4.576214 42 H 7.113263 6.226653 8.275346 14.906667 7.112542 43 H 6.704505 6.077642 7.445160 14.691759 6.963775 44 H 3.259602 3.955543 4.080057 10.965153 4.116279 45 H 2.520742 4.186081 2.760403 9.208926 3.749353 46 H 5.634847 6.959451 2.985554 9.629294 6.662827 47 H 6.634149 7.914831 3.468626 10.540053 7.738670 48 H 6.076897 6.932246 4.175802 11.318454 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206958 4.782684 4.811615 3.912248 4.669270 18 C 6.669424 4.379718 4.263870 3.667461 4.342953 19 C 10.374501 8.959073 8.918726 8.913584 9.256459 20 C 7.386165 5.359538 5.275983 4.929740 5.473938 21 C 8.379375 6.405330 6.522811 6.142206 6.763194 22 C 9.258851 7.483795 7.588394 7.339765 7.878746 23 C 9.256726 7.670922 7.619976 7.537286 7.927646 24 C 8.367854 6.824738 6.587830 6.593387 6.867904 25 C 7.390218 5.626453 5.332680 5.231829 5.558173 26 C 3.299746 2.514497 1.523586 2.534748 2.994843 27 C 3.724048 3.582629 2.532698 3.619725 3.661319 28 C 4.385390 4.722796 3.806959 4.766751 4.653911 29 C 4.687415 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420316 4.634201 31 C 3.660610 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211542 6.628247 7.627540 33 H 1.081162 2.855913 3.585505 4.860578 5.904345 34 H 4.397161 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125457 5.740511 5.870900 4.948538 5.668866 37 H 8.625118 6.561789 6.816808 6.309118 7.040328 38 H 10.098518 8.346799 8.551246 8.271031 8.857025 39 H 8.615012 7.279932 6.928051 7.069139 7.210622 40 H 6.837147 5.136389 4.614042 4.607229 4.787255 41 H 4.018576 3.823989 2.724626 3.859936 3.813269 42 H 5.519595 6.129948 5.434746 6.172661 6.057186 43 H 4.996908 5.073692 4.697673 5.095519 5.347373 44 H 2.718990 1.091202 2.188457 2.810166 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068711 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715883 1.402402 22 C 5.975350 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281015 6.755767 27 C 4.868255 7.229968 6.544738 10.512124 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214644 7.958922 12.719561 9.088155 31 C 4.527891 6.852968 6.606898 11.479949 7.760431 32 H 6.768171 7.946685 7.060859 8.904245 7.157149 33 H 5.721261 7.616363 7.214058 11.287732 8.079080 34 H 2.423306 4.170787 3.155573 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603770 2.939255 37 H 4.825934 2.737566 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183339 5.881613 4.632053 2.674489 3.407301 40 H 3.779801 4.033573 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746493 6.893092 42 H 7.638027 10.050815 9.622183 13.915195 10.609144 43 H 6.515045 8.776699 8.662094 13.614899 9.866101 44 H 3.376755 5.133183 5.001421 9.872515 6.121799 45 H 2.554183 3.920944 3.532038 8.118881 4.475621 46 H 2.763856 4.791720 4.182509 8.565525 5.078147 47 H 2.689340 4.480400 4.393034 9.430213 5.579037 48 H 3.434342 5.703699 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029960 9.070145 9.021931 7.912599 6.702601 27 C 8.693259 9.599845 9.351824 8.128882 7.044995 28 C 10.076018 10.982749 10.710327 9.465556 8.406266 29 C 10.839028 11.845408 11.699224 10.509106 9.368466 30 C 10.323042 11.429446 11.446178 10.350731 9.120977 31 C 8.969693 10.100007 10.178245 9.135221 7.873596 32 H 7.940275 8.389080 8.111467 7.339864 6.831488 33 H 9.098692 10.063280 10.119540 9.214575 8.156760 34 H 5.101004 5.995344 5.840103 4.722213 3.528051 35 H 6.800793 8.069978 8.397423 7.540837 6.166308 36 H 2.928292 4.248914 5.272147 5.287062 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244085 9.036018 8.656749 7.381739 6.399178 42 H 11.916316 12.911645 12.736543 11.525847 10.407207 43 H 11.054637 12.213242 12.312930 11.263331 10.000939 44 H 7.088607 8.245699 8.555076 7.776967 6.541121 45 H 5.419249 6.517933 6.812272 6.091304 4.901681 46 H 6.433235 7.420232 7.299540 6.144484 4.914638 47 H 6.774074 7.930427 8.086463 7.124110 5.812657 48 H 7.825990 8.928260 8.927682 7.816092 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600280 6.417943 7.181054 7.194801 33 H 3.148161 3.671651 4.080253 4.070598 3.593796 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335425 9.139964 10.509761 11.159155 10.518713 38 H 10.049559 10.624830 12.009946 12.843228 12.381159 39 H 8.134080 8.165254 9.447526 10.583539 10.567228 40 H 5.881365 6.107144 7.445950 8.457212 8.301740 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929890 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732498 5.438042 5.221054 47 H 4.004023 4.723064 5.635194 5.956287 5.402157 48 H 2.662844 3.187462 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026043 4.972633 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850878 8.751905 8.539366 5.213389 5.205144 37 H 9.141938 8.403448 9.278341 5.631054 6.814878 38 H 11.035654 9.149327 10.906062 7.019978 8.938917 39 H 9.429228 7.386061 9.487693 5.010183 8.078587 40 H 7.113782 6.459495 7.565926 2.740072 5.624288 41 H 3.368894 5.262452 4.235593 3.170677 4.520368 42 H 3.389605 7.960968 4.837572 6.929719 6.060490 43 H 2.135754 7.984201 4.096514 6.552614 4.572661 44 H 2.806492 5.154002 2.676837 3.641806 2.556948 45 H 4.104421 4.599071 3.786383 2.555045 3.024813 46 H 4.246077 7.405856 6.245132 2.639474 3.062180 47 H 4.424374 8.587223 6.821987 3.870945 2.512267 48 H 3.062525 7.870426 5.725294 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305466 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301636 4.959095 4.305496 0.000000 40 H 4.763455 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801650 10.082770 7.316176 5.416188 42 H 11.087534 12.242284 13.914770 11.558759 9.475793 43 H 9.723457 11.167120 13.133729 11.532044 9.223432 44 H 6.023846 7.103640 9.055034 8.290356 6.096573 45 H 4.826085 5.525862 7.338621 6.660661 4.587164 46 H 5.803127 6.868284 8.444918 6.372301 4.036959 47 H 5.371106 6.958239 8.858599 7.544087 5.157604 48 H 6.700433 8.105737 9.917369 8.081574 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986162 4.529482 0.000000 45 H 4.562592 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393204 6.056330 4.762126 4.404013 47 H 4.891513 6.870249 5.982052 4.903851 4.822664 48 H 3.550619 5.129056 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593513653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1280 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3155. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2412 2234. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 0.000000566 0.000000287 2 9 0.000000316 0.000001063 0.000000642 3 9 -0.000000312 0.000000476 -0.000000056 4 8 -0.000000089 -0.000000035 -0.000000096 5 7 0.000000511 -0.000000253 0.000000504 6 7 0.000000613 -0.000000459 0.000000204 7 7 0.000001129 -0.000000437 0.000000611 8 7 -0.000000147 0.000000033 -0.000000256 9 7 -0.000000472 -0.000002028 -0.000001143 10 6 0.000000839 -0.000000628 0.000000259 11 6 0.000000809 -0.000000136 0.000000585 12 6 0.000000476 0.000000207 0.000000369 13 6 0.000000012 0.000000382 0.000000154 14 6 -0.000000174 0.000000571 0.000000117 15 6 -0.000000547 0.000000824 -0.000000076 16 6 -0.000000100 0.000000386 0.000000123 17 6 -0.000000167 0.000000182 0.000000041 18 6 -0.000000182 -0.000000066 -0.000000191 19 6 -0.000000404 -0.000001705 -0.000000960 20 6 -0.000000186 -0.000000560 -0.000000368 21 6 -0.000000110 -0.000000718 -0.000000297 22 6 -0.000000156 -0.000001142 -0.000000553 23 6 -0.000000290 -0.000001345 -0.000000718 24 6 -0.000000425 -0.000001116 -0.000000715 25 6 -0.000000389 -0.000000725 -0.000000614 26 6 0.000000015 0.000000553 0.000000242 27 6 -0.000000155 0.000000414 0.000000076 28 6 -0.000000200 0.000000654 0.000000109 29 6 -0.000000013 0.000000967 0.000000362 30 6 0.000000141 0.000001121 0.000000543 31 6 0.000000154 0.000000917 0.000000471 32 1 0.000000869 -0.000001034 0.000000236 33 1 0.000000793 0.000000268 0.000000640 34 1 -0.000000122 -0.000000138 -0.000000140 35 1 -0.000000019 0.000000875 0.000000331 36 1 -0.000000033 0.000000132 0.000000023 37 1 0.000000045 -0.000000589 -0.000000188 38 1 -0.000000077 -0.000001264 -0.000000539 39 1 -0.000000578 -0.000001278 -0.000000934 40 1 -0.000000466 -0.000000579 -0.000000579 41 1 -0.000000254 0.000000139 -0.000000123 42 1 -0.000000053 0.000001137 0.000000409 43 1 0.000000245 0.000001403 0.000000720 44 1 0.000000587 0.000000440 0.000000603 45 1 0.000000470 0.000000019 0.000000326 46 1 -0.000000681 0.000000539 -0.000000285 47 1 -0.000000677 0.000000984 -0.000000112 48 1 -0.000000570 0.000000980 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000033 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= 3.87D-11 DEPred=-8.25D-12 R=-4.68D+00 Trust test=-4.68D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00176 0.00298 0.00322 0.00415 0.00594 Eigenvalues --- 0.00802 0.00957 0.01132 0.01394 0.01634 Eigenvalues --- 0.01806 0.01919 0.02043 0.02076 0.02080 Eigenvalues --- 0.02139 0.02149 0.02179 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02220 0.02230 0.02237 Eigenvalues --- 0.02245 0.02262 0.02272 0.02296 0.02419 Eigenvalues --- 0.02497 0.02515 0.03256 0.04640 0.04682 Eigenvalues --- 0.04923 0.05162 0.05470 0.05556 0.05593 Eigenvalues --- 0.05801 0.05949 0.06738 0.06904 0.07296 Eigenvalues --- 0.07448 0.08571 0.08606 0.09796 0.12742 Eigenvalues --- 0.15092 0.15586 0.15769 0.15831 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16080 0.16169 0.16825 0.18254 Eigenvalues --- 0.18989 0.19393 0.20824 0.22018 0.22105 Eigenvalues --- 0.22357 0.22930 0.23266 0.23407 0.23970 Eigenvalues --- 0.24354 0.24679 0.24792 0.24923 0.25020 Eigenvalues --- 0.25113 0.25284 0.25808 0.26043 0.27251 Eigenvalues --- 0.27770 0.29527 0.29825 0.30852 0.31483 Eigenvalues --- 0.32898 0.33729 0.34453 0.34509 0.34553 Eigenvalues --- 0.34653 0.34701 0.34818 0.35334 0.35419 Eigenvalues --- 0.35420 0.35473 0.35490 0.35496 0.35647 Eigenvalues --- 0.35797 0.35936 0.35984 0.36526 0.36952 Eigenvalues --- 0.40271 0.40386 0.41017 0.42108 0.42445 Eigenvalues --- 0.43003 0.44415 0.45514 0.45970 0.46729 Eigenvalues --- 0.46879 0.46958 0.47578 0.47773 0.48105 Eigenvalues --- 0.48453 0.48987 0.49478 0.51236 0.52138 Eigenvalues --- 0.52626 0.54078 0.54456 0.56559 0.59611 Eigenvalues --- 0.63121 0.68220 1.26440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.95390014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75519822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-8.201684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976630 6.695425 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387067 9.360033 -0.035992 4 8 0 1.081031 8.426382 4.479690 5 7 0 1.111806 11.204131 5.090489 6 7 0 2.122533 10.931642 5.940636 7 7 0 2.691122 12.623241 4.552736 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765542 4.212361 11.970360 10 6 0 3.042682 11.807415 5.578802 11 6 0 1.467813 12.209643 4.271988 12 6 0 -0.110348 10.433939 5.116215 13 6 0 -0.055250 9.193686 4.184282 14 6 0 -1.352907 8.342869 4.379063 15 6 0 -1.366167 7.118969 3.456171 16 6 0 -1.476041 7.894214 5.808499 17 6 0 -2.183967 7.277354 8.050534 18 6 0 -0.864697 7.031787 7.769194 19 6 0 2.980430 4.692425 11.260083 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115397 6.360250 10.059251 22 6 0 0.815455 5.786605 10.908682 23 6 0 2.015177 5.282120 10.387267 24 6 0 2.268701 5.360173 9.011578 25 6 0 1.328063 5.933181 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289381 1.978348 28 6 0 1.299983 9.719843 0.665840 29 6 0 0.336204 10.505664 0.054434 30 6 0 -0.782284 10.869042 0.796881 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000109 11.862379 6.079623 33 1 0 0.813083 12.606166 3.508437 34 1 0 0.897909 7.979767 5.329481 35 1 0 -2.211509 8.977345 4.142497 36 1 0 -2.733962 7.070002 8.957328 37 1 0 -1.029295 6.766902 10.479610 38 1 0 0.623725 5.734068 11.974925 39 1 0 3.197094 4.969559 8.608830 40 1 0 1.518924 5.987307 7.104941 41 1 0 1.958321 8.675348 2.423473 42 1 0 0.459784 10.823359 -0.974727 43 1 0 -1.569055 11.481933 0.371087 44 1 0 -0.941546 11.084414 4.839242 45 1 0 -0.251311 10.109645 6.148735 46 1 0 -0.485294 6.498883 3.638160 47 1 0 -2.260643 6.517205 3.635761 48 1 0 -1.365692 7.427316 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879051 5.595337 2.844277 0.000000 6 N 5.931242 5.179520 6.185468 3.081464 1.348543 7 N 7.626799 5.319526 5.638919 4.495704 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683418 13.135875 9.004150 10.161682 10 C 7.211650 5.837833 6.159985 4.060482 2.081029 11 C 6.590657 4.012437 5.246332 3.808649 1.344522 12 C 4.083921 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712544 3.806203 5.595028 2.957312 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919760 18 C 2.540638 6.346787 8.770155 4.068364 5.337647 19 C 8.183165 11.567598 12.236828 7.970187 9.162857 20 C 3.979676 7.629917 9.467176 4.744726 6.048309 21 C 4.695247 8.721915 10.824738 6.068924 7.046829 22 C 6.069245 9.946395 11.620036 6.954918 7.955424 23 C 6.759229 10.210640 11.198750 6.757105 7.996383 24 C 6.292592 9.301323 9.892998 5.599125 7.131983 25 C 4.977816 7.982388 8.956416 4.461153 6.108880 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835391 3.614981 2.350891 4.945813 5.143079 30 C 6.922492 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998995 6.912950 6.801793 4.784024 3.123134 33 H 6.771969 3.404831 5.057448 4.299503 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286119 6.225201 3.355306 4.111167 36 H 2.447718 7.244513 10.599481 6.036819 6.843494 37 H 4.419104 8.734628 11.356660 6.573156 7.301776 38 H 6.765907 10.809680 12.669614 7.977232 8.806547 39 H 7.118196 9.739910 9.729611 5.785943 7.456341 40 H 4.922003 7.361009 7.944928 3.610094 5.607050 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364214 2.554670 4.507669 5.765411 5.434791 44 H 4.146812 2.310691 6.149883 3.359350 2.072128 45 H 3.494277 3.840548 6.765634 2.719232 2.043495 46 H 4.204405 4.648733 5.471383 2.622365 5.176808 47 H 3.462205 4.386494 6.569981 3.940045 5.954571 48 H 4.608834 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442320 6.430789 0.000000 9 N 9.176371 11.265808 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952859 0.000000 11 C 2.201438 1.321502 5.663095 11.335828 2.085608 12 C 2.431695 3.599831 3.369528 10.035431 3.470162 13 C 3.293632 4.409100 2.965390 10.001753 4.286426 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734115 6.925392 3.169172 10.357327 6.776802 16 C 4.710962 6.426965 1.304380 8.888125 5.982036 17 C 6.029215 8.036142 2.305425 7.756022 7.344983 18 C 5.241760 7.365718 1.377540 6.858431 6.547676 19 C 8.243806 10.390863 6.482208 1.162479 9.105159 20 C 5.630244 7.867183 2.461140 5.389748 6.854080 21 C 6.547438 8.799051 3.730690 4.829850 7.727839 22 C 7.270581 9.521332 4.875023 3.508335 8.343759 23 C 7.190352 9.401633 5.085704 2.591206 8.170470 24 C 6.363436 8.532987 4.248314 3.508903 7.345062 25 C 5.530799 7.726948 2.867741 4.831009 6.645703 26 C 4.018075 4.363503 4.421553 11.335313 4.647520 27 C 4.390323 4.473169 5.177615 11.501021 4.770031 28 C 5.474352 5.047074 6.526874 12.814192 5.615350 29 C 6.166020 5.501317 7.202010 13.905226 6.287942 30 C 5.907631 5.408162 6.683547 13.778271 6.194972 31 C 4.902432 4.858708 5.358713 12.559586 5.424192 32 H 2.100209 2.150289 6.356993 9.658084 1.081901 33 H 3.230214 2.148926 6.155770 12.279133 3.145715 34 H 3.253734 5.037935 1.905805 8.155854 4.394668 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899149 8.925829 3.349426 7.712848 8.199216 37 H 6.919636 9.125022 4.072025 5.633691 8.124388 38 H 8.103941 10.335556 5.833616 3.490935 9.145890 39 H 6.619696 8.676793 4.888206 3.492330 7.480721 40 H 5.115310 7.205790 2.520770 5.645355 6.206819 41 H 4.181897 4.544955 4.920265 10.692397 4.576219 42 H 7.113276 6.226659 8.275345 14.906663 7.112557 43 H 6.704515 6.077654 7.445160 14.691757 6.963788 44 H 3.259600 3.955547 4.080062 10.965156 4.116279 45 H 2.520738 4.186082 2.760405 9.208930 3.749351 46 H 5.634848 6.959442 2.985556 9.629297 6.662824 47 H 6.634149 7.914827 3.468626 10.540054 7.738668 48 H 6.076901 6.932243 4.175804 11.318456 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206967 4.782693 4.811618 3.912248 4.669266 18 C 6.669426 4.379724 4.263872 3.667461 4.342952 19 C 10.374490 8.959074 8.918725 8.913584 9.256460 20 C 7.386163 5.359543 5.275984 4.929740 5.473938 21 C 8.379401 6.405355 6.522824 6.142210 6.763190 22 C 9.258871 7.483816 7.588405 7.339769 7.878742 23 C 9.256717 7.670925 7.619976 7.537286 7.927647 24 C 8.367817 6.824722 6.587819 6.593384 6.867909 25 C 7.390181 5.626435 5.332667 5.231826 5.558179 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724038 3.582629 2.532698 3.619724 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653907 29 C 4.687413 5.081946 4.350881 5.121834 5.093092 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660613 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585497 4.860576 5.904337 34 H 4.397150 2.661771 1.921872 2.470083 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125468 5.740521 5.870903 4.948537 5.668861 37 H 8.625169 6.561831 6.816832 6.309126 7.040321 38 H 10.098554 8.346829 8.551262 8.271036 8.857019 39 H 8.614953 7.279902 6.928031 7.069133 7.210631 40 H 6.837082 5.136350 4.614015 4.607222 4.787267 41 H 4.018562 3.823989 2.724626 3.859935 3.813267 42 H 5.519594 6.129949 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068702 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281014 6.755768 27 C 4.868255 7.229968 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846384 8.739471 29 C 6.573672 8.983922 8.545613 12.897761 9.538754 30 C 5.869175 8.214647 7.958924 12.719560 9.088156 31 C 4.527892 6.852971 6.606900 11.479948 7.760433 32 H 6.768165 7.946681 7.060851 8.904221 7.157136 33 H 5.721264 7.616376 7.214062 11.287723 8.079081 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033579 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264779 9.746489 6.893090 42 H 7.638027 10.050816 9.622183 13.915192 10.609144 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376761 5.133197 5.001431 9.872519 6.121807 45 H 2.554185 3.920953 3.532045 8.118886 4.475628 46 H 2.763856 4.791717 4.182508 8.565527 5.078147 47 H 2.689339 4.480393 4.393031 9.430214 5.579035 48 H 3.434342 5.703696 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070155 9.021931 7.912587 6.702588 27 C 8.693268 9.599853 9.351821 8.128868 7.044981 28 C 10.076028 10.982757 10.710324 9.465542 8.406252 29 C 10.839038 11.845416 11.699222 10.509093 9.368453 30 C 10.323054 11.429456 11.446178 10.350719 9.120965 31 C 8.969706 10.100017 10.178245 9.135211 7.873585 32 H 7.940293 8.389092 8.111447 7.339810 6.831437 33 H 9.098720 10.063302 10.119534 9.214542 8.156728 34 H 5.101015 5.995352 5.840102 4.722201 3.528036 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036025 8.656745 7.381724 6.399162 42 H 11.916326 12.911653 12.736541 11.525834 10.407194 43 H 11.054649 12.213253 12.312930 11.263321 10.000928 44 H 7.088635 8.245723 8.555081 7.776954 6.541107 45 H 5.419278 6.517957 6.812277 6.091290 4.901664 46 H 6.433230 7.420228 7.299542 6.144491 4.914646 47 H 6.774063 7.930418 8.086464 7.124120 5.812668 48 H 7.825987 8.928258 8.927683 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600291 6.417959 7.181071 7.194815 33 H 3.148148 3.671630 4.080232 4.070584 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294817 8.306223 9.593912 10.024531 9.210573 37 H 8.335448 9.139983 10.509780 11.159176 10.518736 38 H 10.049574 10.624844 12.009960 12.843243 12.381175 39 H 8.134059 8.165230 9.447503 10.583516 10.567208 40 H 5.881339 6.107116 7.445924 8.457187 8.301717 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402154 48 H 2.662842 3.187460 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026036 4.972621 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850881 8.751902 8.539383 5.213390 5.205144 37 H 9.141962 8.403492 9.278394 5.631073 6.814887 38 H 11.035670 9.149358 10.906100 7.019991 8.938922 39 H 9.429208 7.385979 9.487638 5.010163 8.078580 40 H 7.113758 6.459414 7.565867 2.740039 5.624281 41 H 3.368894 5.262461 4.235569 3.170676 4.520368 42 H 3.389605 7.960987 4.837559 6.929719 6.060491 43 H 2.135754 7.984216 4.096516 6.552614 4.572662 44 H 2.806491 5.154002 2.676844 3.641808 2.556951 45 H 4.104420 4.599068 3.786386 2.555047 3.024810 46 H 4.246074 7.405854 6.245119 2.639476 3.062180 47 H 4.424373 8.587221 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725284 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299950 4.958050 2.472599 0.000000 41 H 8.202799 8.801667 10.082783 7.316151 5.416158 42 H 11.087535 12.242304 13.914785 11.558736 9.475769 43 H 9.723461 11.167143 13.133746 11.532024 9.223411 44 H 6.023861 7.103686 9.055068 8.290331 6.096540 45 H 4.826094 5.525909 7.338655 6.660634 4.587127 46 H 5.803123 6.868275 8.444911 6.372313 4.036975 47 H 5.371098 6.958220 8.858585 7.544104 5.157627 48 H 6.700428 8.105733 9.917366 8.081581 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490519 6.393198 6.056326 4.762127 4.404014 47 H 4.891511 6.870246 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594823837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000022 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1615 1397. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000033 0.000000616 0.000000188 2 9 0.000000317 0.000001066 0.000000640 3 9 -0.000000332 0.000000496 -0.000000049 4 8 -0.000000112 0.000000006 -0.000000166 5 7 0.000000687 -0.000000015 0.000000277 6 7 0.000000754 -0.000000608 0.000000421 7 7 0.000000751 -0.000000468 0.000000466 8 7 -0.000000227 0.000000040 -0.000000091 9 7 -0.000000391 -0.000002076 -0.000001068 10 6 0.000000824 -0.000000749 0.000000323 11 6 0.000000842 0.000000062 0.000000553 12 6 0.000000418 0.000000083 0.000000382 13 6 0.000000073 0.000000340 0.000000156 14 6 -0.000000130 0.000000619 0.000000157 15 6 -0.000000547 0.000000761 -0.000000086 16 6 -0.000000137 0.000000400 -0.000000019 17 6 -0.000000008 0.000000185 -0.000000037 18 6 -0.000000150 -0.000000212 -0.000000012 19 6 -0.000000604 -0.000001598 -0.000001141 20 6 -0.000000216 -0.000000505 -0.000000350 21 6 -0.000000088 -0.000000728 -0.000000378 22 6 0.000000018 -0.000001153 -0.000000599 23 6 -0.000000301 -0.000001338 -0.000000690 24 6 -0.000000499 -0.000001155 -0.000000652 25 6 -0.000000336 -0.000000778 -0.000000521 26 6 0.000000020 0.000000568 0.000000227 27 6 -0.000000115 0.000000418 0.000000021 28 6 -0.000000172 0.000000613 0.000000160 29 6 -0.000000028 0.000000996 0.000000354 30 6 0.000000145 0.000001126 0.000000514 31 6 0.000000123 0.000000935 0.000000467 32 1 0.000000906 -0.000001034 0.000000257 33 1 0.000000857 0.000000210 0.000000746 34 1 -0.000000198 -0.000000118 -0.000000087 35 1 -0.000000007 0.000000891 0.000000329 36 1 0.000000001 0.000000131 0.000000052 37 1 0.000000047 -0.000000535 -0.000000186 38 1 -0.000000062 -0.000001227 -0.000000554 39 1 -0.000000622 -0.000001300 -0.000000926 40 1 -0.000000498 -0.000000621 -0.000000594 41 1 -0.000000264 0.000000154 -0.000000136 42 1 -0.000000049 0.000001137 0.000000409 43 1 0.000000242 0.000001402 0.000000727 44 1 0.000000585 0.000000431 0.000000563 45 1 0.000000462 0.000000033 0.000000388 46 1 -0.000000689 0.000000540 -0.000000293 47 1 -0.000000686 0.000000978 -0.000000116 48 1 -0.000000573 0.000000986 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000599 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 0.000000048 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 DE= 1.00D-11 DEPred=-8.20D-12 R=-1.22D+00 Trust test=-1.22D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00178 0.00291 0.00322 0.00411 0.00578 Eigenvalues --- 0.00808 0.00963 0.01143 0.01391 0.01635 Eigenvalues --- 0.01806 0.01919 0.02045 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02220 0.02230 0.02237 Eigenvalues --- 0.02246 0.02262 0.02272 0.02296 0.02422 Eigenvalues --- 0.02497 0.02517 0.03259 0.04644 0.04682 Eigenvalues --- 0.04959 0.05166 0.05469 0.05555 0.05594 Eigenvalues --- 0.05829 0.05967 0.06738 0.06907 0.07306 Eigenvalues --- 0.07443 0.08584 0.08606 0.09813 0.12736 Eigenvalues --- 0.15048 0.15583 0.15775 0.15842 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16080 0.16166 0.16812 0.18341 Eigenvalues --- 0.19005 0.19397 0.20808 0.22025 0.22194 Eigenvalues --- 0.22405 0.22933 0.23271 0.23417 0.23967 Eigenvalues --- 0.24363 0.24674 0.24787 0.24924 0.25018 Eigenvalues --- 0.25114 0.25281 0.25807 0.26068 0.27195 Eigenvalues --- 0.27762 0.29526 0.29811 0.30828 0.31473 Eigenvalues --- 0.32893 0.33722 0.34457 0.34509 0.34555 Eigenvalues --- 0.34677 0.34697 0.34818 0.35334 0.35419 Eigenvalues --- 0.35420 0.35472 0.35491 0.35496 0.35648 Eigenvalues --- 0.35800 0.35934 0.35983 0.36532 0.36957 Eigenvalues --- 0.40282 0.40389 0.40971 0.42098 0.42449 Eigenvalues --- 0.42998 0.44434 0.45511 0.46071 0.46748 Eigenvalues --- 0.46879 0.46958 0.47574 0.47771 0.48104 Eigenvalues --- 0.48438 0.48968 0.49500 0.51247 0.52127 Eigenvalues --- 0.52671 0.54090 0.54456 0.56549 0.59612 Eigenvalues --- 0.63083 0.68238 1.26439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.62700242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77525004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 0.00000 0.00000 0.00000 0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13408 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0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.024027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976632 6.695422 2 9 0 -1.994689 10.815154 2.800200 3 9 0 2.387082 9.360053 -0.035985 4 8 0 1.081035 8.426379 4.479690 5 7 0 1.111795 11.204134 5.090491 6 7 0 2.122534 10.931644 5.940623 7 7 0 2.691087 12.623273 4.552746 8 7 0 -0.489726 7.380858 6.490456 9 7 0 3.765532 4.212345 11.970361 10 6 0 3.042668 11.807435 5.578794 11 6 0 1.467781 12.209664 4.272003 12 6 0 -0.110352 10.433931 5.116218 13 6 0 -0.055247 9.193681 4.184281 14 6 0 -1.352901 8.342859 4.379057 15 6 0 -1.366154 7.118959 3.456166 16 6 0 -1.476037 7.894205 5.808493 17 6 0 -2.183961 7.277359 8.050533 18 6 0 -0.864694 7.031784 7.769191 19 6 0 2.980422 4.692412 11.260083 20 6 0 0.122873 6.437168 8.679379 21 6 0 -0.115370 6.360306 10.059257 22 6 0 0.815480 5.786658 10.908689 23 6 0 2.015172 5.282111 10.387267 24 6 0 2.268672 5.360107 9.011570 25 6 0 1.328037 5.933119 8.170861 26 6 0 0.069024 9.646631 2.734899 27 6 0 1.185426 9.289388 1.978351 28 6 0 1.299994 9.719855 0.665844 29 6 0 0.336213 10.505674 0.054439 30 6 0 -0.782279 10.869044 0.796883 31 6 0 -0.894948 10.438596 2.108466 32 1 0 4.000099 11.862402 6.079607 33 1 0 0.813039 12.606192 3.508464 34 1 0 0.897913 7.979761 5.329479 35 1 0 -2.211505 8.977332 4.142489 36 1 0 -2.733955 7.070011 8.957330 37 1 0 -1.029243 6.767009 10.479619 38 1 0 0.623771 5.734167 11.974938 39 1 0 3.197041 4.969445 8.608816 40 1 0 1.518876 5.987201 7.104926 41 1 0 1.958331 8.675358 2.423476 42 1 0 0.459794 10.823373 -0.974721 43 1 0 -1.569051 11.481934 0.371090 44 1 0 -0.941556 11.084400 4.839247 45 1 0 -0.251310 10.109634 6.148737 46 1 0 -0.485281 6.498875 3.638158 47 1 0 -2.260629 6.517193 3.635752 48 1 0 -1.365675 7.427306 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916347 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634434 4.241110 4.792581 0.000000 5 N 5.441383 3.879044 5.595333 2.844283 0.000000 6 N 5.931238 5.179513 6.185446 3.081460 1.348543 7 N 7.626785 5.319513 5.638925 4.495723 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375181 9 N 9.342804 12.683418 13.135881 9.004152 10.161695 10 C 7.211644 5.837823 6.159969 4.060489 2.081029 11 C 6.590639 4.012426 5.246347 3.808668 1.344522 12 C 4.083906 3.009983 5.825426 2.419677 1.444825 13 C 4.031216 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712552 3.806206 5.595034 2.957311 5.049743 16 C 1.734623 4.225017 7.157536 2.930452 4.262398 17 C 1.713047 6.333863 9.519655 4.973065 5.919749 18 C 2.540638 6.346782 8.770157 4.068363 5.337645 19 C 8.183163 11.567598 12.236833 7.970189 9.162869 20 C 3.979676 7.629913 9.467179 4.744726 6.048310 21 C 4.695249 8.721893 10.824725 6.068905 7.046790 22 C 6.069246 9.946377 11.620025 6.954903 7.955393 23 C 6.759227 10.210638 11.198755 6.757107 7.996392 24 C 6.292590 9.301339 9.893020 5.599147 7.132032 25 C 4.977813 7.982404 8.956438 4.461177 6.108932 26 C 5.260876 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670760 29 C 7.835389 3.614981 2.350891 4.945814 5.143072 30 C 6.922487 2.342247 3.607710 4.796000 4.704771 31 C 5.602180 1.352672 4.066159 3.684594 3.674988 32 H 7.998993 6.912939 6.801768 4.784028 3.123134 33 H 6.771943 3.404819 5.057485 4.299527 2.134907 34 H 4.096820 4.775338 5.736814 0.977314 3.240284 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447720 7.244505 10.599482 6.036816 6.843480 37 H 4.419107 8.734589 11.356632 6.573122 7.301701 38 H 6.765909 10.809652 12.669594 7.977208 8.806494 39 H 7.118193 9.739939 9.729649 5.785980 7.456421 40 H 4.921998 7.361042 7.944968 3.610146 5.607143 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112027 43 H 7.364207 2.554670 4.507669 5.765411 5.434782 44 H 4.146788 2.310692 6.149886 3.359350 2.072127 45 H 3.494264 3.840551 6.765632 2.719229 2.043496 46 H 4.204412 4.648737 5.471393 2.622364 5.176812 47 H 3.462218 4.386496 6.569987 3.940044 5.954572 48 H 4.608842 3.468015 4.877593 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442330 6.430801 0.000000 9 N 9.176392 11.265840 7.627322 0.000000 10 C 1.320824 1.357194 5.736158 9.952891 0.000000 11 C 2.201438 1.321502 5.663103 11.335850 2.085608 12 C 2.431695 3.599831 3.369527 10.035432 3.470162 13 C 3.293628 4.409107 2.965391 10.001755 4.286427 14 C 4.606403 5.891176 2.475585 10.044272 5.723957 15 C 5.734112 6.925400 3.169170 10.357322 6.776804 16 C 4.710967 6.426968 1.304380 8.888124 5.982042 17 C 6.029214 8.036132 2.305425 7.756019 7.344980 18 C 5.241765 7.365721 1.377540 6.858430 6.547683 19 C 8.243825 10.390892 6.482207 1.162479 9.105189 20 C 5.630253 7.867193 2.461140 5.389746 6.854094 21 C 6.547403 8.799013 3.730684 4.829850 7.727805 22 C 7.270554 9.521304 4.875020 3.508335 8.343734 23 C 7.190368 9.401657 5.085704 2.591206 8.170496 24 C 6.363498 8.533061 4.248318 3.508902 7.345139 25 C 5.530863 7.727019 2.867747 4.831008 6.645778 26 C 4.018063 4.363505 4.421554 11.335316 4.647512 27 C 4.390305 4.473177 5.177617 11.501025 4.770021 28 C 5.474331 5.047076 6.526876 12.814197 5.615334 29 C 6.166001 5.501311 7.202011 13.905230 6.287924 30 C 5.907615 5.408151 6.683547 13.778274 6.194955 31 C 4.902420 4.858700 5.358713 12.559588 5.424179 32 H 2.100209 2.150289 6.357009 9.658125 1.081901 33 H 3.230214 2.148926 6.155776 12.279152 3.145715 34 H 3.253738 5.037955 1.905806 8.155856 4.394681 35 H 5.082964 6.123448 3.320573 10.941008 6.138305 36 H 6.899146 8.925815 3.349426 7.712843 8.199211 37 H 6.919564 9.124939 4.072016 5.633692 8.124312 38 H 8.103889 10.335498 5.833610 3.490935 9.145835 39 H 6.619792 8.676911 4.888212 3.492329 7.480841 40 H 5.115420 7.205911 2.520781 5.645355 6.206943 41 H 4.181879 4.544970 4.920268 10.692402 4.576213 42 H 7.113256 6.226652 8.275347 14.906667 7.112536 43 H 6.704500 6.077638 7.445160 14.691759 6.963770 44 H 3.259603 3.955542 4.080056 10.965154 4.116279 45 H 2.520744 4.186081 2.760404 9.208927 3.749354 46 H 5.634846 6.959457 2.985552 9.629290 6.662830 47 H 6.634149 7.914834 3.468624 10.540050 7.738671 48 H 6.076894 6.932249 4.175801 11.318451 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379862 1.552341 0.000000 14 C 4.787472 2.541636 1.563887 0.000000 15 C 5.883202 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965561 2.518997 1.503243 2.479218 17 C 7.206952 4.782678 4.811613 3.912248 4.669273 18 C 6.669423 4.379715 4.263869 3.667461 4.342954 19 C 10.374509 8.959074 8.918726 8.913583 9.256456 20 C 7.386167 5.359536 5.275983 4.929739 5.473937 21 C 8.379360 6.405317 6.522804 6.142204 6.763196 22 C 9.258840 7.483785 7.588388 7.339764 7.878747 23 C 9.256732 7.670923 7.619976 7.537286 7.927644 24 C 8.367877 6.824750 6.587838 6.593388 6.867899 25 C 7.390240 5.626466 5.332688 5.231831 5.558168 26 C 3.299750 2.514497 1.523586 2.534748 2.994844 27 C 3.724053 3.582629 2.532698 3.619726 3.661320 28 C 4.385394 4.722796 3.806959 4.766751 4.653912 29 C 4.687417 5.081946 4.350881 5.121835 5.093097 30 C 4.351607 4.392887 3.848361 4.420316 4.634203 31 C 3.660610 3.108405 2.562015 3.123687 3.613630 32 H 3.130601 4.456956 5.211542 6.628248 7.627541 33 H 1.081162 2.855913 3.585510 4.860579 5.904349 34 H 4.397168 2.661772 1.921872 2.470082 3.062072 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125449 5.740505 5.870898 4.948538 5.668869 37 H 8.625088 6.561765 6.816795 6.309114 7.040332 38 H 10.098497 8.346782 8.551236 8.271028 8.857027 39 H 8.615049 7.279952 6.928063 7.069141 7.210615 40 H 6.837186 5.136414 4.614059 4.607232 4.787246 41 H 4.018583 3.823988 2.724626 3.859937 3.813270 42 H 5.519596 6.129948 5.434746 6.172662 6.057188 43 H 4.996905 5.073692 4.697673 5.095519 5.347374 44 H 2.718987 1.091202 2.188457 2.810164 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068717 4.220178 2.783012 2.168404 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862984 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695955 0.000000 20 C 3.594642 2.534335 1.468775 4.227268 0.000000 21 C 4.719455 3.025728 2.501354 3.715882 1.402402 22 C 5.975349 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798541 24 C 5.541137 4.942205 3.762445 2.451166 2.423812 25 C 4.158061 3.762392 2.485251 3.716587 1.401812 26 C 3.860724 6.240622 5.749204 10.281015 6.755767 27 C 4.868256 7.229968 6.544738 10.512124 7.359888 28 C 6.122596 8.522755 7.897413 11.846388 8.739473 29 C 6.573672 8.983920 8.545612 12.897764 9.538755 30 C 5.869174 8.214643 7.958922 12.719562 9.088155 31 C 4.527891 6.852966 6.606897 11.479949 7.760431 32 H 6.768173 7.946684 7.060862 8.904259 7.157155 33 H 5.721260 7.616355 7.214055 11.287739 8.079080 34 H 2.423306 4.170786 3.155573 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825931 2.737570 2.728297 4.581538 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183340 5.881610 4.632052 2.674488 3.407301 40 H 3.779802 4.033570 2.685854 4.591070 2.151789 41 H 4.885021 7.125781 6.264780 9.746494 6.893092 42 H 7.638027 10.050814 9.622183 13.915196 10.609144 43 H 6.515044 8.776697 8.662093 13.614899 9.866100 44 H 3.376752 5.133175 5.001417 9.872515 6.121796 45 H 2.554182 3.920937 3.532034 8.118882 4.475619 46 H 2.763855 4.791723 4.182509 8.565521 5.078145 47 H 2.689340 4.480405 4.393035 9.430210 5.579037 48 H 3.434342 5.703702 5.399227 10.233800 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029953 9.070139 9.021932 7.912606 6.702609 27 C 8.693252 9.599839 9.351824 8.128889 7.045003 28 C 10.076012 10.982744 10.710327 9.465563 8.406274 29 C 10.839021 11.845402 11.699224 10.509113 9.368473 30 C 10.323035 11.429440 11.446179 10.350738 9.120984 31 C 8.969686 10.100001 10.178245 9.135228 7.873603 32 H 7.940262 8.389070 8.111480 7.339898 6.831520 33 H 9.098676 10.063268 10.119545 9.214596 8.156781 34 H 5.100998 5.995339 5.840103 4.722220 3.528060 35 H 6.800791 8.069976 8.397423 7.540839 6.166310 36 H 2.928296 4.248916 5.272145 5.287059 4.290785 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244080 9.036013 8.656750 7.381746 6.399186 42 H 11.916310 12.911640 12.736543 11.525854 10.407214 43 H 11.054630 12.213237 12.312930 11.263338 10.000945 44 H 7.088593 8.245688 8.555075 7.776977 6.541131 45 H 5.419234 6.517921 6.812272 6.091316 4.901694 46 H 6.433237 7.420232 7.299537 6.144477 4.914631 47 H 6.774080 7.930431 8.086461 7.124102 5.812649 48 H 7.825991 8.928260 8.927679 7.816087 6.534620 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616944 5.600276 6.417936 7.181047 7.194795 33 H 3.148168 3.671662 4.080264 4.070606 3.593799 34 H 3.193329 3.609411 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294813 8.306222 9.593912 10.024529 9.210569 37 H 8.335412 9.139952 10.509749 11.159143 10.518701 38 H 10.049549 10.624821 12.009937 12.843219 12.381149 39 H 8.134093 8.165267 9.447539 10.583551 10.567240 40 H 5.881380 6.107160 7.445965 8.457225 8.301753 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929890 4.986182 4.051229 45 H 3.459953 4.486551 5.711443 6.135349 5.431480 46 H 3.321370 3.651464 4.732501 5.438045 5.221056 47 H 4.004023 4.723065 5.635196 5.956288 5.402158 48 H 2.662845 3.187463 3.923783 4.232163 3.844613 31 32 33 34 35 31 C 0.000000 32 H 6.462095 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026048 4.972641 0.000000 35 H 2.829463 7.117590 4.766390 3.474561 0.000000 36 H 7.850875 8.751902 8.539356 5.213388 5.205144 37 H 9.141925 8.403418 9.278311 5.631043 6.814873 38 H 11.035644 9.149306 10.906041 7.019970 8.938914 39 H 9.429239 7.386113 9.487727 5.010195 8.078590 40 H 7.113795 6.459546 7.565962 2.740092 5.624292 41 H 3.368894 5.262448 4.235605 3.170677 4.520368 42 H 3.389605 7.960960 4.837579 6.929719 6.060490 43 H 2.135754 7.984195 4.096514 6.552614 4.572661 44 H 2.806493 5.154002 2.676833 3.641806 2.556947 45 H 4.104422 4.599072 3.786381 2.555045 3.024815 46 H 4.246079 7.405858 6.245140 2.639472 3.062180 47 H 4.424375 8.587224 6.821990 3.870944 2.512266 48 H 3.062527 7.870425 5.725300 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707947 2.456664 0.000000 39 H 6.301632 4.959095 4.305496 0.000000 40 H 4.763450 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801638 10.082762 7.316189 5.416205 42 H 11.087533 12.242272 13.914761 11.558771 9.475806 43 H 9.723455 11.167107 13.133720 11.532055 9.223445 44 H 6.023837 7.103615 9.055016 8.290375 6.096594 45 H 4.826077 5.525836 7.338603 6.660680 4.587189 46 H 5.803130 6.868288 8.444920 6.372291 4.036946 47 H 5.371111 6.958250 8.858607 7.544074 5.157589 48 H 6.700436 8.105740 9.917371 8.081568 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986162 4.529483 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490526 6.393208 6.056333 4.762126 4.404013 47 H 4.891515 6.870251 5.982052 4.903849 4.822664 48 H 3.550620 5.129058 4.541989 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592778007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000034 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1714. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2431 611. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000026 0.000000545 0.000000315 2 9 0.000000355 0.000001044 0.000000617 3 9 -0.000000284 0.000000464 -0.000000077 4 8 -0.000000069 -0.000000039 -0.000000145 5 7 0.000000561 -0.000000220 0.000000541 6 7 0.000000523 -0.000000398 0.000000191 7 7 0.000001191 -0.000000365 0.000000526 8 7 -0.000000129 0.000000001 -0.000000228 9 7 -0.000000496 -0.000002014 -0.000001168 10 6 0.000000812 -0.000000725 0.000000294 11 6 0.000000699 -0.000000253 0.000000634 12 6 0.000000573 0.000000209 0.000000332 13 6 0.000000023 0.000000473 0.000000141 14 6 -0.000000199 0.000000468 0.000000088 15 6 -0.000000548 0.000000868 -0.000000064 16 6 -0.000000152 0.000000428 0.000000193 17 6 -0.000000147 0.000000210 -0.000000005 18 6 -0.000000145 -0.000000057 -0.000000213 19 6 -0.000000265 -0.000001780 -0.000000832 20 6 -0.000000195 -0.000000548 -0.000000425 21 6 -0.000000115 -0.000000710 -0.000000310 22 6 -0.000000231 -0.000001114 -0.000000533 23 6 -0.000000325 -0.000001330 -0.000000743 24 6 -0.000000427 -0.000001090 -0.000000802 25 6 -0.000000416 -0.000000709 -0.000000624 26 6 0.000000028 0.000000532 0.000000232 27 6 -0.000000155 0.000000403 0.000000091 28 6 -0.000000241 0.000000671 0.000000125 29 6 0.000000011 0.000000961 0.000000344 30 6 0.000000125 0.000001118 0.000000589 31 6 0.000000100 0.000000944 0.000000469 32 1 0.000000901 -0.000001023 0.000000244 33 1 0.000000810 0.000000292 0.000000645 34 1 -0.000000124 -0.000000177 -0.000000071 35 1 -0.000000017 0.000000886 0.000000332 36 1 -0.000000054 0.000000121 0.000000025 37 1 0.000000037 -0.000000610 -0.000000185 38 1 -0.000000084 -0.000001278 -0.000000531 39 1 -0.000000563 -0.000001271 -0.000000932 40 1 -0.000000454 -0.000000573 -0.000000565 41 1 -0.000000265 0.000000140 -0.000000120 42 1 -0.000000055 0.000001139 0.000000405 43 1 0.000000246 0.000001404 0.000000713 44 1 0.000000583 0.000000438 0.000000623 45 1 0.000000470 0.000000030 0.000000310 46 1 -0.000000674 0.000000542 -0.000000285 47 1 -0.000000676 0.000000977 -0.000000118 48 1 -0.000000570 0.000000977 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000598 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 0.000000053 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= -1.41D-11 DEPred=-2.02D-11 R= 6.96D-01 Trust test= 6.96D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00174 0.00300 0.00322 0.00415 0.00597 Eigenvalues --- 0.00801 0.00957 0.01131 0.01399 0.01634 Eigenvalues --- 0.01807 0.01919 0.02043 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02220 0.02231 0.02237 Eigenvalues --- 0.02245 0.02262 0.02272 0.02296 0.02419 Eigenvalues --- 0.02497 0.02516 0.03255 0.04640 0.04683 Eigenvalues --- 0.04919 0.05159 0.05470 0.05557 0.05592 Eigenvalues --- 0.05797 0.05950 0.06741 0.06902 0.07299 Eigenvalues --- 0.07447 0.08565 0.08607 0.09796 0.12746 Eigenvalues --- 0.15107 0.15585 0.15763 0.15826 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16081 0.16170 0.16834 0.18253 Eigenvalues --- 0.18986 0.19394 0.20810 0.22017 0.22088 Eigenvalues --- 0.22361 0.22932 0.23267 0.23409 0.23976 Eigenvalues --- 0.24350 0.24674 0.24787 0.24924 0.25018 Eigenvalues --- 0.25114 0.25287 0.25810 0.26045 0.27237 Eigenvalues --- 0.27774 0.29529 0.29827 0.30847 0.31479 Eigenvalues --- 0.32898 0.33724 0.34453 0.34509 0.34552 Eigenvalues --- 0.34647 0.34697 0.34818 0.35334 0.35419 Eigenvalues --- 0.35420 0.35471 0.35490 0.35496 0.35651 Eigenvalues --- 0.35798 0.35942 0.35985 0.36525 0.36957 Eigenvalues --- 0.40268 0.40391 0.40985 0.42101 0.42446 Eigenvalues --- 0.43004 0.44417 0.45514 0.45964 0.46735 Eigenvalues --- 0.46886 0.46958 0.47579 0.47772 0.48104 Eigenvalues --- 0.48454 0.48999 0.49449 0.51196 0.52092 Eigenvalues --- 0.52596 0.54076 0.54437 0.56566 0.59610 Eigenvalues --- 0.63150 0.68221 1.26421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.81872920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74080516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.474954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976629 6.695425 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387066 9.360031 -0.035993 4 8 0 1.081030 8.426382 4.479690 5 7 0 1.111807 11.204130 5.090489 6 7 0 2.122533 10.931642 5.940638 7 7 0 2.691125 12.623238 4.552736 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765543 4.212363 11.970360 10 6 0 3.042683 11.807414 5.578803 11 6 0 1.467816 12.209640 4.271987 12 6 0 -0.110348 10.433940 5.116215 13 6 0 -0.055251 9.193686 4.184282 14 6 0 -1.352907 8.342870 4.379063 15 6 0 -1.366168 7.118970 3.456172 16 6 0 -1.476041 7.894215 5.808499 17 6 0 -2.183967 7.277353 8.050534 18 6 0 -0.864697 7.031787 7.769194 19 6 0 2.980431 4.692427 11.260083 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115399 6.360246 10.059250 22 6 0 0.815453 5.786601 10.908681 23 6 0 2.015177 5.282121 10.387267 24 6 0 2.268704 5.360178 9.011578 25 6 0 1.328066 5.933186 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289380 1.978348 28 6 0 1.299982 9.719842 0.665839 29 6 0 0.336203 10.505663 0.054434 30 6 0 -0.782284 10.869042 0.796880 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000109 11.862377 6.079626 33 1 0 0.813088 12.606163 3.508434 34 1 0 0.897909 7.979767 5.329481 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733963 7.070001 8.957328 37 1 0 -1.029298 6.766894 10.479609 38 1 0 0.623722 5.734061 11.974924 39 1 0 3.197097 4.969568 8.608830 40 1 0 1.518927 5.987315 7.104942 41 1 0 1.958320 8.675347 2.423473 42 1 0 0.459783 10.823358 -0.974727 43 1 0 -1.569055 11.481933 0.371087 44 1 0 -0.941546 11.084416 4.839241 45 1 0 -0.251311 10.109646 6.148735 46 1 0 -0.485295 6.498884 3.638160 47 1 0 -2.260644 6.517206 3.635762 48 1 0 -1.365694 7.427317 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595338 2.844276 0.000000 6 N 5.931241 5.179520 6.185471 3.081464 1.348543 7 N 7.626800 5.319527 5.638919 4.495702 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683417 13.135874 9.004149 10.161680 10 C 7.211650 5.837835 6.159988 4.060481 2.081029 11 C 6.590659 4.012439 5.246330 3.808646 1.344522 12 C 4.083922 3.009982 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874924 2.437448 3.842884 15 C 3.712543 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262398 17 C 1.713046 6.333871 9.519653 4.973067 5.919761 18 C 2.540638 6.346788 8.770155 4.068364 5.337647 19 C 8.183165 11.567598 12.236827 7.970186 9.162855 20 C 3.979676 7.629917 9.467175 4.744726 6.048308 21 C 4.695247 8.721916 10.824739 6.068925 7.046832 22 C 6.069245 9.946396 11.620036 6.954919 7.955426 23 C 6.759229 10.210640 11.198749 6.757105 7.996382 24 C 6.292592 9.301322 9.892996 5.599124 7.131979 25 C 4.977816 7.982387 8.956414 4.461151 6.108876 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670766 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704779 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998995 6.912951 6.801797 4.784023 3.123134 33 H 6.771971 3.404832 5.057444 4.299500 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843495 37 H 4.419104 8.734631 11.356662 6.573158 7.301781 38 H 6.765907 10.809682 12.669616 7.977233 8.806550 39 H 7.118196 9.739908 9.729608 5.785940 7.456334 40 H 4.922004 7.361007 7.944924 3.610090 5.607042 41 H 6.555292 4.510767 2.588742 2.249366 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364214 2.554670 4.507669 5.765411 5.434791 44 H 4.146814 2.310691 6.149883 3.359350 2.072128 45 H 3.494278 3.840547 6.765635 2.719232 2.043495 46 H 4.204404 4.648733 5.471382 2.622365 5.176808 47 H 3.462204 4.386495 6.569980 3.940045 5.954571 48 H 4.608834 3.468010 4.877588 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430787 0.000000 9 N 9.176369 11.265804 7.627323 0.000000 10 C 1.320824 1.357194 5.736143 9.952855 0.000000 11 C 2.201438 1.321502 5.663094 11.335826 2.085608 12 C 2.431694 3.599831 3.369528 10.035430 3.470162 13 C 3.293633 4.409100 2.965390 10.001753 4.286427 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734115 6.925392 3.169173 10.357327 6.776802 16 C 4.710961 6.426964 1.304380 8.888125 5.982036 17 C 6.029215 8.036143 2.305425 7.756022 7.344983 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243803 10.390860 6.482208 1.162479 9.105155 20 C 5.630242 7.867181 2.461140 5.389748 6.854078 21 C 6.547440 8.799053 3.730690 4.829850 7.727841 22 C 7.270582 9.521333 4.875024 3.508335 8.343760 23 C 7.190349 9.401630 5.085704 2.591206 8.170467 24 C 6.363431 8.532980 4.248314 3.508902 7.345055 25 C 5.530794 7.726941 2.867741 4.831009 6.645696 26 C 4.018077 4.363504 4.421553 11.335313 4.647521 27 C 4.390325 4.473169 5.177614 11.501020 4.770033 28 C 5.474354 5.047074 6.526873 12.814191 5.615352 29 C 6.166022 5.501318 7.202010 13.905225 6.287944 30 C 5.907632 5.408163 6.683547 13.778271 6.194974 31 C 4.902434 4.858709 5.358713 12.559586 5.424193 32 H 2.100209 2.150289 6.356991 9.658079 1.081901 33 H 3.230214 2.148926 6.155770 12.279131 3.145715 34 H 3.253734 5.037934 1.905805 8.155853 4.394667 35 H 5.082962 6.123451 3.320573 10.941008 6.138306 36 H 6.899148 8.925831 3.349427 7.712849 8.199216 37 H 6.919640 9.125028 4.072026 5.633691 8.124393 38 H 8.103943 10.335559 5.833616 3.490935 9.145892 39 H 6.619688 8.676783 4.888205 3.492330 7.480711 40 H 5.115302 7.205780 2.520769 5.645355 6.206809 41 H 4.181899 4.544954 4.920265 10.692396 4.576220 42 H 7.113279 6.226661 8.275345 14.906662 7.112559 43 H 6.704516 6.077656 7.445160 14.691757 6.963790 44 H 3.259600 3.955547 4.080063 10.965156 4.116279 45 H 2.520737 4.186082 2.760406 9.208930 3.749351 46 H 5.634848 6.959440 2.985556 9.629297 6.662823 47 H 6.634149 7.914827 3.468626 10.540054 7.738668 48 H 6.076902 6.932243 4.175804 11.318456 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206969 4.782695 4.811618 3.912248 4.669266 18 C 6.669426 4.379725 4.263872 3.667461 4.342952 19 C 10.374487 8.959074 8.918725 8.913584 9.256460 20 C 7.386163 5.359543 5.275985 4.929740 5.473937 21 C 8.379404 6.405358 6.522826 6.142210 6.763189 22 C 9.258873 7.483818 7.588406 7.339769 7.878742 23 C 9.256715 7.670925 7.619976 7.537286 7.927647 24 C 8.367812 6.824720 6.587818 6.593384 6.867910 25 C 7.390176 5.626433 5.332665 5.231825 5.558180 26 C 3.299741 2.514497 1.523586 2.534747 2.994840 27 C 3.724037 3.582629 2.532698 3.619724 3.661315 28 C 4.385381 4.722797 3.806959 4.766750 4.653907 29 C 4.687413 5.081946 4.350881 5.121834 5.093091 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660613 3.108405 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585495 4.860575 5.904335 34 H 4.397148 2.661772 1.921872 2.470083 3.062075 35 H 4.899177 2.735813 2.167488 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668860 37 H 8.625175 6.561836 6.816834 6.309127 7.040320 38 H 10.098558 8.346833 8.551264 8.271037 8.857018 39 H 8.614945 7.279898 6.928028 7.069133 7.210632 40 H 6.837074 5.136346 4.614012 4.607221 4.787269 41 H 4.018560 3.823989 2.724626 3.859935 3.813266 42 H 5.519594 6.129949 5.434746 6.172661 6.057182 43 H 4.996915 5.073692 4.697673 5.095519 5.347370 44 H 2.718995 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541134 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281013 6.755768 27 C 4.868254 7.229968 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897412 11.846384 8.739471 29 C 6.573671 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719560 9.088156 31 C 4.527892 6.852972 6.606900 11.479947 7.760433 32 H 6.768164 7.946680 7.060849 8.904216 7.157134 33 H 5.721264 7.616379 7.214063 11.287721 8.079081 34 H 2.423307 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939257 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183335 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609144 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376763 5.133199 5.001432 9.872519 6.121808 45 H 2.554185 3.920955 3.532046 8.118886 4.475629 46 H 2.763855 4.791716 4.182508 8.565527 5.078146 47 H 2.689339 4.480392 4.393030 9.430214 5.579035 48 H 3.434342 5.703695 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070156 9.021930 7.912585 6.702587 27 C 8.693269 9.599853 9.351821 8.128867 7.044979 28 C 10.076029 10.982757 10.710323 9.465540 8.406251 29 C 10.839039 11.845417 11.699221 10.509092 9.368451 30 C 10.323055 11.429457 11.446178 10.350718 9.120964 31 C 8.969707 10.100019 10.178245 9.135209 7.873583 32 H 7.940294 8.389092 8.111442 7.339802 6.831430 33 H 9.098723 10.063304 10.119533 9.214538 8.156724 34 H 5.101016 5.995353 5.840102 4.722200 3.528035 35 H 6.800798 8.069982 8.397423 7.540833 6.166303 36 H 2.928287 4.248912 5.272151 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244095 9.036025 8.656745 7.381722 6.399160 42 H 11.916327 12.911654 12.736540 11.525833 10.407192 43 H 11.054651 12.213254 12.312930 11.263320 10.000927 44 H 7.088638 8.245725 8.555082 7.776952 6.541105 45 H 5.419281 6.517960 6.812278 6.091289 4.901662 46 H 6.433229 7.420227 7.299542 6.144492 4.914647 47 H 6.774062 7.930417 8.086464 7.124121 5.812669 48 H 7.825987 8.928258 8.927683 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616957 5.600294 6.417962 7.181074 7.194818 33 H 3.148146 3.671626 4.080228 4.070582 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294818 8.306223 9.593912 10.024531 9.210574 37 H 8.335450 9.139986 10.509782 11.159178 10.518738 38 H 10.049576 10.624845 12.009961 12.843245 12.381177 39 H 8.134056 8.165227 9.447500 10.583514 10.567205 40 H 5.881336 6.107113 7.445921 8.457184 8.301715 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431478 46 H 3.321364 3.651455 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402154 48 H 2.662842 3.187460 3.923778 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462112 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026035 4.972619 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850881 8.751901 8.539385 5.213391 5.205143 37 H 9.141964 8.403495 9.278401 5.631075 6.814888 38 H 11.035672 9.149360 10.906104 7.019992 8.938923 39 H 9.429205 7.385968 9.487630 5.010160 8.078580 40 H 7.113756 6.459403 7.565859 2.740035 5.624280 41 H 3.368894 5.262463 4.235565 3.170675 4.520368 42 H 3.389605 7.960990 4.837556 6.929718 6.060491 43 H 2.135754 7.984219 4.096516 6.552613 4.572662 44 H 2.806491 5.154002 2.676845 3.641808 2.556952 45 H 4.104420 4.599067 3.786387 2.555048 3.024809 46 H 4.246074 7.405854 6.245117 2.639476 3.062180 47 H 4.424373 8.587220 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725283 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763467 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801669 10.082784 7.316147 5.416155 42 H 11.087535 12.242307 13.914786 11.558733 9.475766 43 H 9.723461 11.167146 13.133748 11.532022 9.223409 44 H 6.023863 7.103692 9.055072 8.290327 6.096537 45 H 4.826096 5.525914 7.338659 6.660630 4.587122 46 H 5.803122 6.868274 8.444910 6.372314 4.036977 47 H 5.371096 6.958218 8.858583 7.544105 5.157630 48 H 6.700428 8.105732 9.917365 8.081582 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490517 6.393198 6.056326 4.762128 4.404014 47 H 4.891510 6.870246 5.982050 4.903854 4.822663 48 H 3.550618 5.129052 4.541982 4.412032 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595260598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000036 -0.000009 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1378 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2401 568. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 0.000000624 0.000000174 2 9 0.000000317 0.000001068 0.000000637 3 9 -0.000000328 0.000000499 -0.000000059 4 8 -0.000000127 0.000000013 -0.000000217 5 7 0.000000749 0.000000024 0.000000257 6 7 0.000000741 -0.000000561 0.000000424 7 7 0.000000721 -0.000000403 0.000000365 8 7 -0.000000334 0.000000075 -0.000000048 9 7 -0.000000447 -0.000002043 -0.000001119 10 6 0.000000803 -0.000000881 0.000000407 11 6 0.000000793 0.000000031 0.000000603 12 6 0.000000453 0.000000029 0.000000382 13 6 0.000000109 0.000000402 0.000000148 14 6 -0.000000129 0.000000614 0.000000154 15 6 -0.000000532 0.000000743 -0.000000086 16 6 -0.000000028 0.000000358 -0.000000021 17 6 0.000000040 0.000000189 -0.000000026 18 6 -0.000000112 -0.000000250 -0.000000039 19 6 -0.000000398 -0.000001728 -0.000000955 20 6 -0.000000229 -0.000000495 -0.000000324 21 6 -0.000000078 -0.000000730 -0.000000455 22 6 -0.000000039 -0.000001119 -0.000000590 23 6 -0.000000421 -0.000001267 -0.000000759 24 6 -0.000000514 -0.000001136 -0.000000766 25 6 -0.000000363 -0.000000768 -0.000000489 26 6 0.000000031 0.000000556 0.000000229 27 6 -0.000000120 0.000000423 0.000000019 28 6 -0.000000182 0.000000596 0.000000193 29 6 -0.000000026 0.000001006 0.000000336 30 6 0.000000142 0.000001128 0.000000509 31 6 0.000000124 0.000000929 0.000000479 32 1 0.000000920 -0.000001014 0.000000254 33 1 0.000000874 0.000000211 0.000000751 34 1 -0.000000218 -0.000000124 -0.000000041 35 1 -0.000000011 0.000000899 0.000000329 36 1 0.000000009 0.000000125 0.000000062 37 1 0.000000044 -0.000000544 -0.000000184 38 1 -0.000000051 -0.000001251 -0.000000536 39 1 -0.000000595 -0.000001300 -0.000000906 40 1 -0.000000495 -0.000000615 -0.000000585 41 1 -0.000000266 0.000000161 -0.000000142 42 1 -0.000000048 0.000001135 0.000000410 43 1 0.000000240 0.000001403 0.000000726 44 1 0.000000586 0.000000436 0.000000545 45 1 0.000000456 0.000000046 0.000000390 46 1 -0.000000700 0.000000547 -0.000000297 47 1 -0.000000698 0.000000969 -0.000000118 48 1 -0.000000575 0.000000988 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000599 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 0.000000045 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= -3.05D-11 DEPred=-2.47D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00294 0.00322 0.00412 0.00583 Eigenvalues --- 0.00806 0.00961 0.01139 0.01395 0.01635 Eigenvalues --- 0.01806 0.01920 0.02045 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02231 0.02237 Eigenvalues --- 0.02246 0.02262 0.02272 0.02296 0.02421 Eigenvalues --- 0.02497 0.02516 0.03258 0.04647 0.04683 Eigenvalues --- 0.04946 0.05164 0.05471 0.05555 0.05594 Eigenvalues --- 0.05822 0.05959 0.06742 0.06905 0.07307 Eigenvalues --- 0.07444 0.08582 0.08607 0.09809 0.12742 Eigenvalues --- 0.15069 0.15587 0.15772 0.15839 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16081 0.16170 0.16814 0.18317 Eigenvalues --- 0.19016 0.19400 0.20832 0.22024 0.22168 Eigenvalues --- 0.22381 0.22938 0.23275 0.23420 0.23973 Eigenvalues --- 0.24356 0.24660 0.24782 0.24926 0.25017 Eigenvalues --- 0.25116 0.25285 0.25809 0.26074 0.27183 Eigenvalues --- 0.27771 0.29529 0.29817 0.30822 0.31472 Eigenvalues --- 0.32892 0.33714 0.34457 0.34509 0.34556 Eigenvalues --- 0.34668 0.34695 0.34819 0.35335 0.35419 Eigenvalues --- 0.35421 0.35469 0.35491 0.35495 0.35652 Eigenvalues --- 0.35802 0.35939 0.35984 0.36532 0.36965 Eigenvalues --- 0.40280 0.40395 0.40988 0.42103 0.42448 Eigenvalues --- 0.43000 0.44428 0.45512 0.46042 0.46736 Eigenvalues --- 0.46882 0.46957 0.47579 0.47774 0.48103 Eigenvalues --- 0.48432 0.48978 0.49481 0.51215 0.52099 Eigenvalues --- 0.52628 0.54085 0.54440 0.56551 0.59623 Eigenvalues --- 0.63121 0.68238 1.26440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.18790158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77551304D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 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0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.160703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976631 6.695423 2 9 0 -1.994689 10.815157 2.800201 3 9 0 2.387076 9.360046 -0.035988 4 8 0 1.081034 8.426380 4.479690 5 7 0 1.111800 11.204133 5.090490 6 7 0 2.122535 10.931644 5.940627 7 7 0 2.691098 12.623263 4.552742 8 7 0 -0.489726 7.380862 6.490458 9 7 0 3.765534 4.212350 11.970362 10 6 0 3.042673 11.807428 5.578795 11 6 0 1.467791 12.209658 4.271998 12 6 0 -0.110350 10.433934 5.116217 13 6 0 -0.055248 9.193682 4.184281 14 6 0 -1.352903 8.342863 4.379059 15 6 0 -1.366158 7.118962 3.456168 16 6 0 -1.476038 7.894208 5.808495 17 6 0 -2.183963 7.277357 8.050533 18 6 0 -0.864695 7.031785 7.769192 19 6 0 2.980424 4.692416 11.260084 20 6 0 0.122872 6.437169 8.679379 21 6 0 -0.115379 6.360286 10.059255 22 6 0 0.815471 5.786640 10.908687 23 6 0 2.015173 5.282114 10.387267 24 6 0 2.268682 5.360129 9.011573 25 6 0 1.328046 5.933140 8.170865 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185423 9.289386 1.978350 28 6 0 1.299990 9.719851 0.665842 29 6 0 0.336209 10.505671 0.054437 30 6 0 -0.782281 10.869043 0.796883 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000104 11.862394 6.079610 33 1 0 0.813052 12.606184 3.508456 34 1 0 0.897912 7.979763 5.329479 35 1 0 -2.211506 8.977337 4.142491 36 1 0 -2.733957 7.070008 8.957329 37 1 0 -1.029261 6.766972 10.479616 38 1 0 0.623754 5.734133 11.974934 39 1 0 3.197059 4.969484 8.608822 40 1 0 1.518893 5.987237 7.104932 41 1 0 1.958328 8.675355 2.423475 42 1 0 0.459790 10.823369 -0.974723 43 1 0 -1.569053 11.481934 0.371089 44 1 0 -0.941552 11.084404 4.839246 45 1 0 -0.251310 10.109637 6.148737 46 1 0 -0.485285 6.498878 3.638159 47 1 0 -2.260633 6.517197 3.635755 48 1 0 -1.365681 7.427309 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441387 3.879046 5.595334 2.844281 0.000000 6 N 5.931240 5.179515 6.185453 3.081462 1.348543 7 N 7.626790 5.319516 5.638923 4.495717 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375179 9 N 9.342804 12.683418 13.135881 9.004152 10.161691 10 C 7.211647 5.837826 6.159974 4.060486 2.081029 11 C 6.590645 4.012429 5.246343 3.808662 1.344522 12 C 4.083911 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333865 9.519655 4.973066 5.919753 18 C 2.540638 6.346784 8.770157 4.068363 5.337646 19 C 8.183164 11.567598 12.236833 7.970189 9.162865 20 C 3.979676 7.629914 9.467178 4.744726 6.048310 21 C 4.695248 8.721900 10.824730 6.068912 7.046804 22 C 6.069246 9.946383 11.620030 6.954909 7.955405 23 C 6.759228 10.210639 11.198755 6.757107 7.996390 24 C 6.292591 9.301334 9.893014 5.599140 7.132016 25 C 4.977814 7.982399 8.956432 4.461169 6.108915 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670762 29 C 7.835389 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602181 1.352672 4.066159 3.684594 3.674990 32 H 7.998995 6.912943 6.801775 4.784026 3.123134 33 H 6.771951 3.404822 5.057474 4.299520 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447720 7.244508 10.599482 6.036817 6.843485 37 H 4.419106 8.734602 11.356643 6.573134 7.301727 38 H 6.765909 10.809662 12.669602 7.977216 8.806512 39 H 7.118194 9.739929 9.729638 5.785968 7.456394 40 H 4.922000 7.361031 7.944956 3.610129 5.607112 41 H 6.555293 4.510767 2.588742 2.249368 3.771512 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364209 2.554670 4.507669 5.765411 5.434785 44 H 4.146796 2.310692 6.149885 3.359350 2.072128 45 H 3.494269 3.840550 6.765633 2.719230 2.043495 46 H 4.204410 4.648735 5.471390 2.622364 5.176811 47 H 3.462214 4.386495 6.569985 3.940044 5.954572 48 H 4.608839 3.468014 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430797 0.000000 9 N 9.176386 11.265831 7.627323 0.000000 10 C 1.320824 1.357194 5.736154 9.952882 0.000000 11 C 2.201438 1.321502 5.663100 11.335844 2.085608 12 C 2.431695 3.599830 3.369527 10.035431 3.470162 13 C 3.293629 4.409104 2.965391 10.001755 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723956 15 C 5.734113 6.925398 3.169171 10.357324 6.776803 16 C 4.710966 6.426967 1.304380 8.888125 5.982040 17 C 6.029215 8.036136 2.305425 7.756020 7.344982 18 C 5.241764 7.365721 1.377540 6.858430 6.547681 19 C 8.243819 10.390884 6.482207 1.162479 9.105180 20 C 5.630250 7.867190 2.461140 5.389747 6.854090 21 C 6.547416 8.799027 3.730686 4.829850 7.727818 22 C 7.270564 9.521315 4.875021 3.508335 8.343744 23 C 7.190363 9.401650 5.085704 2.591206 8.170489 24 C 6.363477 8.533037 4.248317 3.508902 7.345113 25 C 5.530842 7.726996 2.867745 4.831009 6.645753 26 C 4.018067 4.363504 4.421553 11.335316 4.647514 27 C 4.390311 4.473174 5.177617 11.501025 4.770023 28 C 5.474338 5.047075 6.526876 12.814197 5.615339 29 C 6.166007 5.501313 7.202011 13.905230 6.287929 30 C 5.907620 5.408154 6.683547 13.778274 6.194960 31 C 4.902424 4.858702 5.358713 12.559588 5.424183 32 H 2.100209 2.150289 6.357004 9.658113 1.081901 33 H 3.230214 2.148926 6.155774 12.279147 3.145715 34 H 3.253736 5.037949 1.905805 8.155856 4.394676 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899148 8.925820 3.349426 7.712844 8.199214 37 H 6.919590 9.124969 4.072019 5.633692 8.124339 38 H 8.103908 10.335519 5.833612 3.490935 9.145856 39 H 6.619760 8.676872 4.888210 3.492330 7.480801 40 H 5.115383 7.205870 2.520777 5.645355 6.206901 41 H 4.181885 4.544965 4.920268 10.692402 4.576214 42 H 7.113262 6.226654 8.275347 14.906667 7.112542 43 H 6.704505 6.077643 7.445160 14.691759 6.963775 44 H 3.259602 3.955543 4.080058 10.965154 4.116279 45 H 2.520742 4.186081 2.760404 9.208928 3.749353 46 H 5.634847 6.959452 2.985554 9.629293 6.662827 47 H 6.634149 7.914831 3.468625 10.540051 7.738670 48 H 6.076897 6.932247 4.175802 11.318453 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206957 4.782683 4.811615 3.912248 4.669271 18 C 6.669424 4.379718 4.263870 3.667461 4.342953 19 C 10.374503 8.959074 8.918726 8.913584 9.256458 20 C 7.386166 5.359538 5.275983 4.929740 5.473938 21 C 8.379374 6.405330 6.522811 6.142206 6.763194 22 C 9.258851 7.483795 7.588394 7.339765 7.878745 23 C 9.256728 7.670924 7.619977 7.537286 7.927645 24 C 8.367857 6.824741 6.587832 6.593387 6.867903 25 C 7.390221 5.626455 5.332681 5.231829 5.558172 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724049 3.582629 2.532698 3.619725 3.661319 28 C 4.385390 4.722796 3.806959 4.766751 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093096 30 C 4.351608 4.392888 3.848361 4.420316 4.634201 31 C 3.660611 3.108405 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211542 6.628247 7.627540 33 H 1.081162 2.855913 3.585506 4.860578 5.904345 34 H 4.397162 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125455 5.740510 5.870900 4.948538 5.668866 37 H 8.625116 6.561787 6.816807 6.309118 7.040328 38 H 10.098517 8.346798 8.551245 8.271031 8.857024 39 H 8.615017 7.279935 6.928052 7.069139 7.210621 40 H 6.837151 5.136392 4.614044 4.607229 4.787254 41 H 4.018577 3.823989 2.724626 3.859937 3.813269 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996908 5.073692 4.697673 5.095519 5.347373 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068712 4.220178 2.783012 2.168404 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402402 22 C 5.975350 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716587 1.401812 26 C 3.860724 6.240623 5.749205 10.281016 6.755768 27 C 4.868256 7.229968 6.544739 10.512124 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214644 7.958922 12.719562 9.088156 31 C 4.527891 6.852967 6.606898 11.479949 7.760431 32 H 6.768171 7.946684 7.060860 8.904248 7.157150 33 H 5.721261 7.616361 7.214058 11.287734 8.079081 34 H 2.423306 4.170787 3.155573 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215237 6.603770 2.939255 37 H 4.825934 2.737566 2.728297 4.581538 2.162645 38 H 6.862945 5.066136 4.646251 2.673963 3.406732 39 H 6.183339 5.881612 4.632052 2.674488 3.407301 40 H 3.779801 4.033573 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264780 9.746494 6.893092 42 H 7.638027 10.050815 9.622183 13.915196 10.609145 43 H 6.515045 8.776699 8.662094 13.614900 9.866101 44 H 3.376754 5.133182 5.001421 9.872516 6.121799 45 H 2.554183 3.920943 3.532038 8.118883 4.475622 46 H 2.763856 4.791721 4.182509 8.565523 5.078146 47 H 2.689340 4.480401 4.393034 9.430212 5.579036 48 H 3.434342 5.703700 5.399227 10.233802 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029960 9.070145 9.021932 7.912600 6.702603 27 C 8.693258 9.599845 9.351824 8.128883 7.044996 28 C 10.076018 10.982749 10.710327 9.465557 8.406267 29 C 10.839028 11.845408 11.699224 10.509107 9.368467 30 C 10.323042 11.429446 11.446179 10.350732 9.120978 31 C 8.969693 10.100007 10.178246 9.135222 7.873597 32 H 7.940275 8.389080 8.111470 7.339869 6.831493 33 H 9.098691 10.063280 10.119542 9.214579 8.156763 34 H 5.101004 5.995343 5.840103 4.722214 3.528052 35 H 6.800793 8.069978 8.397423 7.540838 6.166308 36 H 2.928292 4.248914 5.272147 5.287062 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244085 9.036018 8.656749 7.381740 6.399179 42 H 11.916316 12.911645 12.736544 11.525848 10.407208 43 H 11.054636 12.213242 12.312931 11.263332 10.000940 44 H 7.088607 8.245699 8.555077 7.776969 6.541123 45 H 5.419249 6.517933 6.812273 6.091307 4.901683 46 H 6.433235 7.420231 7.299539 6.144482 4.914637 47 H 6.774074 7.930427 8.086462 7.124108 5.812655 48 H 7.825990 8.928259 8.927681 7.816091 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600280 6.417943 7.181054 7.194801 33 H 3.148162 3.671653 4.080254 4.070600 3.593797 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335425 9.139963 10.509760 11.159154 10.518713 38 H 10.049558 10.624829 12.009946 12.843228 12.381158 39 H 8.134082 8.165255 9.447528 10.583540 10.567230 40 H 5.881366 6.107146 7.445952 8.457213 8.301742 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732498 5.438042 5.221054 47 H 4.004023 4.723064 5.635194 5.956287 5.402157 48 H 2.662844 3.187462 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026044 4.972634 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850877 8.751903 8.539364 5.213389 5.205144 37 H 9.141938 8.403445 9.278339 5.631054 6.814878 38 H 11.035653 9.149326 10.906061 7.019978 8.938917 39 H 9.429229 7.386068 9.487697 5.010184 8.078587 40 H 7.113783 6.459501 7.565930 2.740074 5.624289 41 H 3.368894 5.262452 4.235594 3.170677 4.520368 42 H 3.389605 7.960968 4.837573 6.929719 6.060490 43 H 2.135754 7.984201 4.096515 6.552614 4.572661 44 H 2.806492 5.154002 2.676836 3.641806 2.556948 45 H 4.104421 4.599071 3.786382 2.555045 3.024813 46 H 4.246078 7.405856 6.245133 2.639474 3.062180 47 H 4.424374 8.587223 6.821987 3.870944 2.512267 48 H 3.062525 7.870426 5.725295 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301636 4.959095 4.305496 0.000000 40 H 4.763455 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801649 10.082770 7.316178 5.416190 42 H 11.087533 12.242283 13.914770 11.558760 9.475794 43 H 9.723456 11.167119 13.133729 11.532045 9.223434 44 H 6.023845 7.103639 9.055034 8.290359 6.096575 45 H 4.826083 5.525861 7.338621 6.660664 4.587168 46 H 5.803128 6.868284 8.444917 6.372299 4.036957 47 H 5.371107 6.958239 8.858599 7.544085 5.157602 48 H 6.700433 8.105737 9.917369 8.081573 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986161 4.529482 0.000000 45 H 4.562592 7.194355 6.082833 1.772392 0.000000 46 H 3.490524 6.393205 6.056331 4.762126 4.404013 47 H 4.891514 6.870250 5.982051 4.903850 4.822664 48 H 3.550620 5.129056 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593168725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000024 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2245. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2337 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1505. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000042 0.000000552 0.000000299 2 9 0.000000321 0.000001063 0.000000636 3 9 -0.000000311 0.000000473 -0.000000055 4 8 -0.000000067 -0.000000039 -0.000000116 5 7 0.000000463 -0.000000272 0.000000503 6 7 0.000000624 -0.000000451 0.000000223 7 7 0.000001144 -0.000000461 0.000000634 8 7 -0.000000114 -0.000000005 -0.000000269 9 7 -0.000000482 -0.000002019 -0.000001153 10 6 0.000000845 -0.000000591 0.000000220 11 6 0.000000844 -0.000000129 0.000000593 12 6 0.000000476 0.000000211 0.000000360 13 6 0.000000002 0.000000379 0.000000157 14 6 -0.000000190 0.000000550 0.000000113 15 6 -0.000000549 0.000000843 -0.000000069 16 6 -0.000000145 0.000000429 0.000000126 17 6 -0.000000179 0.000000182 0.000000014 18 6 -0.000000179 -0.000000044 -0.000000151 19 6 -0.000000329 -0.000001751 -0.000000892 20 6 -0.000000182 -0.000000562 -0.000000380 21 6 -0.000000126 -0.000000712 -0.000000318 22 6 -0.000000216 -0.000001119 -0.000000525 23 6 -0.000000301 -0.000001340 -0.000000731 24 6 -0.000000409 -0.000001112 -0.000000781 25 6 -0.000000413 -0.000000709 -0.000000622 26 6 0.000000010 0.000000551 0.000000244 27 6 -0.000000143 0.000000406 0.000000069 28 6 -0.000000207 0.000000665 0.000000102 29 6 -0.000000008 0.000000964 0.000000369 30 6 0.000000142 0.000001119 0.000000551 31 6 0.000000130 0.000000933 0.000000456 32 1 0.000000860 -0.000001039 0.000000231 33 1 0.000000787 0.000000269 0.000000640 34 1 -0.000000116 -0.000000156 -0.000000118 35 1 -0.000000015 0.000000875 0.000000334 36 1 -0.000000033 0.000000131 0.000000013 37 1 0.000000053 -0.000000596 -0.000000186 38 1 -0.000000074 -0.000001267 -0.000000529 39 1 -0.000000569 -0.000001280 -0.000000931 40 1 -0.000000461 -0.000000579 -0.000000576 41 1 -0.000000252 0.000000134 -0.000000118 42 1 -0.000000053 0.000001137 0.000000411 43 1 0.000000247 0.000001402 0.000000721 44 1 0.000000579 0.000000443 0.000000610 45 1 0.000000471 0.000000020 0.000000332 46 1 -0.000000674 0.000000536 -0.000000284 47 1 -0.000000673 0.000000986 -0.000000113 48 1 -0.000000570 0.000000981 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000598 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 0.000000039 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= -1.41D-11 DEPred=-1.16D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00299 0.00322 0.00415 0.00597 Eigenvalues --- 0.00802 0.00957 0.01132 0.01398 0.01635 Eigenvalues --- 0.01807 0.01920 0.02043 0.02077 0.02080 Eigenvalues --- 0.02139 0.02149 0.02179 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02232 0.02237 Eigenvalues --- 0.02245 0.02262 0.02272 0.02296 0.02419 Eigenvalues --- 0.02497 0.02516 0.03256 0.04643 0.04683 Eigenvalues --- 0.04920 0.05159 0.05472 0.05556 0.05593 Eigenvalues --- 0.05802 0.05950 0.06744 0.06903 0.07305 Eigenvalues --- 0.07447 0.08569 0.08608 0.09802 0.12748 Eigenvalues --- 0.15107 0.15589 0.15766 0.15826 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16082 0.16172 0.16830 0.18257 Eigenvalues --- 0.18994 0.19398 0.20834 0.22017 0.22097 Eigenvalues --- 0.22357 0.22937 0.23265 0.23410 0.23979 Eigenvalues --- 0.24349 0.24667 0.24783 0.24927 0.25017 Eigenvalues --- 0.25117 0.25289 0.25811 0.26055 0.27205 Eigenvalues --- 0.27776 0.29534 0.29825 0.30838 0.31481 Eigenvalues --- 0.32898 0.33716 0.34453 0.34509 0.34552 Eigenvalues --- 0.34646 0.34694 0.34819 0.35335 0.35419 Eigenvalues --- 0.35421 0.35468 0.35490 0.35496 0.35654 Eigenvalues --- 0.35800 0.35948 0.35991 0.36532 0.36965 Eigenvalues --- 0.40270 0.40394 0.41001 0.42109 0.42447 Eigenvalues --- 0.43003 0.44433 0.45513 0.45972 0.46733 Eigenvalues --- 0.46872 0.46958 0.47580 0.47769 0.48103 Eigenvalues --- 0.48454 0.49007 0.49431 0.51203 0.52061 Eigenvalues --- 0.52581 0.54081 0.54422 0.56562 0.59608 Eigenvalues --- 0.63179 0.68225 1.26441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.70429850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75545385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.071519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976628 6.695424 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387067 9.360032 -0.035992 4 8 0 1.081030 8.426381 4.479690 5 7 0 1.111807 11.204130 5.090489 6 7 0 2.122534 10.931642 5.940637 7 7 0 2.691123 12.623239 4.552736 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765543 4.212363 11.970360 10 6 0 3.042683 11.807414 5.578802 11 6 0 1.467815 12.209641 4.271988 12 6 0 -0.110348 10.433939 5.116215 13 6 0 -0.055250 9.193686 4.184282 14 6 0 -1.352907 8.342870 4.379063 15 6 0 -1.366168 7.118970 3.456171 16 6 0 -1.476041 7.894214 5.808499 17 6 0 -2.183967 7.277352 8.050534 18 6 0 -0.864698 7.031787 7.769194 19 6 0 2.980430 4.692427 11.260083 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115398 6.360248 10.059250 22 6 0 0.815454 5.786603 10.908681 23 6 0 2.015177 5.282121 10.387267 24 6 0 2.268703 5.360177 9.011578 25 6 0 1.328065 5.933184 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289380 1.978348 28 6 0 1.299982 9.719842 0.665839 29 6 0 0.336204 10.505664 0.054434 30 6 0 -0.782284 10.869042 0.796881 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000110 11.862377 6.079624 33 1 0 0.813085 12.606164 3.508436 34 1 0 0.897909 7.979767 5.329481 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733963 7.070000 8.957328 37 1 0 -1.029297 6.766898 10.479609 38 1 0 0.623723 5.734064 11.974924 39 1 0 3.197096 4.969566 8.608830 40 1 0 1.518926 5.987312 7.104942 41 1 0 1.958320 8.675347 2.423473 42 1 0 0.459784 10.823359 -0.974727 43 1 0 -1.569054 11.481934 0.371087 44 1 0 -0.941546 11.084415 4.839242 45 1 0 -0.251311 10.109645 6.148735 46 1 0 -0.485296 6.498883 3.638160 47 1 0 -2.260644 6.517206 3.635761 48 1 0 -1.365694 7.427317 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595337 2.844277 0.000000 6 N 5.931242 5.179520 6.185469 3.081464 1.348543 7 N 7.626801 5.319526 5.638919 4.495703 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683417 13.135874 9.004149 10.161680 10 C 7.211651 5.837834 6.159986 4.060481 2.081029 11 C 6.590659 4.012438 5.246331 3.808648 1.344522 12 C 4.083922 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874924 2.437448 3.842884 15 C 3.712543 3.806203 5.595028 2.957312 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919761 18 C 2.540638 6.346787 8.770155 4.068364 5.337647 19 C 8.183165 11.567598 12.236827 7.970186 9.162855 20 C 3.979676 7.629917 9.467176 4.744726 6.048308 21 C 4.695247 8.721915 10.824738 6.068924 7.046830 22 C 6.069245 9.946395 11.620036 6.954919 7.955425 23 C 6.759229 10.210639 11.198750 6.757105 7.996382 24 C 6.292592 9.301323 9.892997 5.599124 7.131980 25 C 4.977816 7.982387 8.956415 4.461151 6.108877 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998996 6.912951 6.801794 4.784023 3.123134 33 H 6.771971 3.404832 5.057447 4.299501 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843495 37 H 4.419104 8.734629 11.356662 6.573157 7.301779 38 H 6.765907 10.809681 12.669615 7.977233 8.806548 39 H 7.118196 9.739909 9.729609 5.785941 7.456336 40 H 4.922004 7.361007 7.944926 3.610091 5.607045 41 H 6.555292 4.510767 2.588742 2.249366 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364214 2.554670 4.507669 5.765411 5.434791 44 H 4.146813 2.310691 6.149883 3.359350 2.072128 45 H 3.494279 3.840547 6.765635 2.719232 2.043495 46 H 4.204404 4.648733 5.471382 2.622365 5.176808 47 H 3.462204 4.386494 6.569981 3.940045 5.954571 48 H 4.608834 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430788 0.000000 9 N 9.176369 11.265805 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952855 0.000000 11 C 2.201438 1.321502 5.663094 11.335826 2.085608 12 C 2.431695 3.599831 3.369528 10.035429 3.470162 13 C 3.293633 4.409100 2.965390 10.001753 4.286426 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734115 6.925392 3.169173 10.357328 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029216 8.036143 2.305425 7.756022 7.344984 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243803 10.390860 6.482208 1.162479 9.105156 20 C 5.630243 7.867182 2.461140 5.389747 6.854079 21 C 6.547439 8.799052 3.730690 4.829850 7.727840 22 C 7.270581 9.521332 4.875024 3.508335 8.343760 23 C 7.190350 9.401631 5.085705 2.591206 8.170468 24 C 6.363432 8.532982 4.248314 3.508902 7.345057 25 C 5.530795 7.726943 2.867741 4.831009 6.645698 26 C 4.018076 4.363503 4.421553 11.335313 4.647521 27 C 4.390324 4.473169 5.177615 11.501020 4.770031 28 C 5.474352 5.047074 6.526874 12.814192 5.615351 29 C 6.166021 5.501317 7.202010 13.905225 6.287943 30 C 5.907631 5.408162 6.683547 13.778271 6.194972 31 C 4.902433 4.858708 5.358713 12.559586 5.424192 32 H 2.100209 2.150289 6.356992 9.658080 1.081901 33 H 3.230214 2.148926 6.155770 12.279131 3.145715 34 H 3.253734 5.037934 1.905805 8.155853 4.394667 35 H 5.082962 6.123450 3.320573 10.941008 6.138306 36 H 6.899149 8.925831 3.349426 7.712848 8.199217 37 H 6.919639 9.125025 4.072026 5.633691 8.124391 38 H 8.103942 10.335558 5.833616 3.490935 9.145891 39 H 6.619690 8.676787 4.888205 3.492330 7.480714 40 H 5.115304 7.205784 2.520770 5.645355 6.206812 41 H 4.181898 4.544954 4.920265 10.692396 4.576219 42 H 7.113277 6.226660 8.275345 14.906662 7.112557 43 H 6.704515 6.077654 7.445160 14.691757 6.963789 44 H 3.259600 3.955547 4.080062 10.965155 4.116279 45 H 2.520738 4.186082 2.760405 9.208929 3.749351 46 H 5.634849 6.959441 2.985556 9.629298 6.662824 47 H 6.634149 7.914827 3.468627 10.540055 7.738668 48 H 6.076902 6.932243 4.175804 11.318457 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669426 4.379724 4.263872 3.667461 4.342952 19 C 10.374488 8.959073 8.918725 8.913584 9.256461 20 C 7.386163 5.359542 5.275984 4.929740 5.473938 21 C 8.379402 6.405356 6.522825 6.142210 6.763190 22 C 9.258871 7.483817 7.588405 7.339769 7.878743 23 C 9.256715 7.670924 7.619976 7.537287 7.927648 24 C 8.367814 6.824720 6.587818 6.593384 6.867910 25 C 7.390178 5.626433 5.332665 5.231826 5.558180 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619724 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653907 29 C 4.687413 5.081946 4.350881 5.121834 5.093092 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660613 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860575 5.904336 34 H 4.397149 2.661771 1.921872 2.470083 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668861 37 H 8.625172 6.561834 6.816833 6.309126 7.040321 38 H 10.098556 8.346831 8.551263 8.271036 8.857019 39 H 8.614947 7.279899 6.928029 7.069133 7.210632 40 H 6.837077 5.136347 4.614013 4.607221 4.787269 41 H 4.018561 3.823989 2.724626 3.859935 3.813266 42 H 5.519594 6.129949 5.434746 6.172661 6.057182 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732536 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281013 6.755768 27 C 4.868255 7.229969 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897412 11.846384 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719560 9.088156 31 C 4.527892 6.852971 6.606900 11.479947 7.760433 32 H 6.768165 7.946682 7.060850 8.904218 7.157135 33 H 5.721264 7.616378 7.214062 11.287721 8.079080 34 H 2.423307 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746489 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609144 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376762 5.133199 5.001431 9.872518 6.121807 45 H 2.554185 3.920954 3.532045 8.118885 4.475628 46 H 2.763856 4.791716 4.182508 8.565527 5.078147 47 H 2.689339 4.480392 4.393031 9.430215 5.579035 48 H 3.434342 5.703696 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070155 9.021930 7.912586 6.702587 27 C 8.693269 9.599853 9.351821 8.128867 7.044980 28 C 10.076028 10.982757 10.710323 9.465541 8.406251 29 C 10.839039 11.845417 11.699221 10.509092 9.368452 30 C 10.323055 11.429456 11.446178 10.350719 9.120964 31 C 8.969707 10.100018 10.178245 9.135210 7.873584 32 H 7.940294 8.389092 8.111444 7.339805 6.831432 33 H 9.098721 10.063302 10.119533 9.214539 8.156725 34 H 5.101015 5.995352 5.840101 4.722200 3.528035 35 H 6.800798 8.069981 8.397423 7.540833 6.166304 36 H 2.928287 4.248912 5.272150 5.287070 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036025 8.656745 7.381722 6.399161 42 H 11.916327 12.911654 12.736541 11.525833 10.407193 43 H 11.054650 12.213254 12.312930 11.263320 10.000927 44 H 7.088636 8.245723 8.555080 7.776952 6.541105 45 H 5.419279 6.517958 6.812277 6.091288 4.901662 46 H 6.433230 7.420228 7.299543 6.144493 4.914648 47 H 6.774063 7.930418 8.086464 7.124121 5.812669 48 H 7.825988 8.928258 8.927684 7.816097 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600292 6.417960 7.181072 7.194816 33 H 3.148147 3.671628 4.080230 4.070583 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294818 8.306223 9.593913 10.024531 9.210574 37 H 8.335449 9.139985 10.509781 11.159177 10.518737 38 H 10.049575 10.624844 12.009961 12.843244 12.381176 39 H 8.134057 8.165228 9.447501 10.583515 10.567206 40 H 5.881337 6.107114 7.445922 8.457185 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402154 48 H 2.662842 3.187460 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026035 4.972620 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850881 8.751903 8.539384 5.213391 5.205144 37 H 9.141963 8.403495 9.278398 5.631074 6.814888 38 H 11.035671 9.149360 10.906101 7.019992 8.938923 39 H 9.429206 7.385971 9.487632 5.010161 8.078580 40 H 7.113757 6.459407 7.565862 2.740036 5.624280 41 H 3.368894 5.262461 4.235567 3.170676 4.520368 42 H 3.389605 7.960988 4.837558 6.929718 6.060491 43 H 2.135754 7.984217 4.096516 6.552614 4.572662 44 H 2.806491 5.154002 2.676844 3.641808 2.556951 45 H 4.104420 4.599068 3.786387 2.555047 3.024809 46 H 4.246074 7.405854 6.245118 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801668 10.082783 7.316149 5.416156 42 H 11.087535 12.242306 13.914786 11.558734 9.475767 43 H 9.723461 11.167145 13.133747 11.532022 9.223409 44 H 6.023862 7.103689 9.055069 8.290328 6.096537 45 H 4.826096 5.525911 7.338656 6.660631 4.587123 46 H 5.803122 6.868275 8.444911 6.372314 4.036977 47 H 5.371097 6.958219 8.858585 7.544106 5.157630 48 H 6.700428 8.105733 9.917366 8.081582 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762127 4.404014 47 H 4.891510 6.870246 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595132110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3138 1527. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000066 0.000000629 0.000000182 2 9 0.000000318 0.000001062 0.000000641 3 9 -0.000000329 0.000000498 -0.000000054 4 8 -0.000000119 0.000000009 -0.000000174 5 7 0.000000709 0.000000025 0.000000248 6 7 0.000000771 -0.000000622 0.000000448 7 7 0.000000709 -0.000000457 0.000000433 8 7 -0.000000255 0.000000047 -0.000000022 9 7 -0.000000483 -0.000002022 -0.000001151 10 6 0.000000818 -0.000000785 0.000000347 11 6 0.000000832 0.000000071 0.000000550 12 6 0.000000415 0.000000057 0.000000379 13 6 0.000000088 0.000000359 0.000000149 14 6 -0.000000123 0.000000615 0.000000151 15 6 -0.000000545 0.000000756 -0.000000091 16 6 -0.000000107 0.000000379 -0.000000023 17 6 0.000000051 0.000000182 -0.000000030 18 6 -0.000000114 -0.000000250 -0.000000021 19 6 -0.000000148 -0.000001876 -0.000000728 20 6 -0.000000227 -0.000000501 -0.000000338 21 6 -0.000000096 -0.000000698 -0.000000516 22 6 -0.000000248 -0.000001033 -0.000000512 23 6 -0.000000476 -0.000001235 -0.000000837 24 6 -0.000000474 -0.000001124 -0.000000966 25 6 -0.000000447 -0.000000730 -0.000000508 26 6 0.000000030 0.000000564 0.000000223 27 6 -0.000000123 0.000000424 0.000000025 28 6 -0.000000173 0.000000605 0.000000177 29 6 -0.000000024 0.000000997 0.000000343 30 6 0.000000142 0.000001129 0.000000509 31 6 0.000000127 0.000000927 0.000000487 32 1 0.000000915 -0.000001031 0.000000262 33 1 0.000000866 0.000000206 0.000000757 34 1 -0.000000211 -0.000000114 -0.000000081 35 1 -0.000000011 0.000000895 0.000000327 36 1 0.000000001 0.000000133 0.000000051 37 1 0.000000072 -0.000000545 -0.000000176 38 1 -0.000000029 -0.000001249 -0.000000499 39 1 -0.000000569 -0.000001334 -0.000000902 40 1 -0.000000486 -0.000000635 -0.000000566 41 1 -0.000000268 0.000000160 -0.000000140 42 1 -0.000000049 0.000001138 0.000000407 43 1 0.000000239 0.000001403 0.000000725 44 1 0.000000590 0.000000433 0.000000558 45 1 0.000000463 0.000000035 0.000000390 46 1 -0.000000692 0.000000543 -0.000000293 47 1 -0.000000690 0.000000976 -0.000000116 48 1 -0.000000573 0.000000986 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000057 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 67 DE= 3.32D-11 DEPred=-1.07D-11 R=-3.10D+00 Trust test=-3.10D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00291 0.00322 0.00410 0.00577 Eigenvalues --- 0.00808 0.00963 0.01145 0.01395 0.01635 Eigenvalues --- 0.01806 0.01920 0.02045 0.02078 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02232 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02296 0.02422 Eigenvalues --- 0.02497 0.02517 0.03259 0.04648 0.04683 Eigenvalues --- 0.04961 0.05164 0.05471 0.05555 0.05594 Eigenvalues --- 0.05832 0.05973 0.06744 0.06908 0.07318 Eigenvalues --- 0.07442 0.08584 0.08608 0.09821 0.12741 Eigenvalues --- 0.15053 0.15585 0.15779 0.15845 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16018 0.16082 0.16171 0.16812 0.18352 Eigenvalues --- 0.19019 0.19398 0.20820 0.22026 0.22197 Eigenvalues --- 0.22403 0.22939 0.23274 0.23426 0.23974 Eigenvalues --- 0.24357 0.24657 0.24780 0.24928 0.25016 Eigenvalues --- 0.25117 0.25285 0.25809 0.26091 0.27149 Eigenvalues --- 0.27768 0.29532 0.29812 0.30811 0.31470 Eigenvalues --- 0.32894 0.33706 0.34458 0.34509 0.34556 Eigenvalues --- 0.34675 0.34693 0.34819 0.35335 0.35419 Eigenvalues --- 0.35423 0.35466 0.35491 0.35495 0.35654 Eigenvalues --- 0.35803 0.35944 0.35989 0.36541 0.36974 Eigenvalues --- 0.40279 0.40395 0.41075 0.42135 0.42445 Eigenvalues --- 0.42999 0.44441 0.45514 0.45986 0.46725 Eigenvalues --- 0.46877 0.46956 0.47577 0.47767 0.48102 Eigenvalues --- 0.48432 0.48991 0.49441 0.51223 0.52058 Eigenvalues --- 0.52637 0.54092 0.54430 0.56550 0.59614 Eigenvalues --- 0.63134 0.68249 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.24663528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77584144D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.648245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976634 6.695422 2 9 0 -1.994689 10.815153 2.800200 3 9 0 2.387083 9.360054 -0.035985 4 8 0 1.081036 8.426380 4.479691 5 7 0 1.111794 11.204135 5.090490 6 7 0 2.122533 10.931646 5.940622 7 7 0 2.691083 12.623278 4.552746 8 7 0 -0.489725 7.380858 6.490456 9 7 0 3.765530 4.212340 11.970361 10 6 0 3.042666 11.807439 5.578793 11 6 0 1.467778 12.209667 4.272003 12 6 0 -0.110352 10.433931 5.116218 13 6 0 -0.055246 9.193681 4.184281 14 6 0 -1.352900 8.342858 4.379057 15 6 0 -1.366152 7.118958 3.456166 16 6 0 -1.476036 7.894205 5.808493 17 6 0 -2.183960 7.277361 8.050534 18 6 0 -0.864693 7.031785 7.769191 19 6 0 2.980421 4.692408 11.260083 20 6 0 0.122873 6.437167 8.679379 21 6 0 -0.115367 6.360311 10.059258 22 6 0 0.815482 5.786662 10.908690 23 6 0 2.015171 5.282109 10.387267 24 6 0 2.268668 5.360099 9.011569 25 6 0 1.328034 5.933112 8.170861 26 6 0 0.069025 9.646631 2.734899 27 6 0 1.185427 9.289389 1.978351 28 6 0 1.299995 9.719856 0.665845 29 6 0 0.336213 10.505674 0.054439 30 6 0 -0.782279 10.869043 0.796883 31 6 0 -0.894948 10.438596 2.108466 32 1 0 4.000098 11.862407 6.079606 33 1 0 0.813034 12.606194 3.508466 34 1 0 0.897914 7.979761 5.329479 35 1 0 -2.211505 8.977331 4.142488 36 1 0 -2.733954 7.070014 8.957331 37 1 0 -1.029238 6.767019 10.479620 38 1 0 0.623775 5.734175 11.974940 39 1 0 3.197036 4.969432 8.608815 40 1 0 1.518872 5.987191 7.104925 41 1 0 1.958333 8.675359 2.423477 42 1 0 0.459795 10.823373 -0.974721 43 1 0 -1.569052 11.481932 0.371089 44 1 0 -0.941557 11.084399 4.839247 45 1 0 -0.251310 10.109634 6.148737 46 1 0 -0.485279 6.498874 3.638159 47 1 0 -2.260627 6.517191 3.635752 48 1 0 -1.365673 7.427304 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916345 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634434 4.241110 4.792581 0.000000 5 N 5.441381 3.879043 5.595332 2.844283 0.000000 6 N 5.931237 5.179512 6.185444 3.081460 1.348543 7 N 7.626782 5.319511 5.638927 4.495724 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375183 9 N 9.342804 12.683419 13.135883 9.004154 10.161700 10 C 7.211642 5.837822 6.159969 4.060490 2.081029 11 C 6.590636 4.012425 5.246349 3.808670 1.344522 12 C 4.083904 3.009983 5.825426 2.419677 1.444825 13 C 4.031216 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712553 3.806207 5.595034 2.957311 5.049744 16 C 1.734623 4.225017 7.157536 2.930452 4.262398 17 C 1.713047 6.333862 9.519655 4.973064 5.919748 18 C 2.540638 6.346782 8.770158 4.068363 5.337645 19 C 8.183164 11.567599 12.236835 7.970190 9.162873 20 C 3.979676 7.629913 9.467179 4.744726 6.048312 21 C 4.695249 8.721891 10.824723 6.068904 7.046788 22 C 6.069246 9.946376 11.620024 6.954902 7.955393 23 C 6.759227 10.210639 11.198756 6.757108 7.996395 24 C 6.292589 9.301341 9.893022 5.599149 7.132039 25 C 4.977812 7.982406 8.956440 4.461180 6.108938 26 C 5.260875 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654734 28 C 7.588176 4.075548 1.343050 4.033168 4.670759 29 C 7.835388 3.614981 2.350891 4.945814 5.143072 30 C 6.922487 2.342247 3.607710 4.796000 4.704770 31 C 5.602179 1.352672 4.066159 3.684594 3.674988 32 H 7.998992 6.912938 6.801767 4.784029 3.123134 33 H 6.771940 3.404818 5.057488 4.299529 2.134907 34 H 4.096820 4.775338 5.736814 0.977314 3.240285 35 H 2.843562 2.286118 6.225200 3.355306 4.111166 36 H 2.447720 7.244504 10.599482 6.036815 6.843478 37 H 4.419107 8.734586 11.356630 6.573119 7.301695 38 H 6.765910 10.809651 12.669592 7.977206 8.806491 39 H 7.118193 9.739942 9.729653 5.785984 7.456431 40 H 4.921997 7.361045 7.944972 3.610152 5.607153 41 H 6.555293 4.510767 2.588742 2.249368 3.771511 42 H 8.869087 4.502731 2.595567 5.990168 6.112026 43 H 7.364206 2.554670 4.507669 5.765411 5.434781 44 H 4.146785 2.310692 6.149886 3.359350 2.072127 45 H 3.494262 3.840551 6.765632 2.719229 2.043496 46 H 4.204413 4.648737 5.471394 2.622365 5.176813 47 H 3.462220 4.386496 6.569987 3.940044 5.954572 48 H 4.608843 3.468016 4.877593 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442332 6.430803 0.000000 9 N 9.176397 11.265847 7.627323 0.000000 10 C 1.320824 1.357194 5.736161 9.952899 0.000000 11 C 2.201438 1.321502 5.663105 11.335856 2.085608 12 C 2.431695 3.599831 3.369527 10.035434 3.470162 13 C 3.293628 4.409107 2.965391 10.001756 4.286427 14 C 4.606403 5.891176 2.475585 10.044272 5.723957 15 C 5.734112 6.925401 3.169169 10.357321 6.776805 16 C 4.710967 6.426968 1.304380 8.888125 5.982043 17 C 6.029214 8.036131 2.305425 7.756019 7.344980 18 C 5.241766 7.365722 1.377540 6.858430 6.547684 19 C 8.243830 10.390899 6.482208 1.162479 9.105196 20 C 5.630255 7.867195 2.461140 5.389747 6.854096 21 C 6.547402 8.799011 3.730684 4.829851 7.727803 22 C 7.270554 9.521303 4.875019 3.508336 8.343734 23 C 7.190372 9.401662 5.085704 2.591206 8.170501 24 C 6.363506 8.533071 4.248318 3.508903 7.345149 25 C 5.530871 7.727028 2.867747 4.831009 6.645787 26 C 4.018062 4.363506 4.421554 11.335317 4.647512 27 C 4.390304 4.473178 5.177617 11.501027 4.770020 28 C 5.474329 5.047077 6.526876 12.814199 5.615334 29 C 6.165999 5.501311 7.202012 13.905232 6.287923 30 C 5.907614 5.408150 6.683547 13.778276 6.194954 31 C 4.902419 4.858700 5.358713 12.559590 5.424178 32 H 2.100209 2.150289 6.357011 9.658134 1.081901 33 H 3.230214 2.148926 6.155777 12.279157 3.145715 34 H 3.253738 5.037957 1.905806 8.155857 4.394682 35 H 5.082964 6.123447 3.320573 10.941009 6.138305 36 H 6.899145 8.925813 3.349426 7.712843 8.199210 37 H 6.919559 9.124933 4.072015 5.633693 8.124306 38 H 8.103887 10.335495 5.833610 3.490935 9.145833 39 H 6.619804 8.676925 4.888212 3.492330 7.480855 40 H 5.115432 7.205924 2.520781 5.645356 6.206956 41 H 4.181878 4.544972 4.920269 10.692404 4.576213 42 H 7.113254 6.226652 8.275347 14.906669 7.112535 43 H 6.704499 6.077637 7.445160 14.691761 6.963769 44 H 3.259603 3.955541 4.080057 10.965156 4.116278 45 H 2.520744 4.186081 2.760404 9.208929 3.749354 46 H 5.634846 6.959458 2.985551 9.629289 6.662831 47 H 6.634149 7.914834 3.468624 10.540048 7.738672 48 H 6.076894 6.932250 4.175800 11.318450 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379863 1.552341 0.000000 14 C 4.787473 2.541636 1.563887 0.000000 15 C 5.883203 3.914314 2.559903 1.532918 0.000000 16 C 5.445187 2.965560 2.518997 1.503243 2.479218 17 C 7.206950 4.782677 4.811613 3.912248 4.669274 18 C 6.669424 4.379715 4.263869 3.667461 4.342954 19 C 10.374514 8.959076 8.918728 8.913584 9.256455 20 C 7.386169 5.359537 5.275983 4.929739 5.473937 21 C 8.379358 6.405314 6.522802 6.142203 6.763196 22 C 9.258839 7.483783 7.588387 7.339763 7.878747 23 C 9.256736 7.670925 7.619977 7.537286 7.927643 24 C 8.367885 6.824754 6.587840 6.593389 6.867897 25 C 7.390247 5.626470 5.332690 5.231831 5.558166 26 C 3.299750 2.514497 1.523586 2.534748 2.994844 27 C 3.724055 3.582629 2.532698 3.619726 3.661320 28 C 4.385395 4.722796 3.806959 4.766751 4.653913 29 C 4.687417 5.081946 4.350881 5.121835 5.093098 30 C 4.351607 4.392887 3.848361 4.420316 4.634203 31 C 3.660609 3.108405 2.562015 3.123687 3.613630 32 H 3.130601 4.456956 5.211542 6.628248 7.627541 33 H 1.081162 2.855912 3.585511 4.860579 5.904350 34 H 4.397170 2.661772 1.921872 2.470082 3.062071 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125447 5.740503 5.870897 4.948538 5.668870 37 H 8.625081 6.561759 6.816791 6.309112 7.040332 38 H 10.098494 8.346779 8.551234 8.271028 8.857027 39 H 8.615061 7.279959 6.928067 7.069142 7.210613 40 H 6.837197 5.136421 4.614063 4.607233 4.787243 41 H 4.018585 3.823988 2.724627 3.859937 3.813271 42 H 5.519597 6.129948 5.434746 6.172662 6.057189 43 H 4.996905 5.073692 4.697673 5.095519 5.347375 44 H 2.718987 1.091202 2.188457 2.810164 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068718 4.220178 2.783012 2.168404 1.092503 47 H 6.834479 4.707049 3.511151 2.170146 1.092913 48 H 5.862985 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534334 1.468774 4.227269 0.000000 21 C 4.719454 3.025728 2.501354 3.715883 1.402402 22 C 5.975349 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428728 2.798541 24 C 5.541137 4.942204 3.762445 2.451167 2.423812 25 C 4.158061 3.762391 2.485251 3.716588 1.401812 26 C 3.860724 6.240621 5.749204 10.281017 6.755767 27 C 4.868256 7.229968 6.544738 10.512126 7.359889 28 C 6.122596 8.522755 7.897413 11.846390 8.739473 29 C 6.573672 8.983920 8.545612 12.897766 9.538755 30 C 5.869174 8.214642 7.958921 12.719563 9.088155 31 C 4.527890 6.852965 6.606897 11.479950 7.760431 32 H 6.768174 7.946684 7.060864 8.904267 7.157159 33 H 5.721260 7.616353 7.214055 11.287743 8.079082 34 H 2.423306 4.170786 3.155573 7.093349 3.768569 35 H 2.118879 4.261863 4.330361 9.796776 5.699573 36 H 3.489531 1.080632 2.215236 6.603768 2.939254 37 H 4.825931 2.737571 2.728297 4.581539 2.162645 38 H 6.862944 5.066139 4.646251 2.673963 3.406732 39 H 6.183340 5.881610 4.632052 2.674489 3.407301 40 H 3.779803 4.033569 2.685853 4.591071 2.151789 41 H 4.885021 7.125782 6.264781 9.746496 6.893093 42 H 7.638027 10.050814 9.622183 13.915197 10.609145 43 H 6.515044 8.776696 8.662092 13.614901 9.866100 44 H 3.376751 5.133173 5.001416 9.872517 6.121796 45 H 2.554182 3.920936 3.532034 8.118884 4.475619 46 H 2.763855 4.791723 4.182508 8.565519 5.078144 47 H 2.689341 4.480406 4.393035 9.430209 5.579036 48 H 3.434343 5.703703 5.399227 10.233799 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029952 9.070138 9.021932 7.912608 6.702611 27 C 8.693251 9.599839 9.351825 8.128892 7.045005 28 C 10.076011 10.982743 10.710328 9.465565 8.406276 29 C 10.839020 11.845401 11.699225 10.509115 9.368475 30 C 10.323034 11.429439 11.446180 10.350740 9.120986 31 C 8.969685 10.100000 10.178246 9.135230 7.873605 32 H 7.940261 8.389071 8.111486 7.339909 6.831530 33 H 9.098674 10.063267 10.119549 9.214603 8.156787 34 H 5.100997 5.995338 5.840104 4.722223 3.528063 35 H 6.800790 8.069975 8.397423 7.540840 6.166311 36 H 2.928296 4.248916 5.272145 5.287058 4.290784 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393704 2.142599 1.084234 41 H 8.244078 9.036012 8.656751 7.381749 6.399189 42 H 11.916309 12.911639 12.736544 11.525856 10.407216 43 H 11.054628 12.213236 12.312931 11.263340 10.000947 44 H 7.088590 8.245686 8.555076 7.776980 6.541135 45 H 5.419232 6.517920 6.812273 6.091320 4.901698 46 H 6.433237 7.420232 7.299536 6.144474 4.914628 47 H 6.774081 7.930432 8.086460 7.124099 5.812646 48 H 7.825991 8.928260 8.927678 7.816085 6.534618 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616944 5.600275 6.417935 7.181045 7.194793 33 H 3.148169 3.671665 4.080266 4.070608 3.593800 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100529 36 H 7.294813 8.306222 9.593912 10.024528 9.210568 37 H 8.335409 9.139949 10.509746 11.159140 10.518698 38 H 10.049547 10.624819 12.009936 12.843217 12.381147 39 H 8.134096 8.165271 9.447543 10.583555 10.567244 40 H 5.881384 6.107164 7.445968 8.457229 8.301757 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929891 4.986182 4.051229 45 H 3.459953 4.486550 5.711443 6.135349 5.431480 46 H 3.321371 3.651465 4.732502 5.438046 5.221057 47 H 4.004024 4.723065 5.635196 5.956289 5.402158 48 H 2.662845 3.187463 3.923783 4.232163 3.844614 31 32 33 34 35 31 C 0.000000 32 H 6.462094 0.000000 33 H 3.094461 4.161893 0.000000 34 H 4.431156 5.026049 4.972642 0.000000 35 H 2.829463 7.117590 4.766390 3.474561 0.000000 36 H 7.850875 8.751902 8.539353 5.213388 5.205144 37 H 9.141922 8.403412 9.278305 5.631041 6.814872 38 H 11.035642 9.149303 10.906037 7.019969 8.938913 39 H 9.429243 7.386129 9.487737 5.010199 8.078591 40 H 7.113799 6.459561 7.565972 2.740097 5.624293 41 H 3.368894 5.262448 4.235608 3.170677 4.520368 42 H 3.389605 7.960958 4.837581 6.929719 6.060490 43 H 2.135754 7.984193 4.096514 6.552613 4.572660 44 H 2.806493 5.154002 2.676832 3.641806 2.556947 45 H 4.104422 4.599072 3.786381 2.555045 3.024816 46 H 4.246080 7.405859 6.245142 2.639472 3.062180 47 H 4.424375 8.587225 6.821990 3.870943 2.512266 48 H 3.062527 7.870425 5.725301 3.736989 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305478 0.000000 38 H 4.707948 2.456664 0.000000 39 H 6.301630 4.959095 4.305497 0.000000 40 H 4.763448 4.299950 4.958050 2.472601 0.000000 41 H 8.202800 8.801636 10.082760 7.316194 5.416210 42 H 11.087533 12.242269 13.914759 11.558774 9.475810 43 H 9.723454 11.167104 13.133718 11.532058 9.223448 44 H 6.023835 7.103609 9.055013 8.290380 6.096600 45 H 4.826076 5.525830 7.338600 6.660686 4.587196 46 H 5.803131 6.868288 8.444920 6.372288 4.036942 47 H 5.371113 6.958252 8.858608 7.544070 5.157584 48 H 6.700437 8.105740 9.917371 8.081566 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986163 4.529483 0.000000 45 H 4.562590 7.194355 6.082833 1.772392 0.000000 46 H 3.490527 6.393208 6.056334 4.762125 4.404013 47 H 4.891515 6.870251 5.982052 4.903849 4.822664 48 H 3.550620 5.129058 4.541989 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9591777038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000036 0.000011 -0.000017 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3393. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3393. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2450 1406. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000058 0.000000521 0.000000343 2 9 0.000000363 0.000001041 0.000000612 3 9 -0.000000279 0.000000461 -0.000000079 4 8 -0.000000047 -0.000000045 -0.000000177 5 7 0.000000515 -0.000000258 0.000000563 6 7 0.000000516 -0.000000367 0.000000200 7 7 0.000001243 -0.000000375 0.000000548 8 7 -0.000000106 -0.000000009 -0.000000285 9 7 -0.000000472 -0.000002027 -0.000001147 10 6 0.000000805 -0.000000709 0.000000252 11 6 0.000000711 -0.000000264 0.000000655 12 6 0.000000603 0.000000207 0.000000314 13 6 0.000000022 0.000000503 0.000000149 14 6 -0.000000214 0.000000428 0.000000082 15 6 -0.000000548 0.000000883 -0.000000053 16 6 -0.000000184 0.000000457 0.000000196 17 6 -0.000000195 0.000000227 -0.000000019 18 6 -0.000000172 -0.000000032 -0.000000197 19 6 -0.000000477 -0.000001649 -0.000001024 20 6 -0.000000172 -0.000000556 -0.000000429 21 6 -0.000000090 -0.000000734 -0.000000267 22 6 -0.000000069 -0.000001191 -0.000000573 23 6 -0.000000294 -0.000001349 -0.000000710 24 6 -0.000000433 -0.000001109 -0.000000621 25 6 -0.000000379 -0.000000725 -0.000000602 26 6 0.000000019 0.000000530 0.000000241 27 6 -0.000000133 0.000000392 0.000000080 28 6 -0.000000263 0.000000688 0.000000111 29 6 0.000000018 0.000000957 0.000000355 30 6 0.000000133 0.000001111 0.000000597 31 6 0.000000067 0.000000965 0.000000445 32 1 0.000000892 -0.000001026 0.000000239 33 1 0.000000795 0.000000305 0.000000633 34 1 -0.000000123 -0.000000197 -0.000000032 35 1 -0.000000014 0.000000891 0.000000335 36 1 -0.000000057 0.000000118 0.000000020 37 1 0.000000022 -0.000000608 -0.000000180 38 1 -0.000000088 -0.000001275 -0.000000563 39 1 -0.000000590 -0.000001254 -0.000000928 40 1 -0.000000451 -0.000000570 -0.000000583 41 1 -0.000000265 0.000000135 -0.000000113 42 1 -0.000000056 0.000001137 0.000000410 43 1 0.000000250 0.000001402 0.000000713 44 1 0.000000580 0.000000440 0.000000628 45 1 0.000000469 0.000000033 0.000000311 46 1 -0.000000669 0.000000542 -0.000000284 47 1 -0.000000675 0.000000976 -0.000000120 48 1 -0.000000570 0.000000979 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000600 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 0.000000062 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 DE= 3.87D-11 DEPred=-2.65D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00301 0.00323 0.00415 0.00600 Eigenvalues --- 0.00801 0.00957 0.01131 0.01404 0.01634 Eigenvalues --- 0.01807 0.01920 0.02043 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02233 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02297 0.02419 Eigenvalues --- 0.02497 0.02517 0.03255 0.04642 0.04685 Eigenvalues --- 0.04917 0.05156 0.05472 0.05557 0.05592 Eigenvalues --- 0.05797 0.05952 0.06746 0.06901 0.07311 Eigenvalues --- 0.07447 0.08562 0.08609 0.09801 0.12752 Eigenvalues --- 0.15123 0.15586 0.15766 0.15827 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16018 0.16082 0.16174 0.16839 0.18257 Eigenvalues --- 0.18993 0.19395 0.20819 0.22015 0.22076 Eigenvalues --- 0.22358 0.22937 0.23266 0.23414 0.23983 Eigenvalues --- 0.24339 0.24662 0.24781 0.24928 0.25016 Eigenvalues --- 0.25118 0.25291 0.25813 0.26061 0.27197 Eigenvalues --- 0.27780 0.29536 0.29828 0.30835 0.31478 Eigenvalues --- 0.32897 0.33712 0.34452 0.34509 0.34551 Eigenvalues --- 0.34641 0.34692 0.34818 0.35334 0.35419 Eigenvalues --- 0.35421 0.35469 0.35490 0.35496 0.35656 Eigenvalues --- 0.35801 0.35952 0.35994 0.36534 0.36972 Eigenvalues --- 0.40267 0.40396 0.41037 0.42130 0.42445 Eigenvalues --- 0.43000 0.44429 0.45513 0.45942 0.46731 Eigenvalues --- 0.46870 0.46959 0.47583 0.47768 0.48102 Eigenvalues --- 0.48445 0.49020 0.49398 0.51170 0.52011 Eigenvalues --- 0.52562 0.54077 0.54410 0.56569 0.59607 Eigenvalues --- 0.63207 0.68230 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-7.76289446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73834577D-03 Quartic linear search produced a step of -0.81444. Iteration 1 RMS(Cart)= 0.00003259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 -0.00000 0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 -0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 -0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 -0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 -0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 -0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 -0.00000 0.00000 -0.00000 2.73032 R10 2.49600 0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 -0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.04450 -0.00000 -0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 -0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 -0.00000 0.00000 -0.00000 2.06243 R21 2.95532 0.00000 -0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 -0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 0.00000 2.77558 R32 2.69990 -0.00000 -0.00000 0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 -0.00000 0.00000 2.64904 R35 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 -0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 -0.00000 0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R51 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 0.00000 1.56490 A2 1.85599 0.00000 -0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11186 0.00000 -0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 -0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 -0.00000 -0.00000 0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 -0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 -0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 -0.00000 0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 -0.00000 0.00000 1.89869 A17 1.85928 0.00000 -0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 -0.00000 0.00000 1.92935 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 0.00000 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0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-2.816238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976643 6.695428 2 9 0 -1.994692 10.815156 2.800198 3 9 0 2.387073 9.360041 -0.035991 4 8 0 1.081032 8.426382 4.479689 5 7 0 1.111802 11.204131 5.090490 6 7 0 2.122529 10.931645 5.940638 7 7 0 2.691114 12.623246 4.552739 8 7 0 -0.489728 7.380864 6.490460 9 7 0 3.765539 4.212351 11.970358 10 6 0 3.042675 11.807421 5.578805 11 6 0 1.467806 12.209645 4.271990 12 6 0 -0.110351 10.433937 5.116214 13 6 0 -0.055250 9.193684 4.184280 14 6 0 -1.352905 8.342865 4.379061 15 6 0 -1.366163 7.118964 3.456171 16 6 0 -1.476039 7.894213 5.808498 17 6 0 -2.183961 7.277369 8.050538 18 6 0 -0.864695 7.031790 7.769195 19 6 0 2.980428 4.692417 11.260081 20 6 0 0.122872 6.437171 8.679380 21 6 0 -0.115392 6.360258 10.059252 22 6 0 0.815459 5.786610 10.908683 23 6 0 2.015175 5.282115 10.387266 24 6 0 2.268696 5.360160 9.011576 25 6 0 1.328060 5.933172 8.170869 26 6 0 0.069020 9.646630 2.734897 27 6 0 1.185420 9.289384 1.978348 28 6 0 1.299986 9.719847 0.665840 29 6 0 0.336206 10.505666 0.054434 30 6 0 -0.782284 10.869040 0.796879 31 6 0 -0.894952 10.438596 2.108463 32 1 0 4.000102 11.862387 6.079627 33 1 0 0.813076 12.606166 3.508438 34 1 0 0.897910 7.979766 5.329479 35 1 0 -2.211508 8.977340 4.142494 36 1 0 -2.733955 7.070026 8.957336 37 1 0 -1.029286 6.766918 10.479612 38 1 0 0.623732 5.734079 11.974927 39 1 0 3.197084 4.969538 8.608826 40 1 0 1.518916 5.987292 7.104939 41 1 0 1.958325 8.675353 2.423474 42 1 0 0.459787 10.823362 -0.974726 43 1 0 -1.569056 11.481930 0.371085 44 1 0 -0.941550 11.084410 4.839240 45 1 0 -0.251314 10.109642 6.148734 46 1 0 -0.485290 6.498880 3.638160 47 1 0 -2.260638 6.517199 3.635761 48 1 0 -1.365689 7.427310 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916348 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634434 4.241110 4.792580 0.000000 5 N 5.441381 3.879052 5.595336 2.844278 0.000000 6 N 5.931228 5.179521 6.185468 3.081466 1.348543 7 N 7.626784 5.319527 5.638918 4.495705 2.190271 8 N 2.553702 5.260923 7.401869 2.757461 4.375178 9 N 9.342806 12.683420 13.135878 9.004152 10.161688 10 C 7.211636 5.837835 6.159985 4.060483 2.081029 11 C 6.590643 4.012438 5.246331 3.808650 1.344522 12 C 4.083907 3.009983 5.825426 2.419676 1.444825 13 C 4.031217 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437448 3.842884 15 C 3.712551 3.806204 5.595033 2.957312 5.049743 16 C 1.734623 4.225018 7.157536 2.930451 4.262395 17 C 1.713046 6.333865 9.519655 4.973065 5.919747 18 C 2.540639 6.346785 8.770157 4.068364 5.337643 19 C 8.183166 11.567601 12.236831 7.970189 9.162862 20 C 3.979676 7.629916 9.467178 4.744727 6.048308 21 C 4.695247 8.721912 10.824738 6.068922 7.046823 22 C 6.069245 9.946394 11.620036 6.954917 7.955421 23 C 6.759229 10.210641 11.198753 6.757107 7.996387 24 C 6.292592 9.301326 9.893003 5.599130 7.131992 25 C 4.977816 7.982390 8.956421 4.461157 6.108888 26 C 5.260877 2.372472 3.623992 2.357430 3.010319 27 C 6.418400 3.621675 2.346598 2.648090 3.654738 28 C 7.588176 4.075548 1.343050 4.033168 4.670765 29 C 7.835389 3.614981 2.350891 4.945814 5.143079 30 C 6.922488 2.342247 3.607710 4.796000 4.704779 31 C 5.602181 1.352672 4.066159 3.684594 3.674995 32 H 7.998981 6.912951 6.801792 4.784025 3.123134 33 H 6.771954 3.404832 5.057447 4.299503 2.134907 34 H 4.096819 4.775337 5.736814 0.977314 3.240277 35 H 2.843562 2.286118 6.225202 3.355306 4.111166 36 H 2.447719 7.244506 10.599482 6.036816 6.843477 37 H 4.419104 8.734624 11.356658 6.573153 7.301764 38 H 6.765908 10.809678 12.669613 7.977230 8.806540 39 H 7.118196 9.739915 9.729619 5.785950 7.456356 40 H 4.922003 7.361013 7.944935 3.610102 5.607064 41 H 6.555292 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112034 43 H 7.364209 2.554670 4.507669 5.765411 5.434791 44 H 4.146796 2.310692 6.149882 3.359350 2.072128 45 H 3.494261 3.840548 6.765634 2.719232 2.043495 46 H 4.204413 4.648733 5.471388 2.622365 5.176809 47 H 3.462217 4.386494 6.569987 3.940045 5.954572 48 H 4.608840 3.468011 4.877595 3.358152 5.253475 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442323 6.430791 0.000000 9 N 9.176379 11.265816 7.627323 0.000000 10 C 1.320824 1.357194 5.736147 9.952868 0.000000 11 C 2.201438 1.321502 5.663097 11.335835 2.085608 12 C 2.431695 3.599831 3.369530 10.035435 3.470162 13 C 3.293633 4.409101 2.965392 10.001756 4.286427 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734116 6.925394 3.169170 10.357324 6.776803 16 C 4.710960 6.426962 1.304380 8.888125 5.982034 17 C 6.029201 8.036128 2.305425 7.756022 7.344969 18 C 5.241755 7.365713 1.377540 6.858431 6.547671 19 C 8.243812 10.390870 6.482208 1.162479 9.105167 20 C 5.630242 7.867182 2.461140 5.389748 6.854079 21 C 6.547431 8.799044 3.730690 4.829851 7.727832 22 C 7.270576 9.521327 4.875023 3.508336 8.343755 23 C 7.190356 9.401638 5.085704 2.591206 8.170475 24 C 6.363448 8.532999 4.248314 3.508903 7.345075 25 C 5.530809 7.726957 2.867741 4.831009 6.645713 26 C 4.018076 4.363504 4.421554 11.335316 4.647521 27 C 4.390323 4.473169 5.177617 11.501024 4.770031 28 C 5.474352 5.047073 6.526876 12.814195 5.615350 29 C 6.166020 5.501317 7.202012 13.905229 6.287942 30 C 5.907631 5.408162 6.683548 13.778274 6.194972 31 C 4.902433 4.858709 5.358714 12.559589 5.424192 32 H 2.100209 2.150289 6.356996 9.658094 1.081901 33 H 3.230214 2.148926 6.155772 12.279140 3.145715 34 H 3.253736 5.037937 1.905806 8.155856 4.394669 35 H 5.082962 6.123449 3.320573 10.941009 6.138305 36 H 6.899130 8.925810 3.349426 7.712848 8.199197 37 H 6.919622 9.125008 4.072026 5.633691 8.124374 38 H 8.103932 10.335548 5.833616 3.490935 9.145881 39 H 6.619714 8.676813 4.888205 3.492331 7.480743 40 H 5.115327 7.205807 2.520770 5.645355 6.206837 41 H 4.181897 4.544954 4.920268 10.692400 4.576219 42 H 7.113276 6.226659 8.275347 14.906666 7.112556 43 H 6.704515 6.077654 7.445161 14.691760 6.963789 44 H 3.259600 3.955546 4.080064 10.965160 4.116279 45 H 2.520738 4.186082 2.760407 9.208934 3.749351 46 H 5.634850 6.959443 2.985553 9.629293 6.662826 47 H 6.634150 7.914828 3.468623 10.540049 7.738669 48 H 6.076903 6.932246 4.175802 11.318454 6.976684 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541636 1.563887 0.000000 15 C 5.883194 3.914314 2.559903 1.532918 0.000000 16 C 5.445184 2.965562 2.518998 1.503243 2.479219 17 C 7.206954 4.782681 4.811614 3.912248 4.669272 18 C 6.669421 4.379720 4.263871 3.667461 4.342953 19 C 10.374496 8.959078 8.918728 8.913584 9.256457 20 C 7.386162 5.359541 5.275985 4.929740 5.473937 21 C 8.379394 6.405350 6.522823 6.142210 6.763190 22 C 9.258867 7.483813 7.588404 7.339768 7.878742 23 C 9.256721 7.670927 7.619978 7.537286 7.927644 24 C 8.367827 6.824728 6.587823 6.593384 6.867905 25 C 7.390189 5.626440 5.332670 5.231826 5.558176 26 C 3.299742 2.514497 1.523586 2.534748 2.994843 27 C 3.724038 3.582629 2.532698 3.619726 3.661319 28 C 4.385381 4.722796 3.806958 4.766752 4.653911 29 C 4.687413 5.081946 4.350881 5.121836 5.093096 30 C 4.351611 4.392888 3.848361 4.420316 4.634201 31 C 3.660613 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211544 6.628245 7.627541 33 H 1.081162 2.855913 3.585497 4.860576 5.904338 34 H 4.397151 2.661771 1.921872 2.470082 3.062073 35 H 4.899175 2.735812 2.167487 1.093491 2.153882 36 H 8.125451 5.740506 5.870898 4.948537 5.668868 37 H 8.625156 6.561822 6.816828 6.309126 7.040323 38 H 10.098547 8.346825 8.551260 8.271036 8.857019 39 H 8.614969 7.279912 6.928037 7.069134 7.210625 40 H 6.837096 5.136360 4.614022 4.607222 4.787262 41 H 4.018562 3.823988 2.724626 3.859937 3.813270 42 H 5.519593 6.129948 5.434746 6.172662 6.057187 43 H 4.996915 5.073692 4.697673 5.095519 5.347372 44 H 2.718993 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732534 4.175756 46 H 6.068703 4.220177 2.783011 2.168403 1.092503 47 H 6.834473 4.707049 3.511151 2.170146 1.092913 48 H 5.862978 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594642 2.534335 1.468774 4.227270 0.000000 21 C 4.719459 3.025723 2.501354 3.715883 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942210 3.762445 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860724 6.240622 5.749206 10.281016 6.755768 27 C 4.868255 7.229968 6.544739 10.512123 7.359888 28 C 6.122596 8.522755 7.897414 11.846387 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538756 30 C 5.869175 8.214644 7.958923 12.719563 9.088157 31 C 4.527891 6.852967 6.606899 11.479950 7.760433 32 H 6.768163 7.946667 7.060846 8.904230 7.157136 33 H 5.721261 7.616363 7.214058 11.287729 8.079080 34 H 2.423306 4.170786 3.155574 7.093348 3.768570 35 H 2.118879 4.261863 4.330361 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581538 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033579 2.685855 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746492 6.893092 42 H 7.638028 10.050815 9.622184 13.915195 10.609145 43 H 6.515046 8.776699 8.662095 13.614901 9.866102 44 H 3.376758 5.133185 5.001427 9.872522 6.121806 45 H 2.554181 3.920939 3.532040 8.118889 4.475626 46 H 2.763857 4.791724 4.182510 8.565523 5.078146 47 H 2.689340 4.480401 4.393032 9.430210 5.579034 48 H 3.434343 5.703700 5.399227 10.233802 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070154 9.021932 7.912591 6.702592 27 C 8.693268 9.599852 9.351823 8.128873 7.044985 28 C 10.076027 10.982756 10.710326 9.465546 8.406257 29 C 10.839037 11.845416 11.699224 10.509098 9.368457 30 C 10.323052 11.429455 11.446180 10.350723 9.120969 31 C 8.969704 10.100017 10.178247 9.135214 7.873588 32 H 7.940285 8.389087 8.111453 7.339825 6.831449 33 H 9.098714 10.063298 10.119538 9.214551 8.156735 34 H 5.101013 5.995351 5.840104 4.722205 3.528041 35 H 6.800798 8.069981 8.397424 7.540834 6.166304 36 H 2.928286 4.248911 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244093 9.036025 8.656748 7.381729 6.399167 42 H 11.916325 12.911653 12.736543 11.525839 10.407198 43 H 11.054648 12.213252 12.312932 11.263324 10.000931 44 H 7.088630 8.245720 8.555083 7.776960 6.541111 45 H 5.419272 6.517954 6.812280 6.091297 4.901669 46 H 6.433231 7.420227 7.299539 6.144487 4.914642 47 H 6.774064 7.930417 8.086460 7.124113 5.812662 48 H 7.825988 8.928257 8.927681 7.816093 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616957 5.600292 6.417958 7.181071 7.194816 33 H 3.148149 3.671630 4.080231 4.070584 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039805 4.996902 5.053599 4.100530 36 H 7.294814 8.306222 9.593912 10.024529 9.210569 37 H 8.335444 9.139981 10.509778 11.159173 10.518733 38 H 10.049572 10.624842 12.009959 12.843242 12.381173 39 H 8.134065 8.165237 9.447510 10.583523 10.567214 40 H 5.881345 6.107124 7.445931 8.457194 8.301723 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051226 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651460 4.732497 5.438040 5.221052 47 H 4.004023 4.723065 5.635196 5.956288 5.402157 48 H 2.662845 3.187465 3.923784 4.232162 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026038 4.972622 0.000000 35 H 2.829464 7.117589 4.766395 3.474560 0.000000 36 H 7.850876 8.751883 8.539366 5.213388 5.205142 37 H 9.141958 8.403476 9.278383 5.631070 6.814887 38 H 11.035668 9.149349 10.906093 7.019989 8.938922 39 H 9.429214 7.386004 9.487652 5.010169 8.078581 40 H 7.113764 6.459434 7.565879 2.740047 5.624281 41 H 3.368894 5.262461 4.235568 3.170677 4.520369 42 H 3.389605 7.960986 4.837558 6.929719 6.060492 43 H 2.135754 7.984217 4.096516 6.552613 4.572662 44 H 2.806491 5.154002 2.676843 3.641808 2.556950 45 H 4.104420 4.599068 3.786386 2.555047 3.024809 46 H 4.246075 7.405856 6.245121 2.639475 3.062180 47 H 4.424375 8.587222 6.821983 3.870944 2.512267 48 H 3.062524 7.870432 5.725287 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801665 10.082782 7.316158 5.416167 42 H 11.087533 12.242302 13.914783 11.558743 9.475776 43 H 9.723456 11.167140 13.133744 11.532030 9.223416 44 H 6.023845 7.103678 9.055063 8.290340 6.096548 45 H 4.826077 5.525899 7.338650 6.660644 4.587136 46 H 5.803132 6.868278 8.444911 6.372306 4.036969 47 H 5.371108 6.958224 8.858586 7.544094 5.157618 48 H 6.700434 8.105735 9.917366 8.081577 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772392 0.000000 46 H 3.490523 6.393203 6.056328 4.762127 4.404013 47 H 4.891515 6.870251 5.982052 4.903853 4.822661 48 H 3.550623 5.129057 4.541985 4.412032 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595502141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000037 -0.000006 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1615 1397. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.79D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000007 0.000000618 0.000000249 2 9 0.000000320 0.000001070 0.000000643 3 9 -0.000000318 0.000000475 -0.000000052 4 8 -0.000000154 -0.000000003 -0.000000076 5 7 0.000000646 -0.000000250 0.000000443 6 7 0.000000591 -0.000000508 0.000000156 7 7 0.000001030 -0.000000380 0.000000501 8 7 -0.000000133 0.000000046 -0.000000135 9 7 -0.000000417 -0.000002064 -0.000001091 10 6 0.000000830 -0.000000706 0.000000344 11 6 0.000000756 -0.000000085 0.000000640 12 6 0.000000476 0.000000249 0.000000415 13 6 0.000000075 0.000000318 0.000000189 14 6 -0.000000175 0.000000600 0.000000114 15 6 -0.000000533 0.000000825 -0.000000086 16 6 -0.000000154 0.000000414 0.000000107 17 6 -0.000000126 0.000000100 -0.000000000 18 6 -0.000000161 -0.000000041 -0.000000225 19 6 -0.000000555 -0.000001617 -0.000001103 20 6 -0.000000205 -0.000000558 -0.000000360 21 6 -0.000000045 -0.000000664 -0.000000267 22 6 -0.000000062 -0.000001177 -0.000000561 23 6 -0.000000305 -0.000001333 -0.000000712 24 6 -0.000000437 -0.000001133 -0.000000654 25 6 -0.000000377 -0.000000845 -0.000000591 26 6 0.000000015 0.000000559 0.000000230 27 6 -0.000000158 0.000000422 0.000000072 28 6 -0.000000169 0.000000640 0.000000107 29 6 -0.000000028 0.000000979 0.000000361 30 6 0.000000123 0.000001131 0.000000557 31 6 0.000000162 0.000000904 0.000000450 32 1 0.000000905 -0.000001029 0.000000248 33 1 0.000000831 0.000000239 0.000000674 34 1 -0.000000131 -0.000000143 -0.000000162 35 1 -0.000000027 0.000000853 0.000000317 36 1 -0.000000036 0.000000110 0.000000030 37 1 0.000000040 -0.000000567 -0.000000192 38 1 -0.000000073 -0.000001258 -0.000000564 39 1 -0.000000603 -0.000001272 -0.000000923 40 1 -0.000000473 -0.000000571 -0.000000582 41 1 -0.000000260 0.000000139 -0.000000127 42 1 -0.000000050 0.000001138 0.000000402 43 1 0.000000248 0.000001402 0.000000722 44 1 0.000000565 0.000000409 0.000000592 45 1 0.000000469 0.000000067 0.000000329 46 1 -0.000000678 0.000000531 -0.000000279 47 1 -0.000000679 0.000000985 -0.000000116 48 1 -0.000000567 0.000000979 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000598 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 0.000000027 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= -5.73D-11 DEPred=-2.82D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00295 0.00322 0.00412 0.00589 Eigenvalues --- 0.00804 0.00959 0.01137 0.01399 0.01635 Eigenvalues --- 0.01806 0.01920 0.02045 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02233 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02297 0.02421 Eigenvalues --- 0.02497 0.02517 0.03258 0.04646 0.04684 Eigenvalues --- 0.04936 0.05159 0.05474 0.05556 0.05594 Eigenvalues --- 0.05816 0.05959 0.06747 0.06907 0.07313 Eigenvalues --- 0.07446 0.08574 0.08609 0.09817 0.12752 Eigenvalues --- 0.15096 0.15590 0.15776 0.15837 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16018 0.16082 0.16174 0.16826 0.18304 Eigenvalues --- 0.19012 0.19403 0.20857 0.22024 0.22138 Eigenvalues --- 0.22364 0.22942 0.23268 0.23417 0.23980 Eigenvalues --- 0.24345 0.24653 0.24780 0.24930 0.25014 Eigenvalues --- 0.25119 0.25288 0.25812 0.26075 0.27163 Eigenvalues --- 0.27777 0.29538 0.29819 0.30812 0.31476 Eigenvalues --- 0.32890 0.33708 0.34454 0.34508 0.34553 Eigenvalues --- 0.34651 0.34691 0.34820 0.35335 0.35419 Eigenvalues --- 0.35422 0.35468 0.35491 0.35496 0.35657 Eigenvalues --- 0.35803 0.35951 0.35992 0.36541 0.36977 Eigenvalues --- 0.40284 0.40407 0.41030 0.42128 0.42448 Eigenvalues --- 0.43000 0.44443 0.45513 0.46007 0.46732 Eigenvalues --- 0.46875 0.46958 0.47582 0.47768 0.48101 Eigenvalues --- 0.48430 0.49002 0.49428 0.51209 0.52014 Eigenvalues --- 0.52573 0.54081 0.54409 0.56553 0.59611 Eigenvalues --- 0.63185 0.68217 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.79269392D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77508834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82493 -0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D12 -3.10851 0.00000 0.00000 -0.00000 -0.00000 -3.10851 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56073 0.00000 0.00000 0.00000 0.00000 -1.56072 D15 2.57689 0.00000 0.00000 0.00001 0.00001 2.57689 D16 0.53677 0.00000 0.00000 0.00001 0.00001 0.53677 D17 1.54087 0.00000 0.00000 0.00001 0.00001 1.54088 D18 -0.60470 0.00000 0.00000 0.00001 0.00001 -0.60469 D19 -2.64482 0.00000 0.00000 0.00001 0.00001 -2.64482 D20 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13490 D24 0.00255 -0.00000 0.00000 -0.00000 -0.00000 0.00255 D25 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D26 -0.00818 0.00000 0.00000 -0.00000 -0.00000 -0.00818 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01364 0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D30 0.92757 -0.00000 0.00000 0.00000 0.00000 0.92757 D31 3.04372 0.00000 0.00000 0.00000 0.00000 3.04372 D32 -1.12588 -0.00000 0.00000 0.00000 0.00000 -1.12588 D33 3.05590 0.00000 0.00000 0.00000 0.00000 3.05590 D34 -1.11114 0.00000 0.00000 0.00000 0.00000 -1.11114 D35 1.00245 0.00000 0.00000 0.00000 0.00000 1.00245 D36 -1.13896 0.00000 0.00000 0.00000 0.00000 -1.13896 D37 0.97719 0.00000 0.00000 0.00000 0.00000 0.97719 D38 3.09077 0.00000 0.00000 0.00000 0.00000 3.09078 D39 -1.05430 0.00000 0.00000 0.00000 0.00000 -1.05430 D40 1.07400 -0.00000 0.00000 -0.00000 -0.00000 1.07400 D41 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D42 3.11854 -0.00000 0.00000 0.00000 0.00000 3.11854 D43 -1.03634 -0.00000 0.00000 -0.00000 -0.00000 -1.03635 D44 1.02803 0.00000 0.00000 0.00000 0.00000 1.02803 D45 1.01235 -0.00000 0.00000 0.00000 0.00000 1.01235 D46 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14066 D47 -1.07815 0.00000 0.00000 0.00000 0.00000 -1.07815 D48 -0.01189 -0.00000 0.00000 0.00000 0.00000 -0.01189 D49 -3.13819 -0.00000 0.00000 -0.00000 -0.00000 -3.13819 D50 2.06933 -0.00000 0.00000 0.00000 0.00000 2.06933 D51 -1.05697 -0.00000 0.00000 0.00000 0.00000 -1.05697 D52 -2.11151 0.00000 0.00000 0.00000 0.00000 -2.11151 D53 1.04537 0.00000 0.00000 0.00000 0.00000 1.04537 D54 1.00730 0.00000 0.00000 0.00000 0.00000 1.00730 D55 3.10228 0.00000 0.00000 0.00000 0.00000 3.10228 D56 -1.09027 0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13037 0.00000 0.00000 0.00000 0.00000 -1.13037 D58 0.96461 -0.00000 0.00000 0.00000 0.00000 0.96461 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08698 0.00000 0.00000 0.00000 0.00000 3.08698 D61 -1.10123 0.00000 0.00000 0.00000 0.00000 -1.10123 D62 0.98941 0.00000 0.00000 0.00000 0.00000 0.98941 D63 2.36322 0.00000 0.00000 0.00001 0.00001 2.36323 D64 -0.80572 0.00000 0.00000 0.00001 0.00001 -0.80572 D65 -1.77097 0.00000 0.00000 0.00001 0.00001 -1.77096 D66 1.34327 -0.00000 0.00000 0.00000 0.00000 1.34327 D67 0.30250 0.00000 0.00000 0.00001 0.00001 0.30250 D68 -2.86645 -0.00000 0.00000 0.00000 0.00000 -2.86645 D69 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D71 3.10470 -0.00000 0.00000 -0.00000 -0.00000 3.10470 D72 -0.02205 -0.00000 0.00000 -0.00000 -0.00000 -0.02205 D73 2.87562 -0.00000 0.00000 -0.00002 -0.00002 2.87560 D74 -0.26704 -0.00000 0.00000 -0.00002 -0.00002 -0.26706 D75 -0.28157 -0.00000 0.00000 -0.00002 -0.00002 -0.28159 D76 2.85895 -0.00000 0.00000 -0.00002 -0.00002 2.85893 D77 3.13078 -0.00000 0.00000 -0.00000 -0.00000 3.13078 D78 -0.02904 0.00000 0.00000 -0.00000 -0.00000 -0.02904 D79 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00975 D80 3.11361 0.00000 0.00000 -0.00000 -0.00000 3.11361 D81 -3.13388 -0.00000 0.00000 0.00000 0.00000 -3.13388 D82 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D83 0.00666 -0.00000 0.00000 0.00000 0.00000 0.00666 D84 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D85 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11741 0.00000 0.00000 0.00000 0.00000 -3.11741 D88 0.01497 -0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D91 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 -0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D95 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13301 -0.00000 0.00000 -0.00000 -0.00000 -3.13301 D99 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D100 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 -0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.628576D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976630 6.695423 2 9 0 -1.994690 10.815159 2.800201 3 9 0 2.387072 9.360040 -0.035990 4 8 0 1.081032 8.426380 4.479690 5 7 0 1.111803 11.204131 5.090490 6 7 0 2.122534 10.931642 5.940632 7 7 0 2.691110 12.623250 4.552739 8 7 0 -0.489728 7.380866 6.490460 9 7 0 3.765539 4.212357 11.970361 10 6 0 3.042678 11.807420 5.578799 11 6 0 1.467802 12.209649 4.271993 12 6 0 -0.110349 10.433936 5.116216 13 6 0 -0.055249 9.193684 4.184282 14 6 0 -1.352905 8.342866 4.379061 15 6 0 -1.366163 7.118965 3.456169 16 6 0 -1.476040 7.894211 5.808497 17 6 0 -2.183965 7.277355 8.050533 18 6 0 -0.864696 7.031786 7.769193 19 6 0 2.980428 4.692422 11.260083 20 6 0 0.122871 6.437169 8.679379 21 6 0 -0.115388 6.360269 10.059253 22 6 0 0.815464 5.786624 10.908684 23 6 0 2.015175 5.282118 10.387267 24 6 0 2.268691 5.360151 9.011575 25 6 0 1.328054 5.933160 8.170867 26 6 0 0.069021 9.646631 2.734899 27 6 0 1.185420 9.289384 1.978349 28 6 0 1.299987 9.719848 0.665841 29 6 0 0.336207 10.505668 0.054436 30 6 0 -0.782282 10.869043 0.796882 31 6 0 -0.894951 10.438598 2.108466 32 1 0 4.000107 11.862385 6.079617 33 1 0 0.813068 12.606174 3.508447 34 1 0 0.897910 7.979765 5.329480 35 1 0 -2.211508 8.977341 4.142494 36 1 0 -2.733960 7.070004 8.957328 37 1 0 -1.029277 6.766939 10.479613 38 1 0 0.623741 5.734103 11.974930 39 1 0 3.197076 4.969521 8.608825 40 1 0 1.518907 5.987271 7.104936 41 1 0 1.958324 8.675352 2.423474 42 1 0 0.459788 10.823365 -0.974724 43 1 0 -1.569054 11.481934 0.371088 44 1 0 -0.941550 11.084409 4.839244 45 1 0 -0.251311 10.109641 6.148736 46 1 0 -0.485289 6.498881 3.638159 47 1 0 -2.260638 6.517200 3.635758 48 1 0 -1.365687 7.427313 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916353 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441391 3.879049 5.595336 2.844279 0.000000 6 N 5.931241 5.179518 6.185460 3.081463 1.348543 7 N 7.626795 5.319521 5.638919 4.495710 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375177 9 N 9.342805 12.683417 13.135877 9.004150 10.161685 10 C 7.211648 5.837830 6.159978 4.060484 2.081029 11 C 6.590651 4.012434 5.246336 3.808655 1.344522 12 C 4.083916 3.009983 5.825426 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712547 3.806204 5.595031 2.957311 5.049742 16 C 1.734623 4.225019 7.157535 2.930452 4.262398 17 C 1.713046 6.333868 9.519654 4.973066 5.919756 18 C 2.540638 6.346785 8.770156 4.068363 5.337646 19 C 8.183165 11.567598 12.236829 7.970187 9.162860 20 C 3.979676 7.629915 9.467177 4.744726 6.048309 21 C 4.695248 8.721907 10.824733 6.068917 7.046815 22 C 6.069246 9.946388 11.620032 6.954913 7.955413 23 C 6.759228 10.210639 11.198752 6.757106 7.996385 24 C 6.292591 9.301328 9.893006 5.599132 7.131999 25 C 4.977815 7.982393 8.956424 4.461161 6.108897 26 C 5.260879 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648090 3.654737 28 C 7.588177 4.075548 1.343050 4.033168 4.670763 29 C 7.835391 3.614981 2.350891 4.945814 5.143077 30 C 6.922491 2.342247 3.607710 4.796000 4.704776 31 C 5.602184 1.352672 4.066159 3.684594 3.674993 32 H 7.998995 6.912947 6.801783 4.784024 3.123134 33 H 6.771960 3.404827 5.057460 4.299511 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240279 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244511 10.599482 6.036818 6.843489 37 H 4.419105 8.734614 11.356651 6.573144 7.301749 38 H 6.765908 10.809670 12.669607 7.977223 8.806527 39 H 7.118195 9.739920 9.729624 5.785955 7.456367 40 H 4.922002 7.361020 7.944942 3.610112 5.607081 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112032 43 H 7.364212 2.554670 4.507669 5.765411 5.434788 44 H 4.146804 2.310692 6.149884 3.359350 2.072128 45 H 3.494273 3.840549 6.765634 2.719231 2.043495 46 H 4.204408 4.648734 5.471386 2.622364 5.176809 47 H 3.462209 4.386495 6.569983 3.940044 5.954572 48 H 4.608837 3.468012 4.877591 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442323 6.430792 0.000000 9 N 9.176376 11.265817 7.627323 0.000000 10 C 1.320824 1.357194 5.736148 9.952868 0.000000 11 C 2.201438 1.321502 5.663097 11.335834 2.085608 12 C 2.431695 3.599831 3.369527 10.035430 3.470162 13 C 3.293631 4.409102 2.965390 10.001753 4.286426 14 C 4.606402 5.891173 2.475586 10.044272 5.723955 15 C 5.734114 6.925394 3.169172 10.357325 6.776802 16 C 4.710964 6.426965 1.304380 8.888125 5.982038 17 C 6.029215 8.036139 2.305425 7.756021 7.344982 18 C 5.241761 7.365719 1.377540 6.858431 6.547678 19 C 8.243811 10.390871 6.482207 1.162479 9.105167 20 C 5.630246 7.867186 2.461140 5.389747 6.854084 21 C 6.547425 8.799037 3.730688 4.829850 7.727827 22 C 7.270570 9.521321 4.875022 3.508335 8.343750 23 C 7.190356 9.401640 5.085704 2.591206 8.170478 24 C 6.363456 8.533011 4.248316 3.508902 7.345086 25 C 5.530820 7.726971 2.867743 4.831009 6.645727 26 C 4.018071 4.363503 4.421553 11.335314 4.647517 27 C 4.390317 4.473170 5.177616 11.501022 4.770026 28 C 5.474344 5.047073 6.526875 12.814193 5.615343 29 C 6.166013 5.501314 7.202011 13.905227 6.287935 30 C 5.907625 5.408157 6.683547 13.778272 6.194966 31 C 4.902428 4.858705 5.358713 12.559586 5.424187 32 H 2.100209 2.150289 6.356998 9.658096 1.081901 33 H 3.230214 2.148926 6.155772 12.279138 3.145715 34 H 3.253735 5.037941 1.905805 8.155854 4.394671 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899148 8.925825 3.349426 7.712847 8.199215 37 H 6.919611 9.124993 4.072022 5.633692 8.124362 38 H 8.103922 10.335535 5.833614 3.490935 9.145870 39 H 6.619727 8.676832 4.888208 3.492330 7.480760 40 H 5.115347 7.205831 2.520774 5.645355 6.206860 41 H 4.181891 4.544958 4.920267 10.692398 4.576215 42 H 7.113269 6.226655 8.275346 14.906664 7.112548 43 H 6.704510 6.077648 7.445160 14.691757 6.963781 44 H 3.259601 3.955545 4.080060 10.965154 4.116279 45 H 2.520740 4.186082 2.760404 9.208928 3.749352 46 H 5.634847 6.959445 2.985555 9.629295 6.662824 47 H 6.634149 7.914829 3.468626 10.540053 7.738669 48 H 6.076899 6.932244 4.175803 11.318455 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379856 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883195 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965563 2.518998 1.503243 2.479218 17 C 7.206962 4.782688 4.811616 3.912248 4.669269 18 C 6.669425 4.379720 4.263871 3.667461 4.342953 19 C 10.374495 8.959073 8.918725 8.913584 9.256459 20 C 7.386164 5.359540 5.275984 4.929740 5.473938 21 C 8.379386 6.405341 6.522817 6.142208 6.763192 22 C 9.258859 7.483804 7.588398 7.339767 7.878744 23 C 9.256721 7.670923 7.619976 7.537286 7.927646 24 C 8.367837 6.824731 6.587825 6.593386 6.867906 25 C 7.390201 5.626445 5.332674 5.231827 5.558176 26 C 3.299744 2.514497 1.523586 2.534748 2.994842 27 C 3.724043 3.582629 2.532698 3.619725 3.661317 28 C 4.385385 4.722796 3.806959 4.766751 4.653909 29 C 4.687414 5.081946 4.350881 5.121835 5.093094 30 C 4.351609 4.392888 3.848361 4.420316 4.634200 31 C 3.660612 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628246 7.627539 33 H 1.081162 2.855913 3.585501 4.860577 5.904341 34 H 4.397156 2.661771 1.921872 2.470082 3.062074 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125462 5.740515 5.870902 4.948537 5.668864 37 H 8.625140 6.561808 6.816819 6.309121 7.040325 38 H 10.098533 8.346812 8.551253 8.271033 8.857022 39 H 8.614985 7.279919 6.928041 7.069136 7.210626 40 H 6.837117 5.136372 4.614030 4.607225 4.787260 41 H 4.018568 3.823989 2.724626 3.859936 3.813268 42 H 5.519594 6.129948 5.434746 6.172661 6.057185 43 H 4.996911 5.073692 4.697673 5.095519 5.347372 44 H 2.718992 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732536 4.175758 46 H 6.068706 4.220177 2.783011 2.168403 1.092503 47 H 6.834474 4.707050 3.511151 2.170146 1.092913 48 H 5.862978 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762396 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749205 10.281014 6.755767 27 C 4.868255 7.229968 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983921 8.545613 12.897762 9.538755 30 C 5.869175 8.214645 7.958923 12.719560 9.088156 31 C 4.527891 6.852969 6.606899 11.479948 7.760432 32 H 6.768167 7.946682 7.060854 8.904232 7.157142 33 H 5.721262 7.616369 7.214059 11.287727 8.079080 34 H 2.423306 4.170787 3.155573 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603772 2.939255 37 H 4.825937 2.737564 2.728298 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183337 5.881615 4.632053 2.674488 3.407301 40 H 3.779799 4.033576 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746491 6.893090 42 H 7.638027 10.050815 9.622183 13.915193 10.609144 43 H 6.515045 8.776701 8.662095 13.614898 9.866101 44 H 3.376758 5.133190 5.001426 9.872516 6.121803 45 H 2.554184 3.920948 3.532041 8.118883 4.475625 46 H 2.763856 4.791719 4.182509 8.565525 5.078147 47 H 2.689340 4.480397 4.393032 9.430213 5.579036 48 H 3.434342 5.703698 5.399226 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029965 9.070149 9.021931 7.912593 6.702595 27 C 8.693263 9.599848 9.351822 8.128875 7.044988 28 C 10.076022 10.982752 10.710325 9.465549 8.406260 29 C 10.839032 11.845411 11.699222 10.509100 9.368460 30 C 10.323047 11.429450 11.446178 10.350725 9.120971 31 C 8.969699 10.100011 10.178245 9.135216 7.873591 32 H 7.940282 8.389083 8.111456 7.339838 6.831464 33 H 9.098704 10.063289 10.119537 9.214560 8.156745 34 H 5.101008 5.995347 5.840102 4.722207 3.528044 35 H 6.800795 8.069979 8.397423 7.540835 6.166306 36 H 2.928290 4.248913 5.272148 5.287066 4.290792 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244089 9.036021 8.656747 7.381731 6.399170 42 H 11.916321 12.911648 12.736542 11.525841 10.407201 43 H 11.054642 12.213247 12.312930 11.263326 10.000934 44 H 7.088620 8.245710 8.555078 7.776961 6.541115 45 H 5.419262 6.517944 6.812274 6.091298 4.901673 46 H 6.433233 7.420230 7.299541 6.144487 4.914641 47 H 6.774069 7.930422 8.086463 7.124113 5.812661 48 H 7.825989 8.928259 8.927682 7.816093 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616951 5.600285 6.417949 7.181061 7.194808 33 H 3.148155 3.671641 4.080242 4.070591 3.593793 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294816 8.306223 9.593912 10.024530 9.210572 37 H 8.335435 9.139973 10.509769 11.159165 10.518724 38 H 10.049565 10.624836 12.009952 12.843235 12.381166 39 H 8.134070 8.165243 9.447515 10.583528 10.567219 40 H 5.881353 6.107131 7.445938 8.457200 8.301730 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651458 4.732495 5.438039 5.221051 47 H 4.004022 4.723063 5.635193 5.956286 5.402156 48 H 2.662843 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462105 0.000000 33 H 3.094457 4.161893 0.000000 34 H 4.431156 5.026039 4.972627 0.000000 35 H 2.829464 7.117590 4.766393 3.474561 0.000000 36 H 7.850879 8.751903 8.539373 5.213389 5.205144 37 H 9.141949 8.403466 9.278365 5.631062 6.814882 38 H 11.035661 9.149339 10.906078 7.019983 8.938919 39 H 9.429218 7.386023 9.487667 5.010173 8.078584 40 H 7.113771 6.459458 7.565899 2.740057 5.624285 41 H 3.368894 5.262455 4.235580 3.170677 4.520368 42 H 3.389605 7.960976 4.837565 6.929719 6.060491 43 H 2.135754 7.984208 4.096515 6.552614 4.572661 44 H 2.806491 5.154002 2.676840 3.641807 2.556950 45 H 4.104421 4.599069 3.786384 2.555046 3.024812 46 H 4.246075 7.405854 6.245125 2.639475 3.062180 47 H 4.424374 8.587221 6.821985 3.870945 2.512267 48 H 3.062523 7.870427 5.725289 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301640 4.959094 4.305496 0.000000 40 H 4.763460 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801657 10.082775 7.316164 5.416175 42 H 11.087534 12.242293 13.914776 11.558748 9.475782 43 H 9.723459 11.167130 13.133737 11.532035 9.223423 44 H 6.023853 7.103661 9.055049 8.290345 6.096558 45 H 4.826089 5.525883 7.338636 6.660649 4.587148 46 H 5.803126 6.868280 8.444914 6.372306 4.036966 47 H 5.371102 6.958230 8.858593 7.544093 5.157614 48 H 6.700431 8.105735 9.917368 8.081577 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772391 0.000000 46 H 3.490520 6.393201 6.056328 4.762126 4.404013 47 H 4.891512 6.870249 5.982051 4.903852 4.822664 48 H 3.550619 5.129055 4.541985 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594707185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000014 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1297 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2518 513. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 2 cycles NFock= 2 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 -0.000000050 0.000000635 0.000000224 2 9 0.000000311 0.000001067 0.000000639 3 9 -0.000000328 0.000000490 -0.000000046 4 8 -0.000000122 0.000000001 -0.000000071 5 7 0.000000749 -0.000000076 0.000000420 6 7 0.000000584 -0.000000508 0.000000206 7 7 0.000000932 -0.000000371 0.000000447 8 7 -0.000000244 0.000000028 -0.000000082 9 7 -0.000000452 -0.000002040 -0.000001124 10 6 0.000000826 -0.000000794 0.000000442 11 6 0.000000711 -0.000000143 0.000000557 12 6 0.000000520 0.000000197 0.000000414 13 6 0.000000024 0.000000334 0.000000140 14 6 -0.000000145 0.000000658 0.000000118 15 6 -0.000000546 0.000000775 -0.000000082 16 6 -0.000000068 0.000000293 0.000000076 17 6 -0.000000039 0.000000152 0.000000035 18 6 -0.000000114 -0.000000118 -0.000000244 19 6 -0.000000404 -0.000001714 -0.000000958 20 6 -0.000000232 -0.000000515 -0.000000378 21 6 -0.000000084 -0.000000747 -0.000000311 22 6 -0.000000122 -0.000001128 -0.000000569 23 6 -0.000000333 -0.000001315 -0.000000766 24 6 -0.000000467 -0.000001127 -0.000000715 25 6 -0.000000348 -0.000000743 -0.000000566 26 6 0.000000019 0.000000567 0.000000225 27 6 -0.000000154 0.000000419 0.000000069 28 6 -0.000000156 0.000000619 0.000000121 29 6 -0.000000038 0.000000988 0.000000355 30 6 0.000000127 0.000001121 0.000000545 31 6 0.000000166 0.000000920 0.000000468 32 1 0.000000919 -0.000001016 0.000000256 33 1 0.000000851 0.000000241 0.000000685 34 1 -0.000000151 -0.000000108 -0.000000163 35 1 -0.000000020 0.000000876 0.000000332 36 1 -0.000000030 0.000000147 0.000000055 37 1 0.000000023 -0.000000570 -0.000000187 38 1 -0.000000081 -0.000001269 -0.000000543 39 1 -0.000000584 -0.000001271 -0.000000930 40 1 -0.000000474 -0.000000580 -0.000000577 41 1 -0.000000253 0.000000149 -0.000000132 42 1 -0.000000049 0.000001138 0.000000405 43 1 0.000000247 0.000001400 0.000000722 44 1 0.000000581 0.000000431 0.000000573 45 1 0.000000449 0.000000003 0.000000349 46 1 -0.000000694 0.000000539 -0.000000290 47 1 -0.000000684 0.000000982 -0.000000112 48 1 -0.000000572 0.000000980 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000020 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= 2.00D-11 DEPred=-2.63D-12 R=-7.61D+00 Trust test=-7.61D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00298 0.00323 0.00414 0.00596 Eigenvalues --- 0.00799 0.00959 0.01133 0.01399 0.01635 Eigenvalues --- 0.01806 0.01920 0.02043 0.02077 0.02080 Eigenvalues --- 0.02139 0.02149 0.02178 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02233 0.02238 Eigenvalues --- 0.02246 0.02262 0.02273 0.02297 0.02420 Eigenvalues --- 0.02498 0.02516 0.03258 0.04648 0.04685 Eigenvalues --- 0.04921 0.05159 0.05474 0.05556 0.05594 Eigenvalues --- 0.05806 0.05952 0.06749 0.06904 0.07316 Eigenvalues --- 0.07449 0.08568 0.08610 0.09803 0.12755 Eigenvalues --- 0.15112 0.15594 0.15772 0.15831 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16082 0.16174 0.16826 0.18261 Eigenvalues --- 0.19023 0.19400 0.20862 0.22018 0.22104 Eigenvalues --- 0.22353 0.22942 0.23276 0.23417 0.23982 Eigenvalues --- 0.24337 0.24644 0.24780 0.24931 0.25015 Eigenvalues --- 0.25119 0.25291 0.25813 0.26077 0.27169 Eigenvalues --- 0.27785 0.29541 0.29826 0.30817 0.31479 Eigenvalues --- 0.32909 0.33702 0.34454 0.34508 0.34555 Eigenvalues --- 0.34648 0.34691 0.34820 0.35335 0.35419 Eigenvalues --- 0.35422 0.35468 0.35491 0.35496 0.35659 Eigenvalues --- 0.35805 0.35954 0.35993 0.36538 0.36984 Eigenvalues --- 0.40274 0.40411 0.41019 0.42121 0.42448 Eigenvalues --- 0.43002 0.44434 0.45513 0.46001 0.46726 Eigenvalues --- 0.46888 0.46959 0.47584 0.47772 0.48100 Eigenvalues --- 0.48422 0.49017 0.49433 0.51188 0.51999 Eigenvalues --- 0.52552 0.54081 0.54400 0.56560 0.59630 Eigenvalues --- 0.63219 0.68235 1.26468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-8.95296398D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75431314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 -0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 -0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 -0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 0.00000 0.00000 -0.00000 -0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 0.00000 0.00000 -0.82493 D7 -2.92424 -0.00000 0.00000 0.00000 0.00000 -2.92423 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 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-3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000017 0.000004 NO Predicted change in Energy=-5.284608D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976644 6.695431 2 9 0 -1.994691 10.815158 2.800197 3 9 0 2.387070 9.360031 -0.035991 4 8 0 1.081032 8.426386 4.479692 5 7 0 1.111805 11.204135 5.090486 6 7 0 2.122530 10.931651 5.940636 7 7 0 2.691119 12.623245 4.552732 8 7 0 -0.489727 7.380870 6.490463 9 7 0 3.765538 4.212344 11.970356 10 6 0 3.042678 11.807424 5.578801 11 6 0 1.467812 12.209644 4.271982 12 6 0 -0.110349 10.433943 5.116212 13 6 0 -0.055250 9.193688 4.184282 14 6 0 -1.352905 8.342870 4.379065 15 6 0 -1.366165 7.118968 3.456176 16 6 0 -1.476039 7.894218 5.808502 17 6 0 -2.183962 7.277367 8.050540 18 6 0 -0.864695 7.031791 7.769197 19 6 0 2.980427 4.692412 11.260080 20 6 0 0.122872 6.437171 8.679382 21 6 0 -0.115400 6.360240 10.059251 22 6 0 0.815451 5.786591 10.908681 23 6 0 2.015175 5.282112 10.387266 24 6 0 2.268703 5.360175 9.011578 25 6 0 1.328066 5.933187 8.170872 26 6 0 0.069020 9.646630 2.734897 27 6 0 1.185419 9.289381 1.978348 28 6 0 1.299984 9.719840 0.665839 29 6 0 0.336204 10.505658 0.054432 30 6 0 -0.782285 10.869036 0.796877 31 6 0 -0.894953 10.438595 2.108462 32 1 0 4.000104 11.862390 6.079624 33 1 0 0.813083 12.606164 3.508428 34 1 0 0.897909 7.979771 5.329482 35 1 0 -2.211509 8.977345 4.142497 36 1 0 -2.733957 7.070021 8.957336 37 1 0 -1.029300 6.766887 10.479611 38 1 0 0.623718 5.734045 11.974923 39 1 0 3.197097 4.969566 8.608829 40 1 0 1.518929 5.987321 7.104943 41 1 0 1.958323 8.675351 2.423475 42 1 0 0.459784 10.823352 -0.974729 43 1 0 -1.569057 11.481925 0.371082 44 1 0 -0.941548 11.084417 4.839237 45 1 0 -0.251313 10.109651 6.148733 46 1 0 -0.485292 6.498883 3.638166 47 1 0 -2.260640 6.517203 3.635767 48 1 0 -1.365690 7.427313 2.407836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441388 3.879052 5.595337 2.844276 0.000000 6 N 5.931232 5.179521 6.185471 3.081466 1.348543 7 N 7.626791 5.319528 5.638917 4.495703 2.190271 8 N 2.553702 5.260924 7.401868 2.757460 4.375180 9 N 9.342806 12.683423 13.135876 9.004152 10.161695 10 C 7.211641 5.837836 6.159987 4.060482 2.081029 11 C 6.590650 4.012439 5.246329 3.808647 1.344522 12 C 4.083914 3.009983 5.825426 2.419676 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002819 5.874925 2.437448 3.842884 15 C 3.712548 3.806203 5.595031 2.957313 5.049742 16 C 1.734623 4.225019 7.157535 2.930451 4.262397 17 C 1.713046 6.333869 9.519654 4.973066 5.919756 18 C 2.540639 6.346788 8.770156 4.068364 5.337649 19 C 8.183165 11.567603 12.236828 7.970189 9.162869 20 C 3.979676 7.629919 9.467176 4.744727 6.048314 21 C 4.695247 8.721921 10.824741 6.068928 7.046842 22 C 6.069245 9.946402 11.620039 6.954922 7.955438 23 C 6.759229 10.210644 11.198751 6.757108 7.996394 24 C 6.292593 9.301324 9.892996 5.599125 7.131987 25 C 4.977816 7.982388 8.956414 4.461151 6.108882 26 C 5.260878 2.372472 3.623992 2.357430 3.010319 27 C 6.418400 3.621675 2.346598 2.648090 3.654737 28 C 7.588176 4.075548 1.343050 4.033168 4.670765 29 C 7.835390 3.614981 2.350891 4.945814 5.143080 30 C 6.922490 2.342247 3.607710 4.796000 4.704779 31 C 5.602183 1.352672 4.066159 3.684594 3.674996 32 H 7.998986 6.912953 6.801797 4.784025 3.123134 33 H 6.771962 3.404833 5.057442 4.299500 2.134907 34 H 4.096819 4.775337 5.736813 0.977314 3.240277 35 H 2.843563 2.286119 6.225202 3.355306 4.111167 36 H 2.447718 7.244511 10.599481 6.036817 6.843487 37 H 4.419104 8.734637 11.356666 6.573162 7.301792 38 H 6.765907 10.809689 12.669619 7.977237 8.806565 39 H 7.118197 9.739909 9.729607 5.785941 7.456342 40 H 4.922004 7.361005 7.944922 3.610088 5.607044 41 H 6.555292 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112035 43 H 7.364211 2.554670 4.507669 5.765411 5.434792 44 H 4.146805 2.310692 6.149882 3.359349 2.072128 45 H 3.494268 3.840547 6.765634 2.719232 2.043495 46 H 4.204409 4.648732 5.471385 2.622366 5.176809 47 H 3.462212 4.386493 6.569983 3.940045 5.954571 48 H 4.608838 3.468009 4.877592 3.358152 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442324 6.430792 0.000000 9 N 9.176387 11.265823 7.627323 0.000000 10 C 1.320824 1.357194 5.736148 9.952875 0.000000 11 C 2.201438 1.321502 5.663098 11.335842 2.085608 12 C 2.431694 3.599831 3.369532 10.035441 3.470161 13 C 3.293633 4.409100 2.965392 10.001757 4.286427 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734116 6.925392 3.169169 10.357321 6.776803 16 C 4.710961 6.426963 1.304380 8.888125 5.982035 17 C 6.029209 8.036137 2.305425 7.756022 7.344977 18 C 5.241760 7.365719 1.377540 6.858431 6.547676 19 C 8.243820 10.390877 6.482208 1.162479 9.105174 20 C 5.630249 7.867188 2.461140 5.389748 6.854085 21 C 6.547451 8.799065 3.730691 4.829850 7.727852 22 C 7.270596 9.521348 4.875024 3.508335 8.343775 23 C 7.190364 9.401645 5.085705 2.591206 8.170483 24 C 6.363442 8.532991 4.248313 3.508902 7.345067 25 C 5.530801 7.726948 2.867740 4.831009 6.645704 26 C 4.018077 4.363504 4.421554 11.335317 4.647522 27 C 4.390325 4.473168 5.177616 11.501023 4.770033 28 C 5.474354 5.047073 6.526875 12.814194 5.615352 29 C 6.166023 5.501318 7.202011 13.905228 6.287945 30 C 5.907633 5.408164 6.683548 13.778275 6.194975 31 C 4.902434 4.858710 5.358714 12.559590 5.424194 32 H 2.100209 2.150289 6.356996 9.658102 1.081901 33 H 3.230214 2.148926 6.155773 12.279146 3.145715 34 H 3.253737 5.037936 1.905805 8.155856 4.394670 35 H 5.082962 6.123450 3.320573 10.941009 6.138306 36 H 6.899140 8.925822 3.349426 7.712849 8.199207 37 H 6.919652 9.125040 4.072028 5.633691 8.124405 38 H 8.103959 10.335577 5.833617 3.490935 9.145910 39 H 6.619699 8.676794 4.888204 3.492330 7.480723 40 H 5.115305 7.205783 2.520767 5.645355 6.206812 41 H 4.181899 4.544953 4.920266 10.692398 4.576220 42 H 7.113279 6.226660 8.275346 14.906665 7.112560 43 H 6.704517 6.077656 7.445161 14.691761 6.963791 44 H 3.259600 3.955547 4.080067 10.965167 4.116279 45 H 2.520737 4.186082 2.760411 9.208942 3.749351 46 H 5.634850 6.959442 2.985552 9.629289 6.662825 47 H 6.634150 7.914827 3.468622 10.540046 7.738669 48 H 6.076903 6.932244 4.175801 11.318450 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965565 2.518998 1.503243 2.479218 17 C 7.206963 4.782690 4.811617 3.912248 4.669268 18 C 6.669427 4.379726 4.263873 3.667461 4.342951 19 C 10.374502 8.959084 8.918729 8.913584 9.256454 20 C 7.386169 5.359548 5.275987 4.929740 5.473934 21 C 8.379414 6.405366 6.522830 6.142212 6.763186 22 C 9.258886 7.483828 7.588410 7.339770 7.878738 23 C 9.256728 7.670934 7.619980 7.537286 7.927642 24 C 8.367821 6.824726 6.587820 6.593383 6.867904 25 C 7.390182 5.626437 5.332666 5.231824 5.558175 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724036 3.582629 2.532698 3.619725 3.661317 28 C 4.385380 4.722796 3.806959 4.766751 4.653909 29 C 4.687412 5.081946 4.350881 5.121835 5.093093 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660613 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211544 6.628245 7.627541 33 H 1.081162 2.855913 3.585495 4.860575 5.904335 34 H 4.397150 2.661772 1.921872 2.470081 3.062073 35 H 4.899176 2.735812 2.167488 1.093491 2.153882 36 H 8.125462 5.740516 5.870901 4.948537 5.668864 37 H 8.625186 6.561845 6.816840 6.309129 7.040318 38 H 10.098573 8.346844 8.551270 8.271038 8.857014 39 H 8.614953 7.279903 6.928029 7.069131 7.210626 40 H 6.837075 5.136346 4.614011 4.607219 4.787264 41 H 4.018558 3.823988 2.724626 3.859936 3.813269 42 H 5.519593 6.129948 5.434746 6.172661 6.057184 43 H 4.996916 5.073693 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188457 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719460 3.025722 2.501355 3.715882 1.402402 22 C 5.975353 4.403165 3.772238 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541134 4.942211 3.762446 2.451167 2.423812 25 C 4.158057 3.762399 2.485252 3.716588 1.401812 26 C 3.860725 6.240624 5.749206 10.281017 6.755770 27 C 4.868255 7.229968 6.544738 10.512122 7.359888 28 C 6.122595 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983922 8.545613 12.897763 9.538756 30 C 5.869175 8.214646 7.958924 12.719563 9.088158 31 C 4.527892 6.852970 6.606901 11.479952 7.760434 32 H 6.768164 7.946674 7.060851 8.904238 7.157142 33 H 5.721263 7.616373 7.214064 11.287735 8.079086 34 H 2.423305 4.170786 3.155574 7.093348 3.768570 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939257 37 H 4.825942 2.737558 2.728299 4.581537 2.162646 38 H 6.862950 5.066132 4.646251 2.673963 3.406732 39 H 6.183334 5.881618 4.632053 2.674489 3.407301 40 H 3.779795 4.033581 2.685855 4.591070 2.151789 41 H 4.885019 7.125780 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915194 10.609145 43 H 6.515046 8.776701 8.662096 13.614902 9.866104 44 H 3.376762 5.133195 5.001434 9.872529 6.121813 45 H 2.554183 3.920949 3.532048 8.118897 4.475635 46 H 2.763856 4.791718 4.182506 8.565519 5.078142 47 H 2.689339 4.480395 4.393029 9.430206 5.579030 48 H 3.434342 5.703697 5.399225 10.233799 6.521387 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029977 9.070160 9.021933 7.912586 6.702587 27 C 8.693272 9.599857 9.351823 8.128867 7.044979 28 C 10.076032 10.982761 10.710325 9.465540 8.406250 29 C 10.839043 11.845421 11.699224 10.509092 9.368451 30 C 10.323059 11.429461 11.446181 10.350719 9.120964 31 C 8.969712 10.100023 10.178249 9.135211 7.873584 32 H 7.940306 8.389109 8.111460 7.339817 6.831439 33 H 9.098732 10.063316 10.119544 9.214545 8.156728 34 H 5.101018 5.995356 5.840104 4.722201 3.528035 35 H 6.800801 8.069984 8.397424 7.540833 6.166303 36 H 2.928284 4.248910 5.272151 5.287071 4.290799 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244097 9.036028 8.656746 7.381722 6.399160 42 H 11.916331 12.911658 12.736543 11.525833 10.407192 43 H 11.054655 12.213259 12.312934 11.263321 10.000927 44 H 7.088647 8.245735 8.555091 7.776958 6.541109 45 H 5.419291 6.517971 6.812288 6.091296 4.901667 46 H 6.433225 7.420221 7.299535 6.144485 4.914642 47 H 6.774056 7.930410 8.086456 7.124114 5.812664 48 H 7.825984 8.928254 8.927678 7.816091 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616958 5.600294 6.417962 7.181075 7.194819 33 H 3.148145 3.671625 4.080226 4.070581 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762262 4.039805 4.996902 5.053599 4.100530 36 H 7.294816 8.306223 9.593912 10.024530 9.210572 37 H 8.335455 9.139990 10.509787 11.159183 10.518744 38 H 10.049581 10.624849 12.009966 12.843250 12.381183 39 H 8.134057 8.165227 9.447499 10.583513 10.567205 40 H 5.881334 6.107111 7.445919 8.457182 8.301712 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051225 45 H 3.459953 4.486552 5.711445 6.135349 5.431478 46 H 3.321365 3.651458 4.732494 5.438037 5.221050 47 H 4.004022 4.723063 5.635193 5.956285 5.402155 48 H 2.662843 3.187462 3.923781 4.232159 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462113 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026039 4.972620 0.000000 35 H 2.829465 7.117590 4.766396 3.474560 0.000000 36 H 7.850879 8.751892 8.539378 5.213389 5.205143 37 H 9.141970 8.403508 9.278412 5.631079 6.814892 38 H 11.035678 9.149379 10.906118 7.019996 8.938926 39 H 9.429206 7.385982 9.487637 5.010161 8.078578 40 H 7.113754 6.459408 7.565859 2.740034 5.624278 41 H 3.368894 5.262463 4.235563 3.170676 4.520369 42 H 3.389605 7.960991 4.837555 6.929718 6.060491 43 H 2.135754 7.984220 4.096516 6.552613 4.572662 44 H 2.806490 5.154001 2.676845 3.641809 2.556951 45 H 4.104420 4.599067 3.786387 2.555049 3.024809 46 H 4.246074 7.405856 6.245117 2.639474 3.062180 47 H 4.424373 8.587222 6.821981 3.870944 2.512267 48 H 3.062522 7.870432 5.725282 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305443 0.000000 38 H 4.707934 2.456662 0.000000 39 H 6.301648 4.959094 4.305496 0.000000 40 H 4.763469 4.299951 4.958049 2.472599 0.000000 41 H 8.202799 8.801673 10.082787 7.316147 5.416153 42 H 11.087534 12.242312 13.914791 11.558732 9.475764 43 H 9.723459 11.167152 13.133754 11.532022 9.223406 44 H 6.023856 7.103702 9.055084 8.290332 6.096537 45 H 4.826088 5.525924 7.338671 6.660637 4.587124 46 H 5.803126 6.868271 8.444904 6.372307 4.036972 47 H 5.371102 6.958214 8.858576 7.544098 5.157625 48 H 6.700430 8.105731 9.917361 8.081576 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986158 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772392 0.000000 46 H 3.490521 6.393200 6.056326 4.762128 4.404014 47 H 4.891513 6.870248 5.982049 4.903854 4.822662 48 H 3.550621 5.129053 4.541982 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593575124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000028 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 1330 708. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000026 0.000000547 0.000000233 2 9 0.000000306 0.000001072 0.000000648 3 9 -0.000000334 0.000000488 -0.000000047 4 8 -0.000000085 -0.000000024 -0.000000191 5 7 0.000000432 -0.000000187 0.000000325 6 7 0.000000825 -0.000000578 0.000000449 7 7 0.000000879 -0.000000562 0.000000622 8 7 -0.000000175 0.000000048 -0.000000221 9 7 -0.000000463 -0.000002029 -0.000001133 10 6 0.000000836 -0.000000574 0.000000138 11 6 0.000001018 0.000000135 0.000000586 12 6 0.000000366 0.000000064 0.000000354 13 6 0.000000063 0.000000356 0.000000177 14 6 -0.000000137 0.000000604 0.000000169 15 6 -0.000000538 0.000000780 -0.000000072 16 6 -0.000000155 0.000000466 -0.000000009 17 6 -0.000000108 0.000000178 -0.000000027 18 6 -0.000000208 -0.000000159 0.000000047 19 6 -0.000000336 -0.000001762 -0.000000904 20 6 -0.000000183 -0.000000544 -0.000000304 21 6 -0.000000133 -0.000000704 -0.000000420 22 6 -0.000000154 -0.000001082 -0.000000546 23 6 -0.000000357 -0.000001304 -0.000000715 24 6 -0.000000458 -0.000001140 -0.000000831 25 6 -0.000000404 -0.000000739 -0.000000572 26 6 0.000000017 0.000000559 0.000000249 27 6 -0.000000099 0.000000407 0.000000009 28 6 -0.000000202 0.000000642 0.000000138 29 6 -0.000000007 0.000000979 0.000000368 30 6 0.000000167 0.000001126 0.000000502 31 6 0.000000106 0.000000947 0.000000450 32 1 0.000000846 -0.000001055 0.000000226 33 1 0.000000801 0.000000226 0.000000708 34 1 -0.000000170 -0.000000142 -0.000000069 35 1 -0.000000007 0.000000890 0.000000332 36 1 0.000000016 0.000000124 0.000000012 37 1 0.000000087 -0.000000549 -0.000000192 38 1 -0.000000046 -0.000001233 -0.000000517 39 1 -0.000000581 -0.000001321 -0.000000921 40 1 -0.000000494 -0.000000626 -0.000000586 41 1 -0.000000262 0.000000139 -0.000000125 42 1 -0.000000050 0.000001134 0.000000418 43 1 0.000000242 0.000001405 0.000000729 44 1 0.000000581 0.000000444 0.000000577 45 1 0.000000474 0.000000045 0.000000387 46 1 -0.000000685 0.000000541 -0.000000292 47 1 -0.000000685 0.000000980 -0.000000118 48 1 -0.000000571 0.000000988 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000042 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 DE= -9.09D-12 DEPred=-5.28D-12 R= 1.72D+00 Trust test= 1.72D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00179 0.00292 0.00322 0.00411 0.00584 Eigenvalues --- 0.00808 0.00961 0.01143 0.01397 0.01635 Eigenvalues --- 0.01807 0.01921 0.02046 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02179 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02233 0.02238 Eigenvalues --- 0.02246 0.02262 0.02273 0.02297 0.02421 Eigenvalues --- 0.02497 0.02519 0.03259 0.04648 0.04685 Eigenvalues --- 0.04952 0.05160 0.05473 0.05555 0.05595 Eigenvalues --- 0.05833 0.05966 0.06748 0.06907 0.07320 Eigenvalues --- 0.07444 0.08577 0.08611 0.09825 0.12747 Eigenvalues --- 0.15075 0.15589 0.15782 0.15832 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16018 0.16083 0.16171 0.16825 0.18325 Eigenvalues --- 0.19013 0.19407 0.20827 0.22026 0.22173 Eigenvalues --- 0.22386 0.22942 0.23263 0.23415 0.23978 Eigenvalues --- 0.24347 0.24646 0.24780 0.24931 0.25014 Eigenvalues --- 0.25120 0.25288 0.25812 0.26098 0.27123 Eigenvalues --- 0.27774 0.29541 0.29813 0.30798 0.31478 Eigenvalues --- 0.32892 0.33702 0.34456 0.34508 0.34554 Eigenvalues --- 0.34655 0.34691 0.34820 0.35335 0.35419 Eigenvalues --- 0.35423 0.35466 0.35491 0.35496 0.35658 Eigenvalues --- 0.35804 0.35954 0.36001 0.36545 0.36982 Eigenvalues --- 0.40281 0.40409 0.41029 0.42128 0.42449 Eigenvalues --- 0.42995 0.44464 0.45512 0.45994 0.46738 Eigenvalues --- 0.46863 0.46958 0.47581 0.47760 0.48100 Eigenvalues --- 0.48423 0.48990 0.49412 0.51201 0.51991 Eigenvalues --- 0.52596 0.54091 0.54399 0.56552 0.59600 Eigenvalues --- 0.63193 0.68249 1.26482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.85087623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79099547D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -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 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.068672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976623 6.695419 2 9 0 -1.994689 10.815158 2.800202 3 9 0 2.387078 9.360050 -0.035987 4 8 0 1.081033 8.426377 4.479689 5 7 0 1.111799 11.204130 5.090492 6 7 0 2.122535 10.931638 5.940627 7 7 0 2.691097 12.623262 4.552747 8 7 0 -0.489727 7.380860 6.490456 9 7 0 3.765538 4.212360 11.970363 10 6 0 3.042673 11.807424 5.578797 11 6 0 1.467789 12.209657 4.272003 12 6 0 -0.110351 10.433930 5.116219 13 6 0 -0.055248 9.193680 4.184281 14 6 0 -1.352903 8.342861 4.379057 15 6 0 -1.366159 7.118961 3.456164 16 6 0 -1.476039 7.894204 5.808493 17 6 0 -2.183965 7.277350 8.050530 18 6 0 -0.864696 7.031782 7.769190 19 6 0 2.980426 4.692424 11.260085 20 6 0 0.122872 6.437168 8.679378 21 6 0 -0.115374 6.360299 10.059255 22 6 0 0.815477 5.786655 10.908688 23 6 0 2.015174 5.282119 10.387268 24 6 0 2.268678 5.360121 9.011572 25 6 0 1.328041 5.933130 8.170862 26 6 0 0.069023 9.646631 2.734900 27 6 0 1.185423 9.289387 1.978350 28 6 0 1.299991 9.719854 0.665844 29 6 0 0.336211 10.505675 0.054439 30 6 0 -0.782279 10.869048 0.796885 31 6 0 -0.894949 10.438599 2.108467 32 1 0 4.000104 11.862389 6.079611 33 1 0 0.813049 12.606185 3.508463 34 1 0 0.897911 7.979760 5.329478 35 1 0 -2.211507 8.977335 4.142490 36 1 0 -2.733959 7.069999 8.957325 37 1 0 -1.029252 6.766994 10.479616 38 1 0 0.623765 5.734158 11.974937 39 1 0 3.197051 4.969468 8.608820 40 1 0 1.518884 5.987218 7.104928 41 1 0 1.958327 8.675354 2.423475 42 1 0 0.459793 10.823375 -0.974720 43 1 0 -1.569051 11.481939 0.371092 44 1 0 -0.941553 11.084401 4.839249 45 1 0 -0.251310 10.109633 6.148738 46 1 0 -0.485286 6.498877 3.638155 47 1 0 -2.260634 6.517196 3.635750 48 1 0 -1.365681 7.427310 2.407825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916351 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441390 3.879045 5.595334 2.844282 0.000000 6 N 5.931244 5.179514 6.185450 3.081461 1.348543 7 N 7.626792 5.319515 5.638923 4.495718 2.190271 8 N 2.553702 5.260921 7.401869 2.757459 4.375177 9 N 9.342804 12.683415 13.135879 9.004150 10.161683 10 C 7.211650 5.837824 6.159972 4.060487 2.081029 11 C 6.590647 4.012428 5.246344 3.808664 1.344522 12 C 4.083913 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874926 2.437447 3.842884 15 C 3.712548 3.806206 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333865 9.519655 4.973066 5.919753 18 C 2.540638 6.346783 8.770157 4.068363 5.337644 19 C 8.183164 11.567595 12.236831 7.970187 9.162858 20 C 3.979676 7.629913 9.467178 4.744725 6.048306 21 C 4.695248 8.721894 10.824726 6.068907 7.046790 22 C 6.069246 9.946377 11.620026 6.954904 7.955391 23 C 6.759228 10.210636 11.198753 6.757105 7.996382 24 C 6.292590 9.301335 9.893016 5.599141 7.132017 25 C 4.977813 7.982401 8.956434 4.461172 6.108918 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654735 28 C 7.588177 4.075548 1.343050 4.033167 4.670761 29 C 7.835390 3.614981 2.350891 4.945814 5.143073 30 C 6.922490 2.342247 3.607710 4.796000 4.704772 31 C 5.602183 1.352672 4.066159 3.684594 3.674989 32 H 7.998998 6.912941 6.801771 4.784026 3.123134 33 H 6.771952 3.404821 5.057478 4.299522 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240282 35 H 2.843563 2.286119 6.225200 3.355306 4.111166 36 H 2.447720 7.244508 10.599482 6.036817 6.843485 37 H 4.419106 8.734592 11.356635 6.573126 7.301707 38 H 6.765909 10.809653 12.669595 7.977210 8.806494 39 H 7.118193 9.739933 9.729643 5.785972 7.456401 40 H 4.921999 7.361037 7.944962 3.610137 5.607124 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112028 43 H 7.364210 2.554670 4.507669 5.765411 5.434783 44 H 4.146797 2.310692 6.149886 3.359350 2.072128 45 H 3.494272 3.840550 6.765633 2.719230 2.043495 46 H 4.204409 4.648736 5.471389 2.622364 5.176811 47 H 3.462212 4.386496 6.569985 3.940044 5.954572 48 H 4.608839 3.468014 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442325 6.430796 0.000000 9 N 9.176376 11.265821 7.627323 0.000000 10 C 1.320824 1.357194 5.736153 9.952872 0.000000 11 C 2.201438 1.321502 5.663099 11.335835 2.085608 12 C 2.431695 3.599831 3.369524 10.035425 3.470162 13 C 3.293629 4.409105 2.965389 10.001752 4.286426 14 C 4.606402 5.891175 2.475585 10.044272 5.723956 15 C 5.734113 6.925398 3.169172 10.357327 6.776803 16 C 4.710966 6.426967 1.304380 8.888125 5.982041 17 C 6.029217 8.036136 2.305425 7.756020 7.344983 18 C 5.241762 7.365719 1.377540 6.858430 6.547680 19 C 8.243810 10.390875 6.482207 1.162479 9.105171 20 C 5.630246 7.867186 2.461140 5.389747 6.854086 21 C 6.547402 8.799012 3.730685 4.829850 7.727803 22 C 7.270549 9.521299 4.875020 3.508335 8.343729 23 C 7.190355 9.401643 5.085704 2.591206 8.170481 24 C 6.363479 8.533040 4.248318 3.508902 7.345116 25 C 5.530846 7.727001 2.867746 4.831009 6.645758 26 C 4.018065 4.363504 4.421553 11.335313 4.647513 27 C 4.390308 4.473175 5.177616 11.501023 4.770022 28 C 5.474335 5.047075 6.526875 12.814195 5.615336 29 C 6.166004 5.501311 7.202011 13.905227 6.287926 30 C 5.907618 5.408152 6.683547 13.778271 6.194957 31 C 4.902422 4.858701 5.358712 12.559585 5.424181 32 H 2.100209 2.150289 6.357003 9.658102 1.081901 33 H 3.230214 2.148926 6.155773 12.279139 3.145715 34 H 3.253735 5.037950 1.905805 8.155853 4.394676 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899150 8.925821 3.349426 7.712844 8.199216 37 H 6.919570 9.124947 4.072016 5.633692 8.124318 38 H 8.103888 10.335498 5.833611 3.490935 9.145834 39 H 6.619767 8.676882 4.888211 3.492330 7.480810 40 H 5.115397 7.205886 2.520780 5.645355 6.206917 41 H 4.181883 4.544967 4.920267 10.692400 4.576213 42 H 7.113259 6.226652 8.275346 14.906665 7.112539 43 H 6.704502 6.077640 7.445160 14.691756 6.963772 44 H 3.259602 3.955543 4.080055 10.965147 4.116279 45 H 2.520743 4.186081 2.760401 9.208920 3.749354 46 H 5.634846 6.959453 2.985555 9.629297 6.662827 47 H 6.634149 7.914832 3.468627 10.540057 7.738670 48 H 6.076895 6.932247 4.175803 11.318456 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379860 1.552342 0.000000 14 C 4.787472 2.541637 1.563887 0.000000 15 C 5.883200 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206957 4.782683 4.811615 3.912248 4.669271 18 C 6.669422 4.379715 4.263869 3.667461 4.342955 19 C 10.374496 8.959068 8.918724 8.913584 9.256461 20 C 7.386162 5.359534 5.275981 4.929740 5.473940 21 C 8.379361 6.405319 6.522805 6.142204 6.763197 22 C 9.258837 7.483784 7.588388 7.339764 7.878749 23 C 9.256721 7.670918 7.619974 7.537286 7.927648 24 C 8.367860 6.824741 6.587833 6.593388 6.867904 25 C 7.390225 5.626458 5.332683 5.231831 5.558173 26 C 3.299748 2.514497 1.523586 2.534748 2.994843 27 C 3.724050 3.582629 2.532698 3.619725 3.661319 28 C 4.385391 4.722796 3.806959 4.766751 4.653911 29 C 4.687415 5.081946 4.350881 5.121835 5.093096 30 C 4.351607 4.392887 3.848361 4.420316 4.634202 31 C 3.660610 3.108405 2.562015 3.123687 3.613630 32 H 3.130601 4.456956 5.211541 6.628247 7.627539 33 H 1.081162 2.855913 3.585507 4.860579 5.904347 34 H 4.397163 2.661771 1.921872 2.470083 3.062073 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125456 5.740510 5.870900 4.948538 5.668867 37 H 8.625095 6.561771 6.816798 6.309114 7.040331 38 H 10.098497 8.346783 8.551237 8.271029 8.857029 39 H 8.615026 7.279940 6.928056 7.069141 7.210622 40 H 6.837165 5.136402 4.614051 4.607232 4.787253 41 H 4.018579 3.823989 2.724626 3.859936 3.813269 42 H 5.519595 6.129948 5.434746 6.172662 6.057187 43 H 4.996906 5.073692 4.697673 5.095519 5.347374 44 H 2.718989 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068713 4.220177 2.783012 2.168404 1.092503 47 H 6.834477 4.707049 3.511151 2.170146 1.092913 48 H 5.862982 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719455 3.025727 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798542 24 C 5.541137 4.942205 3.762445 2.451167 2.423812 25 C 4.158061 3.762392 2.485251 3.716588 1.401812 26 C 3.860724 6.240623 5.749204 10.281013 6.755766 27 C 4.868255 7.229968 6.544738 10.512122 7.359887 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983921 8.545612 12.897762 9.538754 30 C 5.869175 8.214644 7.958922 12.719559 9.088154 31 C 4.527891 6.852968 6.606898 11.479946 7.760430 32 H 6.768171 7.946686 7.060858 8.904238 7.157146 33 H 5.721261 7.616361 7.214055 11.287727 8.079077 34 H 2.423307 4.170787 3.155573 7.093345 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825932 2.737569 2.728297 4.581538 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183340 5.881611 4.632052 2.674488 3.407301 40 H 3.779802 4.033571 2.685854 4.591071 2.151789 41 H 4.885020 7.125781 6.264780 9.746492 6.893091 42 H 7.638027 10.050815 9.622183 13.915193 10.609144 43 H 6.515045 8.776699 8.662093 13.614897 9.866100 44 H 3.376754 5.133181 5.001418 9.872509 6.121795 45 H 2.554183 3.920943 3.532035 8.118875 4.475617 46 H 2.763856 4.791721 4.182510 8.565527 5.078149 47 H 2.689340 4.480401 4.393036 9.430217 5.579040 48 H 3.434342 5.703700 5.399228 10.233805 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029954 9.070139 9.021929 7.912601 6.702605 27 C 8.693253 9.599840 9.351822 8.128885 7.044999 28 C 10.076013 10.982744 10.710325 9.465559 8.406270 29 C 10.839023 11.845403 11.699222 10.509109 9.368470 30 C 10.323036 11.429440 11.446177 10.350733 9.120980 31 C 8.969687 10.100001 10.178243 9.135224 7.873600 32 H 7.940260 8.389063 8.111462 7.339872 6.831498 33 H 9.098678 10.063266 10.119536 9.214581 8.156767 34 H 5.100999 5.995339 5.840101 4.722216 3.528055 35 H 6.800791 8.069976 8.397422 7.540838 6.166309 36 H 2.928295 4.248916 5.272146 5.287060 4.290786 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244081 9.036013 8.656748 7.381742 6.399181 42 H 11.916311 12.911640 12.736542 11.525850 10.407210 43 H 11.054631 12.213237 12.312928 11.263334 10.000942 44 H 7.088595 8.245688 8.555071 7.776969 6.541124 45 H 5.419236 6.517921 6.812266 6.091306 4.901685 46 H 6.433239 7.420236 7.299543 6.144484 4.914638 47 H 6.774081 7.930433 8.086467 7.124110 5.812656 48 H 7.825993 8.928262 8.927683 7.816092 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616946 5.600277 6.417939 7.181050 7.194797 33 H 3.148164 3.671656 4.080258 4.070601 3.593797 34 H 3.193330 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294815 8.306223 9.593912 10.024530 9.210571 37 H 8.335416 9.139955 10.509752 11.159146 10.518704 38 H 10.049551 10.624822 12.009939 12.843221 12.381150 39 H 8.134086 8.165260 9.447533 10.583545 10.567234 40 H 5.881373 6.107153 7.445958 8.457220 8.301748 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991346 4.929890 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732499 5.438043 5.221055 47 H 4.004023 4.723064 5.635194 5.956288 5.402157 48 H 2.662844 3.187462 3.923782 4.232162 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462097 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026043 4.972636 0.000000 35 H 2.829464 7.117590 4.766391 3.474562 0.000000 36 H 7.850878 8.751906 8.539364 5.213389 5.205144 37 H 9.141928 8.403423 9.278319 5.631047 6.814874 38 H 11.035645 9.149303 10.906042 7.019972 8.938914 39 H 9.429233 7.386078 9.487705 5.010188 8.078589 40 H 7.113789 6.459518 7.565943 2.740083 5.624291 41 H 3.368894 5.262450 4.235598 3.170677 4.520368 42 H 3.389605 7.960963 4.837575 6.929719 6.060490 43 H 2.135754 7.984197 4.096514 6.552614 4.572661 44 H 2.806492 5.154002 2.676835 3.641806 2.556948 45 H 4.104422 4.599071 3.786382 2.555045 3.024814 46 H 4.246078 7.405856 6.245135 2.639474 3.062180 47 H 4.424375 8.587222 6.821988 3.870945 2.512267 48 H 3.062526 7.870425 5.725296 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707946 2.456664 0.000000 39 H 6.301633 4.959095 4.305496 0.000000 40 H 4.763451 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801641 10.082763 7.316182 5.416197 42 H 11.087534 12.242275 13.914762 11.558765 9.475801 43 H 9.723457 11.167110 13.133721 11.532049 9.223440 44 H 6.023844 7.103622 9.055019 8.290363 6.096584 45 H 4.826084 5.525842 7.338605 6.660667 4.587177 46 H 5.803128 6.868288 8.444923 6.372300 4.036955 47 H 5.371107 6.958247 8.858608 7.544085 5.157599 48 H 6.700433 8.105740 9.917373 8.081575 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986162 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393205 6.056332 4.762126 4.404013 47 H 4.891513 6.870250 5.982053 4.903850 4.822665 48 H 3.550619 5.129057 4.541988 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594382189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000051 0.000004 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000017 0.000000584 0.000000270 2 9 0.000000350 0.000001044 0.000000627 3 9 -0.000000299 0.000000474 -0.000000066 4 8 -0.000000082 -0.000000039 -0.000000119 5 7 0.000000634 -0.000000060 0.000000411 6 7 0.000000636 -0.000000510 0.000000312 7 7 0.000000985 -0.000000418 0.000000493 8 7 -0.000000119 0.000000014 -0.000000155 9 7 -0.000000465 -0.000002038 -0.000001140 10 6 0.000000813 -0.000000745 0.000000334 11 6 0.000000727 -0.000000143 0.000000534 12 6 0.000000496 0.000000156 0.000000361 13 6 0.000000035 0.000000436 0.000000160 14 6 -0.000000174 0.000000501 0.000000104 15 6 -0.000000552 0.000000830 -0.000000085 16 6 -0.000000190 0.000000425 0.000000123 17 6 -0.000000069 0.000000215 -0.000000006 18 6 -0.000000142 -0.000000141 -0.000000143 19 6 -0.000000380 -0.000001711 -0.000000927 20 6 -0.000000200 -0.000000532 -0.000000443 21 6 -0.000000087 -0.000000707 -0.000000344 22 6 -0.000000187 -0.000001133 -0.000000543 23 6 -0.000000300 -0.000001341 -0.000000760 24 6 -0.000000436 -0.000001097 -0.000000743 25 6 -0.000000420 -0.000000717 -0.000000572 26 6 0.000000030 0.000000544 0.000000224 27 6 -0.000000148 0.000000412 0.000000077 28 6 -0.000000214 0.000000650 0.000000129 29 6 -0.000000010 0.000000965 0.000000350 30 6 0.000000130 0.000001117 0.000000567 31 6 0.000000113 0.000000939 0.000000480 32 1 0.000000913 -0.000001027 0.000000268 33 1 0.000000839 0.000000255 0.000000690 34 1 -0.000000155 -0.000000127 -0.000000111 35 1 -0.000000018 0.000000886 0.000000328 36 1 -0.000000058 0.000000124 0.000000037 37 1 0.000000026 -0.000000601 -0.000000174 38 1 -0.000000079 -0.000001275 -0.000000538 39 1 -0.000000579 -0.000001274 -0.000000929 40 1 -0.000000450 -0.000000584 -0.000000569 41 1 -0.000000265 0.000000151 -0.000000124 42 1 -0.000000055 0.000001141 0.000000404 43 1 0.000000245 0.000001403 0.000000715 44 1 0.000000603 0.000000438 0.000000604 45 1 0.000000470 0.000000015 0.000000327 46 1 -0.000000680 0.000000542 -0.000000286 47 1 -0.000000677 0.000000981 -0.000000115 48 1 -0.000000570 0.000000976 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000596 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 0.000000033 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= 3.27D-11 DEPred=-2.07D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00298 0.00323 0.00414 0.00596 Eigenvalues --- 0.00802 0.00958 0.01134 0.01402 0.01635 Eigenvalues --- 0.01807 0.01921 0.02044 0.02078 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02234 0.02238 Eigenvalues --- 0.02246 0.02262 0.02273 0.02297 0.02420 Eigenvalues --- 0.02498 0.02517 0.03256 0.04648 0.04686 Eigenvalues --- 0.04923 0.05158 0.05473 0.05557 0.05594 Eigenvalues --- 0.05801 0.05954 0.06750 0.06906 0.07315 Eigenvalues --- 0.07447 0.08562 0.08610 0.09811 0.12753 Eigenvalues --- 0.15113 0.15589 0.15770 0.15824 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16018 0.16083 0.16171 0.16836 0.18273 Eigenvalues --- 0.19014 0.19405 0.20845 0.22018 0.22096 Eigenvalues --- 0.22359 0.22941 0.23276 0.23415 0.23985 Eigenvalues --- 0.24332 0.24644 0.24780 0.24932 0.25013 Eigenvalues --- 0.25121 0.25291 0.25815 0.26084 0.27147 Eigenvalues --- 0.27788 0.29543 0.29825 0.30810 0.31482 Eigenvalues --- 0.32916 0.33702 0.34455 0.34508 0.34554 Eigenvalues --- 0.34646 0.34690 0.34818 0.35335 0.35419 Eigenvalues --- 0.35422 0.35467 0.35490 0.35496 0.35660 Eigenvalues --- 0.35806 0.35957 0.36003 0.36542 0.36987 Eigenvalues --- 0.40275 0.40404 0.41021 0.42128 0.42446 Eigenvalues --- 0.43000 0.44444 0.45511 0.45967 0.46736 Eigenvalues --- 0.46876 0.46960 0.47580 0.47764 0.48100 Eigenvalues --- 0.48422 0.49029 0.49372 0.51169 0.51952 Eigenvalues --- 0.52574 0.54081 0.54395 0.56566 0.59619 Eigenvalues --- 0.63213 0.68235 1.26468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.89243903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74623658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 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D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.445134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976634 6.695426 2 9 0 -1.994690 10.815161 2.800200 3 9 0 2.387069 9.360033 -0.035992 4 8 0 1.081032 8.426383 4.479691 5 7 0 1.111805 11.204133 5.090488 6 7 0 2.122533 10.931646 5.940634 7 7 0 2.691118 12.623245 4.552734 8 7 0 -0.489727 7.380870 6.490462 9 7 0 3.765539 4.212354 11.970359 10 6 0 3.042680 11.807420 5.578799 11 6 0 1.467810 12.209645 4.271986 12 6 0 -0.110348 10.433940 5.116215 13 6 0 -0.055250 9.193686 4.184282 14 6 0 -1.352906 8.342869 4.379063 15 6 0 -1.366165 7.118968 3.456173 16 6 0 -1.476039 7.894215 5.808500 17 6 0 -2.183965 7.277357 8.050536 18 6 0 -0.864696 7.031788 7.769195 19 6 0 2.980428 4.692419 11.260082 20 6 0 0.122871 6.437170 8.679381 21 6 0 -0.115397 6.360250 10.059251 22 6 0 0.815455 5.786603 10.908682 23 6 0 2.015175 5.282116 10.387267 24 6 0 2.268700 5.360170 9.011578 25 6 0 1.328063 5.933179 8.170871 26 6 0 0.069020 9.646631 2.734898 27 6 0 1.185418 9.289381 1.978348 28 6 0 1.299984 9.719843 0.665840 29 6 0 0.336204 10.505663 0.054434 30 6 0 -0.782284 10.869040 0.796880 31 6 0 -0.894952 10.438597 2.108465 32 1 0 4.000108 11.862385 6.079620 33 1 0 0.813079 12.606167 3.508435 34 1 0 0.897910 7.979768 5.329481 35 1 0 -2.211508 8.977345 4.142497 36 1 0 -2.733961 7.070007 8.957330 37 1 0 -1.029294 6.766903 10.479611 38 1 0 0.623724 5.734066 11.974925 39 1 0 3.197091 4.969554 8.608829 40 1 0 1.518923 5.987305 7.104941 41 1 0 1.958322 8.675349 2.423474 42 1 0 0.459784 10.823358 -0.974727 43 1 0 -1.569055 11.481931 0.371086 44 1 0 -0.941547 11.084414 4.839241 45 1 0 -0.251310 10.109647 6.148735 46 1 0 -0.485292 6.498883 3.638162 47 1 0 -2.260640 6.517204 3.635763 48 1 0 -1.365690 7.427314 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916354 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441393 3.879050 5.595337 2.844277 0.000000 6 N 5.931240 5.179519 6.185467 3.081464 1.348543 7 N 7.626797 5.319524 5.638918 4.495705 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375178 9 N 9.342805 12.683419 13.135876 9.004151 10.161688 10 C 7.211648 5.837832 6.159984 4.060482 2.081029 11 C 6.590654 4.012436 5.246332 3.808650 1.344522 12 C 4.083918 3.009983 5.825427 2.419676 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002819 5.874925 2.437448 3.842884 15 C 3.712545 3.806204 5.595029 2.957312 5.049742 16 C 1.734623 4.225019 7.157535 2.930452 4.262398 17 C 1.713046 6.333870 9.519654 4.973067 5.919760 18 C 2.540638 6.346787 8.770156 4.068364 5.337649 19 C 8.183165 11.567600 12.236829 7.970188 9.162863 20 C 3.979676 7.629917 9.467176 4.744727 6.048312 21 C 4.695247 8.721915 10.824739 6.068924 7.046832 22 C 6.069245 9.946396 11.620037 6.954919 7.955428 23 C 6.759229 10.210641 11.198751 6.757107 7.996388 24 C 6.292592 9.301325 9.892999 5.599127 7.131989 25 C 4.977816 7.982389 8.956417 4.461154 6.108885 26 C 5.260879 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143079 30 C 6.922491 2.342247 3.607710 4.796000 4.704777 31 C 5.602184 1.352672 4.066159 3.684594 3.674994 32 H 7.998994 6.912949 6.801791 4.784024 3.123134 33 H 6.771965 3.404830 5.057449 4.299504 2.134907 34 H 4.096821 4.775337 5.736813 0.977314 3.240277 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447718 7.244512 10.599481 6.036818 6.843492 37 H 4.419104 8.734628 11.356661 6.573156 7.301778 38 H 6.765907 10.809681 12.669615 7.977233 8.806551 39 H 7.118196 9.739912 9.729613 5.785945 7.456347 40 H 4.922003 7.361010 7.944929 3.610095 5.607054 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112033 43 H 7.364212 2.554670 4.507669 5.765411 5.434790 44 H 4.146808 2.310692 6.149884 3.359350 2.072128 45 H 3.494275 3.840548 6.765634 2.719231 2.043495 46 H 4.204406 4.648733 5.471384 2.622365 5.176809 47 H 3.462207 4.386494 6.569982 3.940045 5.954571 48 H 4.608836 3.468011 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442323 6.430791 0.000000 9 N 9.176380 11.265818 7.627323 0.000000 10 C 1.320824 1.357194 5.736147 9.952869 0.000000 11 C 2.201438 1.321502 5.663097 11.335836 2.085608 12 C 2.431695 3.599831 3.369529 10.035434 3.470162 13 C 3.293632 4.409100 2.965391 10.001755 4.286427 14 C 4.606402 5.891172 2.475586 10.044272 5.723955 15 C 5.734115 6.925392 3.169171 10.357324 6.776802 16 C 4.710963 6.426965 1.304380 8.888125 5.982037 17 C 6.029215 8.036142 2.305425 7.756022 7.344983 18 C 5.241762 7.365720 1.377540 6.858431 6.547678 19 C 8.243814 10.390872 6.482208 1.162479 9.105169 20 C 5.630248 7.867187 2.461140 5.389748 6.854085 21 C 6.547443 8.799056 3.730690 4.829850 7.727844 22 C 7.270586 9.521338 4.875023 3.508335 8.343766 23 C 7.190359 9.401641 5.085704 2.591206 8.170479 24 C 6.363443 8.532995 4.248314 3.508903 7.345070 25 C 5.530805 7.726954 2.867741 4.831009 6.645710 26 C 4.018075 4.363503 4.421553 11.335315 4.647520 27 C 4.390322 4.473169 5.177615 11.501022 4.770030 28 C 5.474350 5.047073 6.526874 12.814194 5.615349 29 C 6.166019 5.501316 7.202011 13.905227 6.287940 30 C 5.907630 5.408160 6.683547 13.778273 6.194970 31 C 4.902432 4.858707 5.358714 12.559588 5.424191 32 H 2.100209 2.150289 6.356996 9.658096 1.081901 33 H 3.230214 2.148926 6.155772 12.279140 3.145715 34 H 3.253735 5.037937 1.905805 8.155855 4.394670 35 H 5.082963 6.123449 3.320573 10.941009 6.138305 36 H 6.899148 8.925828 3.349426 7.712848 8.199216 37 H 6.919639 9.125025 4.072026 5.633691 8.124392 38 H 8.103946 10.335562 5.833616 3.490935 9.145896 39 H 6.619704 8.676803 4.888205 3.492330 7.480731 40 H 5.115317 7.205797 2.520770 5.645355 6.206826 41 H 4.181896 4.544955 4.920266 10.692398 4.576218 42 H 7.113275 6.226658 8.275346 14.906664 7.112555 43 H 6.704514 6.077652 7.445161 14.691759 6.963786 44 H 3.259600 3.955546 4.080063 10.965159 4.116279 45 H 2.520738 4.186082 2.760407 9.208933 3.749351 46 H 5.634849 6.959442 2.985554 9.629293 6.662825 47 H 6.634150 7.914827 3.468625 10.540051 7.738669 48 H 6.076901 6.932243 4.175803 11.318454 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965564 2.518998 1.503243 2.479218 17 C 7.206966 4.782692 4.811618 3.912248 4.669267 18 C 6.669427 4.379724 4.263872 3.667461 4.342952 19 C 10.374497 8.959078 8.918727 8.913584 9.256458 20 C 7.386167 5.359544 5.275985 4.929740 5.473936 21 C 8.379404 6.405357 6.522825 6.142210 6.763189 22 C 9.258876 7.483818 7.588406 7.339769 7.878741 23 C 9.256723 7.670928 7.619978 7.537286 7.927645 24 C 8.367824 6.824725 6.587820 6.593384 6.867907 25 C 7.390186 5.626437 5.332668 5.231825 5.558177 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724038 3.582629 2.532698 3.619725 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653908 29 C 4.687412 5.081946 4.350881 5.121834 5.093092 30 C 4.351610 4.392888 3.848361 4.420315 4.634199 31 C 3.660612 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585497 4.860575 5.904337 34 H 4.397152 2.661771 1.921872 2.470082 3.062074 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125467 5.740519 5.870903 4.948537 5.668862 37 H 8.625171 6.561832 6.816832 6.309126 7.040320 38 H 10.098559 8.346832 8.551263 8.271036 8.857018 39 H 8.614960 7.279906 6.928032 7.069133 7.210628 40 H 6.837087 5.136353 4.614017 4.607221 4.787265 41 H 4.018563 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996913 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068702 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860724 6.240625 5.749206 10.281015 6.755769 27 C 4.868255 7.229968 6.544738 10.512122 7.359888 28 C 6.122595 8.522756 7.897413 11.846386 8.739472 29 C 6.573671 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214646 7.958924 12.719562 9.088157 31 C 4.527892 6.852970 6.606900 11.479949 7.760433 32 H 6.768166 7.946682 7.060854 8.904232 7.157142 33 H 5.721263 7.616375 7.214063 11.287730 8.079083 34 H 2.423306 4.170788 3.155574 7.093347 3.768570 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915193 10.609144 43 H 6.515046 8.776702 8.662096 13.614900 9.866103 44 H 3.376760 5.133195 5.001431 9.872522 6.121808 45 H 2.554184 3.920952 3.532046 8.118889 4.475630 46 H 2.763856 4.791717 4.182507 8.565523 5.078145 47 H 2.689339 4.480394 4.393030 9.430211 5.579033 48 H 3.434342 5.703696 5.399225 10.233802 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070156 9.021932 7.912588 6.702590 27 C 8.693269 9.599854 9.351822 8.128870 7.044982 28 C 10.076029 10.982758 10.710325 9.465543 8.406253 29 C 10.839039 11.845417 11.699223 10.509094 9.368454 30 C 10.323055 11.429457 11.446179 10.350721 9.120966 31 C 8.969707 10.100019 10.178247 9.135212 7.873586 32 H 7.940299 8.389100 8.111456 7.339820 6.831445 33 H 9.098722 10.063306 10.119540 9.214548 8.156732 34 H 5.101015 5.995353 5.840103 4.722203 3.528038 35 H 6.800798 8.069982 8.397424 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036026 8.656746 7.381725 6.399163 42 H 11.916327 12.911654 12.736542 11.525835 10.407195 43 H 11.054650 12.213254 12.312932 11.263322 10.000929 44 H 7.088636 8.245724 8.555084 7.776957 6.541109 45 H 5.419280 6.517959 6.812280 6.091293 4.901666 46 H 6.433228 7.420225 7.299539 6.144488 4.914643 47 H 6.774061 7.930416 8.086461 7.124117 5.812665 48 H 7.825986 8.928256 8.927681 7.816094 6.534627 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600290 6.417957 7.181069 7.194814 33 H 3.148148 3.671631 4.080232 4.070584 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294817 8.306223 9.593912 10.024530 9.210573 37 H 8.335448 9.139984 10.509781 11.159177 10.518737 38 H 10.049575 10.624845 12.009961 12.843244 12.381176 39 H 8.134060 8.165232 9.447504 10.583518 10.567209 40 H 5.881340 6.107118 7.445925 8.457188 8.301718 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651457 4.732493 5.438037 5.221050 47 H 4.004022 4.723062 5.635192 5.956284 5.402155 48 H 2.662843 3.187461 3.923780 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462109 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026038 4.972622 0.000000 35 H 2.829464 7.117590 4.766394 3.474561 0.000000 36 H 7.850880 8.751902 8.539380 5.213390 5.205143 37 H 9.141962 8.403496 9.278396 5.631073 6.814888 38 H 11.035672 9.149366 10.906103 7.019992 8.938923 39 H 9.429209 7.385990 9.487644 5.010164 8.078580 40 H 7.113759 6.459422 7.565871 2.740041 5.624280 41 H 3.368894 5.262460 4.235570 3.170676 4.520368 42 H 3.389605 7.960985 4.837558 6.929718 6.060491 43 H 2.135754 7.984214 4.096514 6.552613 4.572662 44 H 2.806491 5.154002 2.676844 3.641808 2.556950 45 H 4.104420 4.599068 3.786386 2.555047 3.024810 46 H 4.246074 7.405855 6.245120 2.639475 3.062180 47 H 4.424373 8.587221 6.821982 3.870945 2.512267 48 H 3.062522 7.870430 5.725284 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801668 10.082783 7.316152 5.416160 42 H 11.087534 12.242305 13.914786 11.558737 9.475770 43 H 9.723460 11.167144 13.133747 11.532025 9.223412 44 H 6.023858 7.103687 9.055070 8.290334 6.096542 45 H 4.826093 5.525910 7.338657 6.660637 4.587129 46 H 5.803123 6.868274 8.444909 6.372309 4.036972 47 H 5.371099 6.958219 8.858583 7.544100 5.157624 48 H 6.700429 8.105733 9.917364 8.081578 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772392 0.000000 46 H 3.490519 6.393200 6.056327 4.762127 4.404014 47 H 4.891511 6.870247 5.982050 4.903853 4.822663 48 H 3.550619 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593971997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000039 -0.000005 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3628 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3048 2475. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000014 0.000000603 0.000000174 2 9 0.000000330 0.000001066 0.000000629 3 9 -0.000000334 0.000000497 -0.000000052 4 8 -0.000000111 0.000000010 -0.000000191 5 7 0.000000687 -0.000000052 0.000000308 6 7 0.000000693 -0.000000545 0.000000335 7 7 0.000000813 -0.000000381 0.000000405 8 7 -0.000000226 0.000000012 -0.000000072 9 7 -0.000000366 -0.000002087 -0.000001045 10 6 0.000000818 -0.000000814 0.000000380 11 6 0.000000815 -0.000000027 0.000000645 12 6 0.000000457 0.000000087 0.000000375 13 6 0.000000063 0.000000393 0.000000139 14 6 -0.000000123 0.000000634 0.000000164 15 6 -0.000000545 0.000000762 -0.000000077 16 6 -0.000000199 0.000000404 -0.000000051 17 6 0.000000029 0.000000162 -0.000000051 18 6 -0.000000140 -0.000000200 0.000000038 19 6 -0.000000643 -0.000001579 -0.000001176 20 6 -0.000000237 -0.000000489 -0.000000365 21 6 -0.000000064 -0.000000738 -0.000000407 22 6 0.000000028 -0.000001149 -0.000000603 23 6 -0.000000312 -0.000001330 -0.000000690 24 6 -0.000000510 -0.000001161 -0.000000655 25 6 -0.000000351 -0.000000783 -0.000000484 26 6 0.000000032 0.000000556 0.000000226 27 6 -0.000000129 0.000000415 0.000000033 28 6 -0.000000160 0.000000599 0.000000168 29 6 -0.000000021 0.000001003 0.000000342 30 6 0.000000132 0.000001128 0.000000528 31 6 0.000000103 0.000000935 0.000000480 32 1 0.000000919 -0.000001020 0.000000246 33 1 0.000000859 0.000000223 0.000000736 34 1 -0.000000176 -0.000000150 -0.000000055 35 1 -0.000000007 0.000000888 0.000000331 36 1 -0.000000001 0.000000131 0.000000054 37 1 0.000000048 -0.000000532 -0.000000183 38 1 -0.000000058 -0.000001229 -0.000000560 39 1 -0.000000625 -0.000001293 -0.000000919 40 1 -0.000000494 -0.000000616 -0.000000605 41 1 -0.000000264 0.000000153 -0.000000137 42 1 -0.000000047 0.000001137 0.000000405 43 1 0.000000244 0.000001402 0.000000725 44 1 0.000000575 0.000000434 0.000000561 45 1 0.000000460 0.000000037 0.000000380 46 1 -0.000000687 0.000000539 -0.000000292 47 1 -0.000000690 0.000000975 -0.000000115 48 1 -0.000000572 0.000000990 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000048 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= -1.50D-11 DEPred=-1.45D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00291 0.00323 0.00410 0.00580 Eigenvalues --- 0.00808 0.00962 0.01145 0.01398 0.01635 Eigenvalues --- 0.01806 0.01921 0.02046 0.02078 0.02080 Eigenvalues --- 0.02139 0.02151 0.02179 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02234 0.02238 Eigenvalues --- 0.02246 0.02262 0.02273 0.02297 0.02422 Eigenvalues --- 0.02497 0.02520 0.03259 0.04650 0.04685 Eigenvalues --- 0.04957 0.05160 0.05473 0.05555 0.05595 Eigenvalues --- 0.05831 0.05972 0.06750 0.06909 0.07323 Eigenvalues --- 0.07442 0.08578 0.08612 0.09828 0.12748 Eigenvalues --- 0.15072 0.15588 0.15778 0.15838 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16083 0.16170 0.16821 0.18349 Eigenvalues --- 0.19019 0.19411 0.20834 0.22026 0.22191 Eigenvalues --- 0.22409 0.22944 0.23271 0.23419 0.23983 Eigenvalues --- 0.24345 0.24648 0.24780 0.24933 0.25013 Eigenvalues --- 0.25122 0.25288 0.25814 0.26112 0.27103 Eigenvalues --- 0.27777 0.29542 0.29814 0.30786 0.31480 Eigenvalues --- 0.32900 0.33695 0.34457 0.34508 0.34555 Eigenvalues --- 0.34664 0.34692 0.34820 0.35336 0.35419 Eigenvalues --- 0.35422 0.35467 0.35491 0.35496 0.35660 Eigenvalues --- 0.35809 0.35956 0.36001 0.36547 0.36997 Eigenvalues --- 0.40285 0.40405 0.40973 0.42122 0.42450 Eigenvalues --- 0.42999 0.44462 0.45508 0.46086 0.46762 Eigenvalues --- 0.46875 0.46959 0.47579 0.47772 0.48098 Eigenvalues --- 0.48404 0.49007 0.49401 0.51190 0.51980 Eigenvalues --- 0.52610 0.54087 0.54400 0.56554 0.59616 Eigenvalues --- 0.63177 0.68259 1.26453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.45973604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77790808D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82493 0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 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3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.032506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976627 6.695420 2 9 0 -1.994689 10.815156 2.800202 3 9 0 2.387080 9.360053 -0.035986 4 8 0 1.081035 8.426378 4.479689 5 7 0 1.111796 11.204132 5.090492 6 7 0 2.122535 10.931642 5.940624 7 7 0 2.691089 12.623271 4.552747 8 7 0 -0.489726 7.380858 6.490456 9 7 0 3.765534 4.212352 11.970362 10 6 0 3.042669 11.807432 5.578795 11 6 0 1.467782 12.209663 4.272004 12 6 0 -0.110351 10.433930 5.116219 13 6 0 -0.055247 9.193680 4.184281 14 6 0 -1.352902 8.342859 4.379057 15 6 0 -1.366155 7.118959 3.456165 16 6 0 -1.476038 7.894203 5.808492 17 6 0 -2.183963 7.277355 8.050531 18 6 0 -0.864695 7.031783 7.769190 19 6 0 2.980423 4.692417 11.260084 20 6 0 0.122872 6.437168 8.679378 21 6 0 -0.115370 6.360308 10.059256 22 6 0 0.815481 5.786661 10.908689 23 6 0 2.015173 5.282114 10.387267 24 6 0 2.268672 5.360108 9.011570 25 6 0 1.328037 5.933119 8.170861 26 6 0 0.069024 9.646631 2.734900 27 6 0 1.185425 9.289388 1.978351 28 6 0 1.299993 9.719856 0.665844 29 6 0 0.336212 10.505675 0.054440 30 6 0 -0.782279 10.869046 0.796885 31 6 0 -0.894948 10.438598 2.108467 32 1 0 4.000101 11.862398 6.079608 33 1 0 0.813040 12.606191 3.508466 34 1 0 0.897913 7.979760 5.329478 35 1 0 -2.211506 8.977332 4.142488 36 1 0 -2.733957 7.070005 8.957327 37 1 0 -1.029243 6.767012 10.479619 38 1 0 0.623772 5.734172 11.974939 39 1 0 3.197041 4.969446 8.608817 40 1 0 1.518876 5.987200 7.104926 41 1 0 1.958330 8.675357 2.423475 42 1 0 0.459794 10.823375 -0.974720 43 1 0 -1.569051 11.481937 0.371092 44 1 0 -0.941555 11.084399 4.839249 45 1 0 -0.251310 10.109632 6.148738 46 1 0 -0.485282 6.498875 3.638156 47 1 0 -2.260630 6.517193 3.635750 48 1 0 -1.365676 7.427307 2.407825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916348 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441385 3.879044 5.595333 2.844283 0.000000 6 N 5.931241 5.179513 6.185446 3.081460 1.348543 7 N 7.626787 5.319512 5.638926 4.495722 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375180 9 N 9.342803 12.683415 13.135881 9.004151 10.161690 10 C 7.211647 5.837822 6.159970 4.060489 2.081029 11 C 6.590641 4.012426 5.246348 3.808668 1.344522 12 C 4.083908 3.009982 5.825426 2.419677 1.444825 13 C 4.031217 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874926 2.437447 3.842884 15 C 3.712551 3.806207 5.595033 2.957311 5.049743 16 C 1.734623 4.225017 7.157536 2.930452 4.262399 17 C 1.713047 6.333863 9.519655 4.973065 5.919751 18 C 2.540638 6.346782 8.770157 4.068363 5.337644 19 C 8.183163 11.567596 12.236833 7.970187 9.162864 20 C 3.979676 7.629912 9.467178 4.744725 6.048308 21 C 4.695249 8.721891 10.824724 6.068904 7.046786 22 C 6.069246 9.946375 11.620024 6.954902 7.955389 23 C 6.759227 10.210636 11.198754 6.757106 7.996388 24 C 6.292589 9.301338 9.893020 5.599146 7.132029 25 C 4.977813 7.982404 8.956438 4.461177 6.108930 26 C 5.260877 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670760 29 C 7.835389 3.614981 2.350891 4.945814 5.143072 30 C 6.922488 2.342247 3.607710 4.796000 4.704770 31 C 5.602180 1.352672 4.066159 3.684594 3.674988 32 H 7.998996 6.912939 6.801768 4.784028 3.123134 33 H 6.771945 3.404818 5.057485 4.299527 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240284 35 H 2.843563 2.286119 6.225200 3.355306 4.111166 36 H 2.447720 7.244506 10.599482 6.036816 6.843482 37 H 4.419107 8.734587 11.356631 6.573121 7.301697 38 H 6.765909 10.809650 12.669592 7.977206 8.806489 39 H 7.118193 9.739938 9.729650 5.785979 7.456418 40 H 4.921998 7.361042 7.944969 3.610147 5.607142 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869088 4.502731 2.595567 5.990168 6.112027 43 H 7.364208 2.554670 4.507669 5.765411 5.434782 44 H 4.146790 2.310692 6.149886 3.359350 2.072127 45 H 3.494267 3.840551 6.765632 2.719229 2.043496 46 H 4.204411 4.648737 5.471391 2.622364 5.176812 47 H 3.462216 4.386496 6.569985 3.940044 5.954572 48 H 4.608841 3.468016 4.877592 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442329 6.430800 0.000000 9 N 9.176385 11.265834 7.627322 0.000000 10 C 1.320824 1.357194 5.736157 9.952884 0.000000 11 C 2.201438 1.321502 5.663102 11.335844 2.085608 12 C 2.431695 3.599831 3.369525 10.035428 3.470162 13 C 3.293628 4.409107 2.965390 10.001753 4.286427 14 C 4.606403 5.891176 2.475585 10.044271 5.723957 15 C 5.734112 6.925400 3.169171 10.357324 6.776804 16 C 4.710968 6.426968 1.304381 8.888124 5.982042 17 C 6.029216 8.036133 2.305425 7.756019 7.344982 18 C 5.241764 7.365720 1.377540 6.858429 6.547682 19 C 8.243819 10.390886 6.482207 1.162479 9.105182 20 C 5.630250 7.867191 2.461140 5.389746 6.854091 21 C 6.547400 8.799009 3.730684 4.829850 7.727801 22 C 7.270549 9.521299 4.875019 3.508335 8.343729 23 C 7.190363 9.401652 5.085704 2.591206 8.170491 24 C 6.363494 8.533058 4.248318 3.508902 7.345134 25 C 5.530860 7.727017 2.867747 4.831008 6.645775 26 C 4.018063 4.363505 4.421553 11.335314 4.647512 27 C 4.390305 4.473177 5.177617 11.501024 4.770021 28 C 5.474331 5.047076 6.526876 12.814196 5.615334 29 C 6.166000 5.501311 7.202011 13.905229 6.287924 30 C 5.907615 5.408150 6.683547 13.778272 6.194955 31 C 4.902420 4.858700 5.358713 12.559586 5.424179 32 H 2.100209 2.150289 6.357008 9.658117 1.081901 33 H 3.230214 2.148926 6.155775 12.279146 3.145715 34 H 3.253737 5.037954 1.905806 8.155854 4.394680 35 H 5.082964 6.123448 3.320573 10.941008 6.138305 36 H 6.899148 8.925817 3.349426 7.712843 8.199213 37 H 6.919561 9.124935 4.072015 5.633692 8.124308 38 H 8.103884 10.335492 5.833610 3.490935 9.145829 39 H 6.619788 8.676907 4.888212 3.492329 7.480836 40 H 5.115419 7.205910 2.520781 5.645355 6.206942 41 H 4.181880 4.544971 4.920268 10.692401 4.576213 42 H 7.113256 6.226651 8.275347 14.906666 7.112536 43 H 6.704500 6.077637 7.445160 14.691757 6.963769 44 H 3.259603 3.955542 4.080055 10.965149 4.116279 45 H 2.520744 4.186081 2.760402 9.208922 3.749354 46 H 5.634846 6.959456 2.985553 9.629293 6.662829 47 H 6.634149 7.914833 3.468626 10.540053 7.738671 48 H 6.076894 6.932249 4.175802 11.318453 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379862 1.552341 0.000000 14 C 4.787472 2.541637 1.563887 0.000000 15 C 5.883201 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965561 2.518997 1.503243 2.479218 17 C 7.206953 4.782679 4.811613 3.912248 4.669273 18 C 6.669423 4.379714 4.263869 3.667461 4.342954 19 C 10.374503 8.959070 8.918724 8.913583 9.256458 20 C 7.386165 5.359534 5.275982 4.929739 5.473938 21 C 8.379356 6.405314 6.522802 6.142203 6.763197 22 C 9.258835 7.483781 7.588386 7.339763 7.878748 23 C 9.256727 7.670920 7.619975 7.537285 7.927645 24 C 8.367874 6.824748 6.587837 6.593389 6.867900 25 C 7.390238 5.626465 5.332687 5.231831 5.558170 26 C 3.299749 2.514497 1.523586 2.534748 2.994844 27 C 3.724054 3.582629 2.532698 3.619725 3.661319 28 C 4.385394 4.722796 3.806959 4.766751 4.653912 29 C 4.687416 5.081946 4.350881 5.121835 5.093097 30 C 4.351607 4.392887 3.848361 4.420316 4.634203 31 C 3.660609 3.108405 2.562015 3.123687 3.613630 32 H 3.130601 4.456956 5.211542 6.628248 7.627540 33 H 1.081162 2.855913 3.585509 4.860579 5.904349 34 H 4.397167 2.661771 1.921872 2.470082 3.062072 35 H 4.899173 2.735814 2.167488 1.093491 2.153882 36 H 8.125450 5.740506 5.870899 4.948538 5.668868 37 H 8.625084 6.561761 6.816793 6.309113 7.040333 38 H 10.098491 8.346778 8.551234 8.271028 8.857029 39 H 8.615046 7.279950 6.928062 7.069142 7.210617 40 H 6.837185 5.136414 4.614059 4.607233 4.787248 41 H 4.018584 3.823989 2.724626 3.859936 3.813269 42 H 5.519596 6.129948 5.434746 6.172662 6.057188 43 H 4.996905 5.073692 4.697673 5.095519 5.347374 44 H 2.718988 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068716 4.220178 2.783012 2.168404 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862983 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607118 5.695955 0.000000 20 C 3.594642 2.534335 1.468774 4.227268 0.000000 21 C 4.719454 3.025728 2.501354 3.715882 1.402402 22 C 5.975349 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798541 24 C 5.541137 4.942204 3.762445 2.451166 2.423812 25 C 4.158061 3.762392 2.485251 3.716587 1.401812 26 C 3.860724 6.240622 5.749204 10.281014 6.755766 27 C 4.868256 7.229968 6.544738 10.512123 7.359888 28 C 6.122596 8.522755 7.897413 11.846387 8.739472 29 C 6.573672 8.983920 8.545612 12.897763 9.538754 30 C 5.869174 8.214643 7.958921 12.719560 9.088154 31 C 4.527891 6.852966 6.606897 11.479947 7.760430 32 H 6.768173 7.946685 7.060862 8.904252 7.157153 33 H 5.721261 7.616356 7.214055 11.287734 8.079078 34 H 2.423307 4.170787 3.155573 7.093346 3.768568 35 H 2.118879 4.261864 4.330361 9.796774 5.699572 36 H 3.489531 1.080632 2.215236 6.603768 2.939254 37 H 4.825931 2.737571 2.728297 4.581538 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183340 5.881610 4.632052 2.674488 3.407301 40 H 3.779803 4.033570 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746493 6.893092 42 H 7.638027 10.050814 9.622183 13.915195 10.609144 43 H 6.515044 8.776697 8.662092 13.614898 9.866099 44 H 3.376752 5.133176 5.001416 9.872511 6.121794 45 H 2.554183 3.920939 3.532034 8.118877 4.475617 46 H 2.763855 4.791722 4.182510 8.565523 5.078147 47 H 2.689340 4.480404 4.393036 9.430213 5.579039 48 H 3.434342 5.703702 5.399227 10.233801 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029952 9.070138 9.021930 7.912605 6.702609 27 C 8.693251 9.599838 9.351823 8.128889 7.045003 28 C 10.076011 10.982743 10.710326 9.465563 8.406274 29 C 10.839020 11.845401 11.699223 10.509113 9.368473 30 C 10.323034 11.429438 11.446177 10.350737 9.120984 31 C 8.969685 10.099999 10.178244 9.135227 7.873603 32 H 7.940258 8.389065 8.111474 7.339893 6.831517 33 H 9.098673 10.063264 10.119541 9.214593 8.156779 34 H 5.100997 5.995337 5.840102 4.722220 3.528060 35 H 6.800790 8.069975 8.397422 7.540839 6.166310 36 H 2.928296 4.248917 5.272145 5.287058 4.290785 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244079 9.036012 8.656749 7.381746 6.399186 42 H 11.916309 12.911638 12.736543 11.525854 10.407214 43 H 11.054628 12.213235 12.312929 11.263337 10.000945 44 H 7.088589 8.245684 8.555072 7.776974 6.541130 45 H 5.419231 6.517917 6.812268 6.091313 4.901691 46 H 6.433239 7.420234 7.299539 6.144479 4.914633 47 H 6.774082 7.930434 8.086464 7.124104 5.812650 48 H 7.825992 8.928261 8.927681 7.816089 6.534621 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616944 5.600276 6.417936 7.181046 7.194794 33 H 3.148167 3.671662 4.080264 4.070605 3.593798 34 H 3.193329 3.609411 4.993904 5.875524 5.631645 35 H 2.762260 4.039803 4.996901 5.053597 4.100529 36 H 7.294814 8.306222 9.593912 10.024529 9.210569 37 H 8.335411 9.139951 10.509748 11.159141 10.518699 38 H 10.049547 10.624819 12.009936 12.843217 12.381147 39 H 8.134092 8.165267 9.447539 10.583551 10.567240 40 H 5.881380 6.107160 7.445965 8.457226 8.301754 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929891 4.986182 4.051229 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321370 3.651463 4.732500 5.438045 5.221056 47 H 4.004023 4.723064 5.635195 5.956288 5.402157 48 H 2.662845 3.187462 3.923782 4.232163 3.844613 31 32 33 34 35 31 C 0.000000 32 H 6.462095 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026047 4.972640 0.000000 35 H 2.829463 7.117590 4.766390 3.474561 0.000000 36 H 7.850876 8.751905 8.539357 5.213389 5.205144 37 H 9.141923 8.403414 9.278307 5.631042 6.814872 38 H 11.035642 9.149299 10.906036 7.019969 8.938913 39 H 9.429239 7.386108 9.487724 5.010194 8.078590 40 H 7.113795 6.459545 7.565961 2.740092 5.624293 41 H 3.368894 5.262449 4.235605 3.170677 4.520368 42 H 3.389605 7.960959 4.837579 6.929719 6.060490 43 H 2.135754 7.984194 4.096513 6.552614 4.572660 44 H 2.806493 5.154002 2.676833 3.641806 2.556947 45 H 4.104422 4.599072 3.786381 2.555045 3.024815 46 H 4.246079 7.405858 6.245139 2.639473 3.062180 47 H 4.424375 8.587224 6.821990 3.870944 2.512266 48 H 3.062527 7.870425 5.725299 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305477 0.000000 38 H 4.707948 2.456664 0.000000 39 H 6.301631 4.959095 4.305496 0.000000 40 H 4.763449 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801637 10.082760 7.316189 5.416206 42 H 11.087533 12.242270 13.914759 11.558771 9.475807 43 H 9.723455 11.167105 13.133717 11.532055 9.223445 44 H 6.023839 7.103611 9.055012 8.290373 6.096594 45 H 4.826079 5.525832 7.338598 6.660677 4.587188 46 H 5.803129 6.868289 8.444922 6.372293 4.036948 47 H 5.371110 6.958251 8.858610 7.544077 5.157590 48 H 6.700435 8.105740 9.917372 8.081570 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477587 5.986163 4.529483 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490525 6.393207 6.056333 4.762126 4.404013 47 H 4.891514 6.870251 5.982053 4.903849 4.822665 48 H 3.550619 5.129058 4.541989 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593707644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000041 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 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3461 3386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3324 1964. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000005 0.000000549 0.000000342 2 9 0.000000334 0.000001050 0.000000626 3 9 -0.000000281 0.000000464 -0.000000078 4 8 -0.000000071 -0.000000052 -0.000000131 5 7 0.000000526 -0.000000240 0.000000531 6 7 0.000000571 -0.000000406 0.000000237 7 7 0.000001195 -0.000000417 0.000000581 8 7 -0.000000171 0.000000062 -0.000000315 9 7 -0.000000558 -0.000001978 -0.000001224 10 6 0.000000812 -0.000000686 0.000000249 11 6 0.000000726 -0.000000200 0.000000604 12 6 0.000000554 0.000000186 0.000000342 13 6 0.000000038 0.000000459 0.000000153 14 6 -0.000000209 0.000000457 0.000000089 15 6 -0.000000545 0.000000861 -0.000000076 16 6 -0.000000018 0.000000387 0.000000261 17 6 -0.000000236 0.000000234 0.000000043 18 6 -0.000000162 -0.000000049 -0.000000321 19 6 -0.000000176 -0.000001834 -0.000000750 20 6 -0.000000155 -0.000000575 -0.000000387 21 6 -0.000000146 -0.000000706 -0.000000270 22 6 -0.000000236 -0.000001115 -0.000000529 23 6 -0.000000325 -0.000001332 -0.000000735 24 6 -0.000000421 -0.000001085 -0.000000806 25 6 -0.000000394 -0.000000701 -0.000000678 26 6 0.000000028 0.000000531 0.000000228 27 6 -0.000000156 0.000000409 0.000000085 28 6 -0.000000260 0.000000683 0.000000124 29 6 0.000000010 0.000000956 0.000000350 30 6 0.000000138 0.000001115 0.000000570 31 6 0.000000131 0.000000936 0.000000462 32 1 0.000000872 -0.000001030 0.000000237 33 1 0.000000796 0.000000294 0.000000632 34 1 -0.000000146 -0.000000144 -0.000000092 35 1 -0.000000017 0.000000888 0.000000331 36 1 -0.000000051 0.000000122 0.000000023 37 1 0.000000037 -0.000000611 -0.000000190 38 1 -0.000000085 -0.000001282 -0.000000521 39 1 -0.000000551 -0.000001277 -0.000000936 40 1 -0.000000462 -0.000000574 -0.000000550 41 1 -0.000000262 0.000000143 -0.000000118 42 1 -0.000000056 0.000001137 0.000000411 43 1 0.000000243 0.000001405 0.000000712 44 1 0.000000593 0.000000441 0.000000620 45 1 0.000000473 0.000000032 0.000000313 46 1 -0.000000682 0.000000547 -0.000000287 47 1 -0.000000675 0.000000977 -0.000000120 48 1 -0.000000571 0.000000970 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000056 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= 7.28D-12 DEPred=-2.03D-11 R=-3.58D-01 Trust test=-3.58D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00301 0.00323 0.00415 0.00599 Eigenvalues --- 0.00801 0.00957 0.01132 0.01406 0.01635 Eigenvalues --- 0.01807 0.01921 0.02044 0.02078 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02235 0.02238 Eigenvalues --- 0.02246 0.02262 0.02273 0.02297 0.02419 Eigenvalues --- 0.02498 0.02518 0.03255 0.04647 0.04686 Eigenvalues --- 0.04917 0.05155 0.05474 0.05557 0.05593 Eigenvalues --- 0.05798 0.05954 0.06752 0.06904 0.07316 Eigenvalues --- 0.07448 0.08560 0.08612 0.09811 0.12758 Eigenvalues --- 0.15130 0.15590 0.15763 0.15823 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16083 0.16174 0.16845 0.18269 Eigenvalues --- 0.19007 0.19403 0.20850 0.22016 0.22075 Eigenvalues --- 0.22361 0.22943 0.23271 0.23413 0.23991 Eigenvalues --- 0.24333 0.24639 0.24780 0.24932 0.25013 Eigenvalues --- 0.25122 0.25294 0.25817 0.26080 0.27143 Eigenvalues --- 0.27791 0.29544 0.29829 0.30814 0.31482 Eigenvalues --- 0.32904 0.33705 0.34452 0.34508 0.34552 Eigenvalues --- 0.34632 0.34688 0.34819 0.35335 0.35419 Eigenvalues --- 0.35422 0.35465 0.35490 0.35496 0.35660 Eigenvalues --- 0.35805 0.35960 0.36007 0.36546 0.36993 Eigenvalues --- 0.40268 0.40404 0.41002 0.42126 0.42447 Eigenvalues --- 0.43004 0.44448 0.45513 0.45949 0.46738 Eigenvalues --- 0.46875 0.46960 0.47583 0.47764 0.48098 Eigenvalues --- 0.48413 0.49040 0.49360 0.51153 0.51916 Eigenvalues --- 0.52558 0.54072 0.54387 0.56572 0.59617 Eigenvalues --- 0.63270 0.68237 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.26994652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73924535D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84685 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 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 0.000237 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.766675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976632 6.695426 2 9 0 -1.994689 10.815163 2.800200 3 9 0 2.387066 9.360029 -0.035993 4 8 0 1.081030 8.426383 4.479691 5 7 0 1.111807 11.204132 5.090488 6 7 0 2.122532 10.931645 5.940638 7 7 0 2.691124 12.623239 4.552734 8 7 0 -0.489728 7.380871 6.490462 9 7 0 3.765542 4.212359 11.970359 10 6 0 3.042682 11.807416 5.578803 11 6 0 1.467816 12.209641 4.271985 12 6 0 -0.110348 10.433941 5.116214 13 6 0 -0.055250 9.193687 4.184282 14 6 0 -1.352907 8.342871 4.379064 15 6 0 -1.366168 7.118970 3.456173 16 6 0 -1.476040 7.894216 5.808500 17 6 0 -2.183966 7.277355 8.050535 18 6 0 -0.864697 7.031788 7.769194 19 6 0 2.980430 4.692423 11.260082 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115400 6.360242 10.059250 22 6 0 0.815452 5.786597 10.908681 23 6 0 2.015177 5.282119 10.387267 24 6 0 2.268705 5.360180 9.011579 25 6 0 1.328067 5.933188 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289380 1.978348 28 6 0 1.299982 9.719841 0.665839 29 6 0 0.336203 10.505661 0.054433 30 6 0 -0.782284 10.869040 0.796880 31 6 0 -0.894952 10.438598 2.108464 32 1 0 4.000109 11.862380 6.079626 33 1 0 0.813088 12.606162 3.508431 34 1 0 0.897909 7.979769 5.329481 35 1 0 -2.211510 8.977347 4.142498 36 1 0 -2.733962 7.070004 8.957329 37 1 0 -1.029301 6.766889 10.479609 38 1 0 0.623719 5.734054 11.974923 39 1 0 3.197099 4.969571 8.608831 40 1 0 1.518929 5.987320 7.104943 41 1 0 1.958320 8.675347 2.423473 42 1 0 0.459783 10.823356 -0.974728 43 1 0 -1.569055 11.481932 0.371086 44 1 0 -0.941546 11.084416 4.839241 45 1 0 -0.251311 10.109648 6.148734 46 1 0 -0.485295 6.498884 3.638162 47 1 0 -2.260643 6.517206 3.635764 48 1 0 -1.365693 7.427316 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441395 3.879051 5.595338 2.844276 0.000000 6 N 5.931240 5.179520 6.185472 3.081465 1.348543 7 N 7.626799 5.319527 5.638919 4.495702 2.190271 8 N 2.553702 5.260923 7.401867 2.757459 4.375176 9 N 9.342805 12.683419 13.135874 9.004150 10.161684 10 C 7.211649 5.837835 6.159989 4.060481 2.081029 11 C 6.590658 4.012439 5.246330 3.808646 1.344522 12 C 4.083921 3.009982 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874924 2.437448 3.842884 15 C 3.712544 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262398 17 C 1.713046 6.333871 9.519653 4.973067 5.919761 18 C 2.540638 6.346788 8.770155 4.068364 5.337648 19 C 8.183165 11.567600 12.236827 7.970187 9.162859 20 C 3.979676 7.629918 9.467176 4.744726 6.048310 21 C 4.695247 8.721918 10.824740 6.068926 7.046836 22 C 6.069245 9.946398 11.620038 6.954920 7.955430 23 C 6.759229 10.210641 11.198750 6.757106 7.996385 24 C 6.292593 9.301323 9.892996 5.599123 7.131980 25 C 4.977816 7.982387 8.956413 4.461150 6.108877 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670766 29 C 7.835391 3.614981 2.350891 4.945813 5.143080 30 C 6.922492 2.342247 3.607710 4.796000 4.704779 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998993 6.912952 6.801798 4.784024 3.123134 33 H 6.771971 3.404832 5.057443 4.299499 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734633 11.356664 6.573160 7.301787 38 H 6.765907 10.809685 12.669617 7.977235 8.806556 39 H 7.118197 9.739908 9.729607 5.785939 7.456334 40 H 4.922004 7.361005 7.944923 3.610088 5.607040 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364214 2.554670 4.507669 5.765411 5.434791 44 H 4.146812 2.310692 6.149884 3.359350 2.072128 45 H 3.494277 3.840547 6.765635 2.719231 2.043495 46 H 4.204405 4.648733 5.471382 2.622365 5.176808 47 H 3.462205 4.386495 6.569980 3.940045 5.954571 48 H 4.608834 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442320 6.430788 0.000000 9 N 9.176373 11.265808 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952860 0.000000 11 C 2.201438 1.321502 5.663095 11.335830 2.085608 12 C 2.431694 3.599831 3.369529 10.035433 3.470162 13 C 3.293633 4.409100 2.965391 10.001754 4.286427 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734116 6.925392 3.169172 10.357326 6.776802 16 C 4.710961 6.426964 1.304380 8.888125 5.982035 17 C 6.029215 8.036143 2.305425 7.756022 7.344983 18 C 5.241760 7.365719 1.377540 6.858431 6.547676 19 C 8.243807 10.390864 6.482208 1.162479 9.105160 20 C 5.630245 7.867183 2.461140 5.389748 6.854080 21 C 6.547445 8.799058 3.730690 4.829850 7.727845 22 C 7.270587 9.521338 4.875024 3.508335 8.343765 23 C 7.190353 9.401634 5.085705 2.591206 8.170471 24 C 6.363432 8.532981 4.248314 3.508902 7.345056 25 C 5.530794 7.726941 2.867741 4.831009 6.645696 26 C 4.018077 4.363503 4.421553 11.335314 4.647522 27 C 4.390326 4.473169 5.177615 11.501021 4.770033 28 C 5.474355 5.047074 6.526874 12.814192 5.615353 29 C 6.166023 5.501318 7.202010 13.905226 6.287945 30 C 5.907633 5.408163 6.683547 13.778272 6.194974 31 C 4.902434 4.858709 5.358713 12.559587 5.424193 32 H 2.100209 2.150289 6.356992 9.658084 1.081901 33 H 3.230214 2.148926 6.155770 12.279134 3.145715 34 H 3.253734 5.037934 1.905805 8.155854 4.394667 35 H 5.082962 6.123451 3.320573 10.941009 6.138306 36 H 6.899148 8.925830 3.349427 7.712849 8.199216 37 H 6.919646 9.125034 4.072027 5.633691 8.124399 38 H 8.103949 10.335566 5.833617 3.490935 9.145899 39 H 6.619688 8.676783 4.888205 3.492331 7.480711 40 H 5.115300 7.205778 2.520769 5.645355 6.206807 41 H 4.181900 4.544954 4.920265 10.692397 4.576221 42 H 7.113279 6.226661 8.275345 14.906663 7.112560 43 H 6.704516 6.077656 7.445161 14.691758 6.963790 44 H 3.259600 3.955547 4.080064 10.965158 4.116279 45 H 2.520737 4.186082 2.760407 9.208933 3.749351 46 H 5.634849 6.959440 2.985555 9.629295 6.662824 47 H 6.634149 7.914827 3.468625 10.540053 7.738668 48 H 6.076902 6.932243 4.175803 11.318455 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206969 4.782695 4.811618 3.912248 4.669266 18 C 6.669427 4.379725 4.263873 3.667461 4.342951 19 C 10.374491 8.959076 8.918726 8.913584 9.256459 20 C 7.386165 5.359545 5.275985 4.929740 5.473937 21 C 8.379408 6.405361 6.522828 6.142211 6.763188 22 C 9.258877 7.483822 7.588408 7.339769 7.878741 23 C 9.256719 7.670927 7.619977 7.537287 7.927646 24 C 8.367813 6.824721 6.587818 6.593384 6.867909 25 C 7.390176 5.626433 5.332665 5.231825 5.558179 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724036 3.582629 2.532698 3.619724 3.661315 28 C 4.385381 4.722797 3.806959 4.766750 4.653907 29 C 4.687413 5.081946 4.350881 5.121834 5.093091 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660613 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211544 6.628245 7.627540 33 H 1.081162 2.855914 3.585495 4.860575 5.904335 34 H 4.397148 2.661772 1.921872 2.470082 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668860 37 H 8.625180 6.561840 6.816837 6.309128 7.040319 38 H 10.098564 8.346837 8.551266 8.271037 8.857017 39 H 8.614944 7.279898 6.928027 7.069132 7.210631 40 H 6.837071 5.136344 4.614011 4.607220 4.787268 41 H 4.018559 3.823989 2.724626 3.859935 3.813266 42 H 5.519593 6.129949 5.434746 6.172661 6.057182 43 H 4.996915 5.073692 4.697673 5.095519 5.347370 44 H 2.718995 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501355 3.715882 1.402402 22 C 5.975353 4.403166 3.772238 2.451087 2.423364 23 C 6.322717 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942211 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281014 6.755768 27 C 4.868254 7.229968 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897412 11.846384 8.739471 29 C 6.573671 8.983922 8.545613 12.897761 9.538755 30 C 5.869175 8.214647 7.958924 12.719561 9.088157 31 C 4.527892 6.852972 6.606901 11.479949 7.760433 32 H 6.768164 7.946680 7.060850 8.904221 7.157136 33 H 5.721264 7.616379 7.214064 11.287725 8.079082 34 H 2.423306 4.170788 3.155574 7.093346 3.768570 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215238 6.603774 2.939257 37 H 4.825941 2.737559 2.728299 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183335 5.881618 4.632053 2.674489 3.407301 40 H 3.779797 4.033581 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746489 6.893089 42 H 7.638027 10.050816 9.622183 13.915192 10.609144 43 H 6.515046 8.776703 8.662096 13.614899 9.866103 44 H 3.376762 5.133199 5.001433 9.872521 6.121809 45 H 2.554185 3.920955 3.532047 8.118888 4.475631 46 H 2.763855 4.791716 4.182507 8.565525 5.078145 47 H 2.689339 4.480392 4.393030 9.430213 5.579034 48 H 3.434342 5.703695 5.399225 10.233804 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029975 9.070157 9.021931 7.912585 6.702587 27 C 8.693271 9.599855 9.351821 8.128866 7.044978 28 C 10.076030 10.982759 10.710324 9.465540 8.406250 29 C 10.839041 11.845419 11.699222 10.509091 9.368451 30 C 10.323057 11.429458 11.446179 10.350718 9.120963 31 C 8.969709 10.100020 10.178246 9.135209 7.873583 32 H 7.940299 8.389097 8.111446 7.339804 6.831430 33 H 9.098727 10.063308 10.119536 9.214538 8.156723 34 H 5.101017 5.995354 5.840102 4.722200 3.528034 35 H 6.800799 8.069982 8.397424 7.540833 6.166303 36 H 2.928286 4.248911 5.272151 5.287071 4.290798 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244096 9.036026 8.656745 7.381721 6.399159 42 H 11.916329 12.911656 12.736541 11.525833 10.407192 43 H 11.054653 12.213256 12.312931 11.263320 10.000926 44 H 7.088641 8.245729 8.555084 7.776953 6.541105 45 H 5.419285 6.517963 6.812280 6.091289 4.901662 46 H 6.433228 7.420225 7.299541 6.144491 4.914646 47 H 6.774060 7.930415 8.086462 7.124120 5.812669 48 H 7.825986 8.928257 8.927682 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616958 5.600295 6.417963 7.181075 7.194818 33 H 3.148145 3.671625 4.080227 4.070581 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294817 8.306223 9.593912 10.024531 9.210574 37 H 8.335452 9.139988 10.509784 11.159181 10.518741 38 H 10.049578 10.624847 12.009963 12.843247 12.381179 39 H 8.134056 8.165226 9.447499 10.583513 10.567204 40 H 5.881334 6.107111 7.445919 8.457183 8.301713 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651455 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402154 48 H 2.662842 3.187460 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462112 0.000000 33 H 3.094453 4.161893 0.000000 34 H 4.431156 5.026035 4.972619 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850881 8.751900 8.539385 5.213391 5.205143 37 H 9.141967 8.403502 9.278406 5.631077 6.814890 38 H 11.035675 9.149368 10.906109 7.019994 8.938924 39 H 9.429205 7.385968 9.487629 5.010160 8.078579 40 H 7.113754 6.459401 7.565857 2.740034 5.624279 41 H 3.368894 5.262464 4.235563 3.170675 4.520368 42 H 3.389605 7.960991 4.837555 6.929718 6.060491 43 H 2.135754 7.984219 4.096515 6.552613 4.572662 44 H 2.806491 5.154002 2.676846 3.641808 2.556952 45 H 4.104420 4.599067 3.786387 2.555048 3.024809 46 H 4.246074 7.405855 6.245116 2.639476 3.062180 47 H 4.424373 8.587221 6.821981 3.870945 2.512267 48 H 3.062522 7.870431 5.725282 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305447 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301647 4.959094 4.305496 0.000000 40 H 4.763468 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801671 10.082786 7.316146 5.416153 42 H 11.087535 12.242309 13.914789 11.558732 9.475765 43 H 9.723461 11.167148 13.133751 11.532021 9.223407 44 H 6.023862 7.103696 9.055076 8.290327 6.096535 45 H 4.826096 5.525919 7.338663 6.660630 4.587121 46 H 5.803122 6.868273 8.444908 6.372313 4.036977 47 H 5.371096 6.958216 8.858581 7.544105 5.157630 48 H 6.700428 8.105732 9.917364 8.081581 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762128 4.404014 47 H 4.891510 6.870246 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541982 4.412032 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594541832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000044 -0.000008 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2249 200. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000108 0.000000624 0.000000161 2 9 0.000000326 0.000001065 0.000000632 3 9 -0.000000324 0.000000498 -0.000000063 4 8 -0.000000113 0.000000019 -0.000000252 5 7 0.000000752 0.000000002 0.000000275 6 7 0.000000713 -0.000000542 0.000000402 7 7 0.000000757 -0.000000396 0.000000372 8 7 -0.000000354 0.000000050 -0.000000012 9 7 -0.000000430 -0.000002050 -0.000001105 10 6 0.000000805 -0.000000881 0.000000397 11 6 0.000000764 0.000000008 0.000000626 12 6 0.000000478 0.000000042 0.000000370 13 6 0.000000094 0.000000432 0.000000133 14 6 -0.000000136 0.000000613 0.000000149 15 6 -0.000000532 0.000000754 -0.000000071 16 6 -0.000000032 0.000000354 -0.000000033 17 6 0.000000075 0.000000180 -0.000000049 18 6 -0.000000081 -0.000000244 -0.000000011 19 6 -0.000000415 -0.000001720 -0.000000971 20 6 -0.000000243 -0.000000488 -0.000000328 21 6 -0.000000071 -0.000000727 -0.000000479 22 6 -0.000000029 -0.000001125 -0.000000598 23 6 -0.000000435 -0.000001258 -0.000000769 24 6 -0.000000523 -0.000001134 -0.000000766 25 6 -0.000000376 -0.000000771 -0.000000469 26 6 0.000000027 0.000000557 0.000000237 27 6 -0.000000114 0.000000417 0.000000021 28 6 -0.000000182 0.000000591 0.000000202 29 6 -0.000000019 0.000001011 0.000000330 30 6 0.000000136 0.000001128 0.000000520 31 6 0.000000104 0.000000933 0.000000480 32 1 0.000000930 -0.000001013 0.000000256 33 1 0.000000870 0.000000217 0.000000745 34 1 -0.000000208 -0.000000158 -0.000000001 35 1 -0.000000012 0.000000902 0.000000327 36 1 0.000000012 0.000000123 0.000000067 37 1 0.000000044 -0.000000540 -0.000000182 38 1 -0.000000050 -0.000001249 -0.000000538 39 1 -0.000000599 -0.000001299 -0.000000903 40 1 -0.000000493 -0.000000614 -0.000000592 41 1 -0.000000266 0.000000159 -0.000000143 42 1 -0.000000047 0.000001135 0.000000408 43 1 0.000000240 0.000001402 0.000000727 44 1 0.000000579 0.000000436 0.000000541 45 1 0.000000454 0.000000048 0.000000392 46 1 -0.000000695 0.000000545 -0.000000296 47 1 -0.000000699 0.000000969 -0.000000117 48 1 -0.000000574 0.000000995 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000599 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 0.000000046 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= -4.96D-11 DEPred=-2.77D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00294 0.00323 0.00411 0.00586 Eigenvalues --- 0.00806 0.00961 0.01141 0.01402 0.01636 Eigenvalues --- 0.01806 0.01922 0.02046 0.02078 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02235 0.02238 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02421 Eigenvalues --- 0.02498 0.02519 0.03259 0.04651 0.04686 Eigenvalues --- 0.04947 0.05158 0.05475 0.05556 0.05595 Eigenvalues --- 0.05825 0.05963 0.06752 0.06908 0.07323 Eigenvalues --- 0.07445 0.08578 0.08614 0.09824 0.12755 Eigenvalues --- 0.15093 0.15593 0.15773 0.15835 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16175 0.16826 0.18325 Eigenvalues --- 0.19030 0.19409 0.20857 0.22025 0.22161 Eigenvalues --- 0.22380 0.22949 0.23277 0.23424 0.23987 Eigenvalues --- 0.24341 0.24626 0.24779 0.24934 0.25014 Eigenvalues --- 0.25123 0.25290 0.25815 0.26110 0.27098 Eigenvalues --- 0.27785 0.29544 0.29820 0.30784 0.31480 Eigenvalues --- 0.32896 0.33692 0.34457 0.34508 0.34556 Eigenvalues --- 0.34653 0.34690 0.34820 0.35336 0.35419 Eigenvalues --- 0.35423 0.35464 0.35491 0.35496 0.35661 Eigenvalues --- 0.35808 0.35959 0.36004 0.36552 0.37002 Eigenvalues --- 0.40277 0.40411 0.41006 0.42128 0.42449 Eigenvalues --- 0.43000 0.44456 0.45510 0.46038 0.46743 Eigenvalues --- 0.46872 0.46958 0.47580 0.47772 0.48096 Eigenvalues --- 0.48392 0.49025 0.49404 0.51183 0.51948 Eigenvalues --- 0.52580 0.54078 0.54396 0.56553 0.59626 Eigenvalues --- 0.63237 0.68250 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.44913790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77978104D-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 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84685 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 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2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 0.00000 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3.13965 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13301 0.00000 0.00000 -0.00000 -0.00000 -3.13301 D99 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.323652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976629 6.695422 2 9 0 -1.994689 10.815157 2.800201 3 9 0 2.387076 9.360046 -0.035988 4 8 0 1.081034 8.426379 4.479690 5 7 0 1.111800 11.204132 5.090491 6 7 0 2.122535 10.931642 5.940627 7 7 0 2.691099 12.623261 4.552743 8 7 0 -0.489727 7.380862 6.490458 9 7 0 3.765535 4.212353 11.970362 10 6 0 3.042674 11.807427 5.578796 11 6 0 1.467792 12.209657 4.271999 12 6 0 -0.110350 10.433933 5.116217 13 6 0 -0.055248 9.193682 4.184281 14 6 0 -1.352903 8.342862 4.379059 15 6 0 -1.366159 7.118962 3.456167 16 6 0 -1.476038 7.894207 5.808495 17 6 0 -2.183964 7.277356 8.050533 18 6 0 -0.864695 7.031785 7.769192 19 6 0 2.980425 4.692418 11.260084 20 6 0 0.122872 6.437169 8.679379 21 6 0 -0.115379 6.360287 10.059255 22 6 0 0.815471 5.786641 10.908687 23 6 0 2.015174 5.282115 10.387267 24 6 0 2.268682 5.360130 9.011573 25 6 0 1.328046 5.933140 8.170865 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185423 9.289386 1.978350 28 6 0 1.299989 9.719851 0.665842 29 6 0 0.336209 10.505671 0.054437 30 6 0 -0.782281 10.869044 0.796883 31 6 0 -0.894950 10.438598 2.108466 32 1 0 4.000104 11.862392 6.079611 33 1 0 0.813053 12.606183 3.508457 34 1 0 0.897912 7.979763 5.329479 35 1 0 -2.211506 8.977337 4.142491 36 1 0 -2.733958 7.070006 8.957328 37 1 0 -1.029261 6.766973 10.479616 38 1 0 0.623755 5.734135 11.974934 39 1 0 3.197059 4.969484 8.608822 40 1 0 1.518893 5.987237 7.104931 41 1 0 1.958328 8.675355 2.423475 42 1 0 0.459790 10.823370 -0.974722 43 1 0 -1.569053 11.481935 0.371090 44 1 0 -0.941552 11.084404 4.839246 45 1 0 -0.251310 10.109637 6.148737 46 1 0 -0.485286 6.498878 3.638158 47 1 0 -2.260634 6.517197 3.635754 48 1 0 -1.365682 7.427310 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441388 3.879046 5.595334 2.844281 0.000000 6 N 5.931241 5.179515 6.185453 3.081462 1.348543 7 N 7.626791 5.319516 5.638923 4.495717 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375179 9 N 9.342804 12.683417 13.135880 9.004151 10.161689 10 C 7.211647 5.837826 6.159974 4.060486 2.081029 11 C 6.590646 4.012430 5.246343 3.808662 1.344522 12 C 4.083912 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333865 9.519655 4.973066 5.919753 18 C 2.540638 6.346784 8.770157 4.068363 5.337645 19 C 8.183164 11.567597 12.236832 7.970188 9.162863 20 C 3.979676 7.629914 9.467178 4.744726 6.048309 21 C 4.695248 8.721899 10.824729 6.068911 7.046802 22 C 6.069246 9.946382 11.620029 6.954908 7.955402 23 C 6.759228 10.210638 11.198754 6.757106 7.996388 24 C 6.292590 9.301333 9.893014 5.599139 7.132014 25 C 4.977814 7.982399 8.956432 4.461169 6.108914 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602182 1.352672 4.066159 3.684594 3.674991 32 H 7.998995 6.912943 6.801776 4.784026 3.123134 33 H 6.771952 3.404823 5.057474 4.299520 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225200 3.355306 4.111166 36 H 2.447720 7.244508 10.599482 6.036817 6.843485 37 H 4.419106 8.734601 11.356642 6.573133 7.301725 38 H 6.765909 10.809661 12.669601 7.977216 8.806510 39 H 7.118194 9.739929 9.729638 5.785967 7.456393 40 H 4.922000 7.361031 7.944956 3.610129 5.607111 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364209 2.554670 4.507669 5.765411 5.434785 44 H 4.146797 2.310692 6.149885 3.359350 2.072128 45 H 3.494270 3.840550 6.765633 2.719230 2.043495 46 H 4.204409 4.648735 5.471389 2.622364 5.176811 47 H 3.462213 4.386495 6.569985 3.940044 5.954572 48 H 4.608839 3.468014 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442326 6.430797 0.000000 9 N 9.176383 11.265828 7.627323 0.000000 10 C 1.320824 1.357194 5.736153 9.952878 0.000000 11 C 2.201438 1.321502 5.663100 11.335841 2.085608 12 C 2.431695 3.599831 3.369526 10.035430 3.470162 13 C 3.293629 4.409104 2.965390 10.001754 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723956 15 C 5.734113 6.925398 3.169171 10.357325 6.776803 16 C 4.710966 6.426967 1.304380 8.888124 5.982040 17 C 6.029215 8.036136 2.305425 7.756020 7.344982 18 C 5.241763 7.365720 1.377540 6.858430 6.547681 19 C 8.243816 10.390881 6.482207 1.162479 9.105177 20 C 5.630249 7.867189 2.461140 5.389747 6.854088 21 C 6.547414 8.799025 3.730686 4.829850 7.727815 22 C 7.270562 9.521312 4.875021 3.508335 8.343741 23 C 7.190361 9.401648 5.085704 2.591206 8.170486 24 C 6.363475 8.533035 4.248317 3.508902 7.345111 25 C 5.530840 7.726994 2.867745 4.831008 6.645751 26 C 4.018067 4.363504 4.421553 11.335315 4.647514 27 C 4.390311 4.473174 5.177616 11.501024 4.770024 28 C 5.474338 5.047075 6.526875 12.814196 5.615339 29 C 6.166007 5.501313 7.202011 13.905229 6.287929 30 C 5.907620 5.408154 6.683547 13.778273 6.194960 31 C 4.902424 4.858703 5.358713 12.559587 5.424183 32 H 2.100209 2.150289 6.357003 9.658109 1.081901 33 H 3.230214 2.148926 6.155774 12.279144 3.145715 34 H 3.253736 5.037948 1.905805 8.155855 4.394676 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899148 8.925820 3.349426 7.712844 8.199214 37 H 6.919588 9.124966 4.072019 5.633692 8.124337 38 H 8.103905 10.335516 5.833612 3.490935 9.145853 39 H 6.619758 8.676870 4.888210 3.492330 7.480798 40 H 5.115382 7.205870 2.520778 5.645355 6.206900 41 H 4.181885 4.544965 4.920268 10.692401 4.576214 42 H 7.113262 6.226654 8.275346 14.906666 7.112543 43 H 6.704505 6.077643 7.445160 14.691758 6.963776 44 H 3.259602 3.955543 4.080058 10.965153 4.116279 45 H 2.520742 4.186081 2.760403 9.208926 3.749353 46 H 5.634846 6.959451 2.985554 9.629294 6.662827 47 H 6.634149 7.914831 3.468626 10.540053 7.738670 48 H 6.076896 6.932247 4.175802 11.318454 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206957 4.782684 4.811615 3.912248 4.669271 18 C 6.669424 4.379717 4.263870 3.667461 4.342954 19 C 10.374501 8.959073 8.918726 8.913584 9.256459 20 C 7.386165 5.359537 5.275983 4.929740 5.473938 21 C 8.379373 6.405329 6.522810 6.142206 6.763195 22 C 9.258849 7.483794 7.588393 7.339765 7.878746 23 C 9.256726 7.670922 7.619976 7.537286 7.927646 24 C 8.367856 6.824740 6.587831 6.593387 6.867903 25 C 7.390220 5.626455 5.332681 5.231829 5.558173 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724049 3.582629 2.532698 3.619725 3.661319 28 C 4.385391 4.722796 3.806959 4.766751 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420316 4.634201 31 C 3.660611 3.108405 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211542 6.628247 7.627540 33 H 1.081162 2.855913 3.585506 4.860578 5.904345 34 H 4.397162 2.661771 1.921872 2.470082 3.062073 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125456 5.740511 5.870900 4.948538 5.668866 37 H 8.625114 6.561786 6.816807 6.309117 7.040328 38 H 10.098515 8.346796 8.551244 8.271031 8.857025 39 H 8.615016 7.279934 6.928052 7.069139 7.210622 40 H 6.837151 5.136392 4.614044 4.607229 4.787254 41 H 4.018577 3.823989 2.724626 3.859936 3.813269 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996908 5.073692 4.697673 5.095519 5.347373 44 H 2.718989 1.091202 2.188457 2.810166 4.221129 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068712 4.220178 2.783012 2.168404 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227268 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402402 22 C 5.975350 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203274 4.267236 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716587 1.401812 26 C 3.860724 6.240623 5.749205 10.281015 6.755767 27 C 4.868255 7.229968 6.544738 10.512123 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739472 29 C 6.573672 8.983921 8.545612 12.897763 9.538755 30 C 5.869174 8.214644 7.958922 12.719561 9.088155 31 C 4.527891 6.852967 6.606898 11.479948 7.760431 32 H 6.768171 7.946684 7.060859 8.904245 7.157148 33 H 5.721261 7.616362 7.214057 11.287732 8.079080 34 H 2.423306 4.170787 3.155573 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215237 6.603770 2.939255 37 H 4.825934 2.737567 2.728297 4.581538 2.162645 38 H 6.862945 5.066136 4.646251 2.673963 3.406732 39 H 6.183339 5.881612 4.632052 2.674488 3.407301 40 H 3.779801 4.033573 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746493 6.893092 42 H 7.638027 10.050815 9.622183 13.915195 10.609144 43 H 6.515045 8.776699 8.662094 13.614899 9.866101 44 H 3.376755 5.133183 5.001421 9.872515 6.121799 45 H 2.554183 3.920943 3.532038 8.118881 4.475621 46 H 2.763856 4.791721 4.182509 8.565524 5.078147 47 H 2.689340 4.480400 4.393034 9.430213 5.579037 48 H 3.434342 5.703700 5.399227 10.233802 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029959 9.070144 9.021931 7.912600 6.702602 27 C 8.693258 9.599844 9.351823 8.128883 7.044996 28 C 10.076018 10.982748 10.710326 9.465556 8.406267 29 C 10.839027 11.845407 11.699224 10.509107 9.368467 30 C 10.323041 11.429445 11.446178 10.350732 9.120978 31 C 8.969692 10.100006 10.178245 9.135222 7.873597 32 H 7.940272 8.389077 8.111467 7.339867 6.831491 33 H 9.098690 10.063278 10.119540 9.214577 8.156762 34 H 5.101003 5.995343 5.840103 4.722214 3.528052 35 H 6.800793 8.069977 8.397423 7.540837 6.166308 36 H 2.928292 4.248914 5.272146 5.287062 4.290788 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244085 9.036017 8.656749 7.381740 6.399179 42 H 11.916315 12.911644 12.736543 11.525848 10.407208 43 H 11.054636 12.213242 12.312930 11.263332 10.000939 44 H 7.088606 8.245698 8.555076 7.776968 6.541122 45 H 5.419248 6.517932 6.812272 6.091306 4.901682 46 H 6.433236 7.420232 7.299540 6.144483 4.914638 47 H 6.774075 7.930428 8.086463 7.124109 5.812656 48 H 7.825990 8.928260 8.927682 7.816091 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616948 5.600280 6.417943 7.181054 7.194801 33 H 3.148162 3.671653 4.080254 4.070600 3.593797 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335424 9.139963 10.509759 11.159154 10.518712 38 H 10.049557 10.624829 12.009945 12.843227 12.381157 39 H 8.134082 8.165255 9.447528 10.583540 10.567230 40 H 5.881366 6.107146 7.445952 8.457213 8.301742 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732498 5.438042 5.221054 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026043 4.972634 0.000000 35 H 2.829464 7.117590 4.766392 3.474561 0.000000 36 H 7.850877 8.751904 8.539365 5.213389 5.205144 37 H 9.141937 8.403443 9.278338 5.631053 6.814877 38 H 11.035652 9.149323 10.906059 7.019977 8.938916 39 H 9.429229 7.386066 9.487696 5.010184 8.078587 40 H 7.113783 6.459500 7.565930 2.740074 5.624289 41 H 3.368894 5.262452 4.235594 3.170677 4.520368 42 H 3.389605 7.960968 4.837573 6.929719 6.060490 43 H 2.135754 7.984201 4.096515 6.552614 4.572661 44 H 2.806492 5.154002 2.676836 3.641806 2.556948 45 H 4.104421 4.599071 3.786382 2.555045 3.024813 46 H 4.246077 7.405856 6.245133 2.639474 3.062180 47 H 4.424374 8.587223 6.821988 3.870945 2.512267 48 H 3.062525 7.870426 5.725295 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301636 4.959095 4.305496 0.000000 40 H 4.763455 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801648 10.082769 7.316177 5.416190 42 H 11.087533 12.242283 13.914769 11.558760 9.475795 43 H 9.723457 11.167118 13.133728 11.532045 9.223434 44 H 6.023846 7.103638 9.055032 8.290359 6.096575 45 H 4.826084 5.525859 7.338619 6.660663 4.587167 46 H 5.803127 6.868284 8.444918 6.372300 4.036958 47 H 5.371106 6.958240 8.858601 7.544086 5.157603 48 H 6.700433 8.105738 9.917370 8.081574 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986161 4.529482 0.000000 45 H 4.562592 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393204 6.056331 4.762126 4.404013 47 H 4.891513 6.870249 5.982051 4.903851 4.822664 48 H 3.550619 5.129056 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593625464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000031 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2361 1274. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000055 0.000000548 0.000000313 2 9 0.000000314 0.000001063 0.000000639 3 9 -0.000000310 0.000000474 -0.000000055 4 8 -0.000000073 -0.000000043 -0.000000108 5 7 0.000000486 -0.000000254 0.000000498 6 7 0.000000628 -0.000000462 0.000000237 7 7 0.000001129 -0.000000457 0.000000622 8 7 -0.000000105 0.000000015 -0.000000289 9 7 -0.000000495 -0.000002013 -0.000001165 10 6 0.000000837 -0.000000603 0.000000229 11 6 0.000000832 -0.000000123 0.000000579 12 6 0.000000471 0.000000205 0.000000364 13 6 0.000000019 0.000000368 0.000000165 14 6 -0.000000185 0.000000539 0.000000113 15 6 -0.000000551 0.000000837 -0.000000076 16 6 -0.000000141 0.000000439 0.000000121 17 6 -0.000000198 0.000000194 0.000000023 18 6 -0.000000202 -0.000000061 -0.000000144 19 6 -0.000000298 -0.000001769 -0.000000863 20 6 -0.000000171 -0.000000568 -0.000000372 21 6 -0.000000134 -0.000000710 -0.000000320 22 6 -0.000000237 -0.000001108 -0.000000518 23 6 -0.000000298 -0.000001342 -0.000000727 24 6 -0.000000403 -0.000001110 -0.000000801 25 6 -0.000000417 -0.000000700 -0.000000633 26 6 0.000000014 0.000000550 0.000000239 27 6 -0.000000145 0.000000409 0.000000068 28 6 -0.000000215 0.000000670 0.000000102 29 6 -0.000000009 0.000000961 0.000000370 30 6 0.000000146 0.000001119 0.000000546 31 6 0.000000142 0.000000931 0.000000453 32 1 0.000000859 -0.000001039 0.000000232 33 1 0.000000795 0.000000266 0.000000647 34 1 -0.000000129 -0.000000135 -0.000000131 35 1 -0.000000014 0.000000876 0.000000337 36 1 -0.000000030 0.000000131 0.000000007 37 1 0.000000057 -0.000000599 -0.000000186 38 1 -0.000000073 -0.000001270 -0.000000525 39 1 -0.000000563 -0.000001284 -0.000000931 40 1 -0.000000461 -0.000000583 -0.000000570 41 1 -0.000000255 0.000000136 -0.000000118 42 1 -0.000000054 0.000001137 0.000000413 43 1 0.000000246 0.000001403 0.000000720 44 1 0.000000584 0.000000441 0.000000611 45 1 0.000000470 0.000000020 0.000000332 46 1 -0.000000676 0.000000538 -0.000000285 47 1 -0.000000672 0.000000985 -0.000000115 48 1 -0.000000570 0.000000976 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000598 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 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 76 DE= 2.86D-11 DEPred=-1.32D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00299 0.00323 0.00414 0.00600 Eigenvalues --- 0.00802 0.00957 0.01133 0.01405 0.01636 Eigenvalues --- 0.01807 0.01922 0.02044 0.02078 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02235 0.02238 Eigenvalues --- 0.02246 0.02262 0.02273 0.02297 0.02419 Eigenvalues --- 0.02498 0.02519 0.03257 0.04649 0.04687 Eigenvalues --- 0.04920 0.05155 0.05476 0.05557 0.05594 Eigenvalues --- 0.05804 0.05954 0.06753 0.06905 0.07320 Eigenvalues --- 0.07449 0.08566 0.08613 0.09815 0.12760 Eigenvalues --- 0.15127 0.15595 0.15765 0.15826 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16177 0.16843 0.18270 Eigenvalues --- 0.19014 0.19405 0.20863 0.22017 0.22090 Eigenvalues --- 0.22358 0.22949 0.23269 0.23414 0.23992 Eigenvalues --- 0.24333 0.24632 0.24781 0.24935 0.25014 Eigenvalues --- 0.25124 0.25293 0.25817 0.26088 0.27120 Eigenvalues --- 0.27792 0.29547 0.29827 0.30803 0.31489 Eigenvalues --- 0.32906 0.33700 0.34453 0.34508 0.34552 Eigenvalues --- 0.34635 0.34688 0.34820 0.35336 0.35419 Eigenvalues --- 0.35423 0.35463 0.35490 0.35496 0.35662 Eigenvalues --- 0.35807 0.35961 0.36016 0.36555 0.36998 Eigenvalues --- 0.40267 0.40410 0.41026 0.42136 0.42448 Eigenvalues --- 0.43002 0.44461 0.45512 0.45965 0.46735 Eigenvalues --- 0.46868 0.46959 0.47582 0.47763 0.48096 Eigenvalues --- 0.48402 0.49046 0.49360 0.51167 0.51906 Eigenvalues --- 0.52548 0.54075 0.54382 0.56565 0.59614 Eigenvalues --- 0.63294 0.68235 1.26484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.67091648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75546955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 0.00000 0.00000 -0.82494 D7 -2.92424 0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 -0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D12 -3.10851 0.00000 0.00000 0.00000 0.00000 -3.10851 D13 0.04391 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56072 -0.00000 0.00000 -0.00001 -0.00001 -1.56073 D15 2.57690 -0.00000 0.00000 -0.00001 -0.00001 2.57689 D16 0.53678 -0.00000 0.00000 -0.00001 -0.00001 0.53676 D17 1.54088 -0.00000 0.00000 -0.00001 -0.00001 1.54087 D18 -0.60469 -0.00000 0.00000 -0.00001 -0.00001 -0.60470 D19 -2.64481 -0.00000 0.00000 -0.00001 -0.00001 -2.64482 D20 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13490 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 0.00255 -0.00000 0.00000 0.00000 0.00000 0.00255 D25 3.13283 0.00000 0.00000 -0.00000 -0.00000 3.13283 D26 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01364 0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14147 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0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.113154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976630 6.695425 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387067 9.360031 -0.035992 4 8 0 1.081030 8.426382 4.479690 5 7 0 1.111807 11.204131 5.090489 6 7 0 2.122533 10.931643 5.940636 7 7 0 2.691123 12.623240 4.552735 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765542 4.212361 11.970360 10 6 0 3.042683 11.807415 5.578802 11 6 0 1.467814 12.209642 4.271987 12 6 0 -0.110348 10.433940 5.116215 13 6 0 -0.055250 9.193686 4.184282 14 6 0 -1.352907 8.342870 4.379063 15 6 0 -1.366168 7.118969 3.456172 16 6 0 -1.476041 7.894215 5.808499 17 6 0 -2.183967 7.277354 8.050534 18 6 0 -0.864697 7.031787 7.769194 19 6 0 2.980430 4.692425 11.260083 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115399 6.360247 10.059251 22 6 0 0.815454 5.786601 10.908681 23 6 0 2.015177 5.282120 10.387267 24 6 0 2.268703 5.360177 9.011579 25 6 0 1.328065 5.933185 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289380 1.978348 28 6 0 1.299983 9.719842 0.665839 29 6 0 0.336204 10.505663 0.054434 30 6 0 -0.782284 10.869042 0.796880 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000110 11.862379 6.079623 33 1 0 0.813085 12.606164 3.508435 34 1 0 0.897909 7.979767 5.329481 35 1 0 -2.211509 8.977346 4.142497 36 1 0 -2.733963 7.070002 8.957328 37 1 0 -1.029298 6.766896 10.479609 38 1 0 0.623722 5.734062 11.974924 39 1 0 3.197096 4.969566 8.608830 40 1 0 1.518926 5.987313 7.104942 41 1 0 1.958320 8.675348 2.423473 42 1 0 0.459784 10.823358 -0.974727 43 1 0 -1.569055 11.481933 0.371087 44 1 0 -0.941546 11.084415 4.839242 45 1 0 -0.251311 10.109646 6.148735 46 1 0 -0.485295 6.498883 3.638160 47 1 0 -2.260643 6.517206 3.635762 48 1 0 -1.365693 7.427316 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879051 5.595337 2.844277 0.000000 6 N 5.931242 5.179520 6.185469 3.081465 1.348543 7 N 7.626800 5.319526 5.638919 4.495703 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683418 13.135875 9.004149 10.161682 10 C 7.211650 5.837834 6.159986 4.060481 2.081029 11 C 6.590658 4.012438 5.246331 3.808648 1.344522 12 C 4.083921 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874924 2.437448 3.842884 15 C 3.712544 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919761 18 C 2.540638 6.346788 8.770155 4.068364 5.337648 19 C 8.183165 11.567599 12.236827 7.970187 9.162857 20 C 3.979676 7.629917 9.467176 4.744726 6.048309 21 C 4.695247 8.721916 10.824739 6.068925 7.046832 22 C 6.069245 9.946396 11.620037 6.954919 7.955427 23 C 6.759229 10.210640 11.198750 6.757106 7.996383 24 C 6.292592 9.301323 9.892997 5.599124 7.131981 25 C 4.977816 7.982387 8.956415 4.461151 6.108878 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835391 3.614981 2.350891 4.945813 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998995 6.912951 6.801794 4.784024 3.123134 33 H 6.771970 3.404831 5.057447 4.299501 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734630 11.356662 6.573158 7.301781 38 H 6.765907 10.809682 12.669616 7.977233 8.806550 39 H 7.118196 9.739909 9.729609 5.785941 7.456337 40 H 4.922004 7.361007 7.944925 3.610091 5.607045 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364214 2.554670 4.507669 5.765411 5.434791 44 H 4.146812 2.310692 6.149883 3.359350 2.072128 45 H 3.494278 3.840548 6.765635 2.719232 2.043495 46 H 4.204404 4.648733 5.471383 2.622365 5.176808 47 H 3.462204 4.386494 6.569981 3.940045 5.954571 48 H 4.608834 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442320 6.430788 0.000000 9 N 9.176371 11.265807 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952858 0.000000 11 C 2.201438 1.321502 5.663094 11.335828 2.085608 12 C 2.431695 3.599831 3.369528 10.035431 3.470162 13 C 3.293633 4.409100 2.965390 10.001753 4.286427 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734115 6.925392 3.169173 10.357327 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029216 8.036143 2.305425 7.756022 7.344983 18 C 5.241760 7.365718 1.377540 6.858431 6.547676 19 C 8.243806 10.390863 6.482208 1.162479 9.105159 20 C 5.630244 7.867183 2.461140 5.389748 6.854080 21 C 6.547441 8.799054 3.730690 4.829850 7.727842 22 C 7.270583 9.521334 4.875024 3.508335 8.343762 23 C 7.190352 9.401633 5.085705 2.591206 8.170470 24 C 6.363433 8.532983 4.248314 3.508902 7.345058 25 C 5.530796 7.726944 2.867741 4.831009 6.645699 26 C 4.018076 4.363503 4.421553 11.335313 4.647521 27 C 4.390324 4.473169 5.177615 11.501021 4.770032 28 C 5.474353 5.047074 6.526874 12.814192 5.615351 29 C 6.166021 5.501317 7.202010 13.905226 6.287943 30 C 5.907631 5.408162 6.683547 13.778271 6.194972 31 C 4.902433 4.858708 5.358713 12.559587 5.424192 32 H 2.100209 2.150289 6.356992 9.658083 1.081901 33 H 3.230214 2.148926 6.155770 12.279133 3.145715 34 H 3.253734 5.037935 1.905805 8.155854 4.394667 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899149 8.925830 3.349426 7.712848 8.199217 37 H 6.919641 9.125027 4.072026 5.633691 8.124394 38 H 8.103944 10.335560 5.833616 3.490935 9.145894 39 H 6.619691 8.676788 4.888205 3.492330 7.480715 40 H 5.115305 7.205784 2.520770 5.645355 6.206812 41 H 4.181898 4.544954 4.920265 10.692397 4.576219 42 H 7.113277 6.226659 8.275345 14.906663 7.112557 43 H 6.704515 6.077654 7.445160 14.691757 6.963789 44 H 3.259600 3.955547 4.080063 10.965156 4.116279 45 H 2.520738 4.186082 2.760405 9.208930 3.749351 46 H 5.634849 6.959441 2.985556 9.629297 6.662824 47 H 6.634150 7.914827 3.468626 10.540054 7.738668 48 H 6.076902 6.932243 4.175804 11.318456 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669426 4.379724 4.263872 3.667461 4.342952 19 C 10.374490 8.959074 8.918726 8.913584 9.256460 20 C 7.386164 5.359543 5.275985 4.929740 5.473937 21 C 8.379404 6.405357 6.522826 6.142210 6.763189 22 C 9.258873 7.483818 7.588406 7.339769 7.878742 23 C 9.256717 7.670925 7.619977 7.537287 7.927647 24 C 8.367815 6.824721 6.587818 6.593384 6.867910 25 C 7.390178 5.626433 5.332666 5.231825 5.558180 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619724 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653907 29 C 4.687413 5.081946 4.350881 5.121834 5.093092 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660613 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860575 5.904336 34 H 4.397149 2.661771 1.921872 2.470083 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870904 4.948537 5.668861 37 H 8.625174 6.561835 6.816834 6.309127 7.040320 38 H 10.098558 8.346832 8.551264 8.271037 8.857018 39 H 8.614948 7.279899 6.928029 7.069133 7.210632 40 H 6.837077 5.136347 4.614013 4.607221 4.787268 41 H 4.018561 3.823989 2.724626 3.859935 3.813267 42 H 5.519594 6.129949 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732536 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281014 6.755768 27 C 4.868255 7.229969 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846384 8.739471 29 C 6.573672 8.983922 8.545613 12.897761 9.538755 30 C 5.869175 8.214647 7.958924 12.719560 9.088157 31 C 4.527892 6.852971 6.606901 11.479948 7.760433 32 H 6.768165 7.946681 7.060851 8.904220 7.157136 33 H 5.721264 7.616377 7.214063 11.287723 8.079081 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183335 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264779 9.746489 6.893090 42 H 7.638027 10.050816 9.622184 13.915192 10.609144 43 H 6.515046 8.776703 8.662096 13.614898 9.866103 44 H 3.376762 5.133198 5.001432 9.872519 6.121807 45 H 2.554185 3.920954 3.532046 8.118886 4.475629 46 H 2.763856 4.791716 4.182508 8.565527 5.078147 47 H 2.689339 4.480392 4.393031 9.430214 5.579035 48 H 3.434342 5.703696 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070156 9.021931 7.912586 6.702587 27 C 8.693269 9.599854 9.351821 8.128867 7.044980 28 C 10.076029 10.982758 10.710324 9.465541 8.406251 29 C 10.839040 11.845417 11.699222 10.509092 9.368452 30 C 10.323055 11.429457 11.446178 10.350719 9.120964 31 C 8.969707 10.100019 10.178246 9.135210 7.873584 32 H 7.940296 8.389094 8.111446 7.339806 6.831433 33 H 9.098723 10.063304 10.119534 9.214540 8.156725 34 H 5.101016 5.995353 5.840102 4.722200 3.528035 35 H 6.800798 8.069982 8.397423 7.540833 6.166303 36 H 2.928287 4.248912 5.272150 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244095 9.036026 8.656745 7.381723 6.399161 42 H 11.916327 12.911654 12.736541 11.525834 10.407193 43 H 11.054651 12.213254 12.312931 11.263320 10.000927 44 H 7.088637 8.245725 8.555082 7.776953 6.541105 45 H 5.419281 6.517959 6.812278 6.091289 4.901662 46 H 6.433230 7.420227 7.299542 6.144492 4.914647 47 H 6.774062 7.930417 8.086464 7.124121 5.812669 48 H 7.825987 8.928258 8.927683 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600292 6.417960 7.181072 7.194816 33 H 3.148147 3.671628 4.080230 4.070583 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294817 8.306223 9.593913 10.024531 9.210574 37 H 8.335450 9.139986 10.509782 11.159178 10.518738 38 H 10.049576 10.624845 12.009962 12.843245 12.381177 39 H 8.134057 8.165228 9.447501 10.583515 10.567206 40 H 5.881337 6.107114 7.445922 8.457185 8.301715 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402154 48 H 2.662843 3.187460 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026035 4.972620 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850881 8.751902 8.539384 5.213391 5.205143 37 H 9.141964 8.403497 9.278399 5.631075 6.814888 38 H 11.035672 9.149363 10.906103 7.019992 8.938923 39 H 9.429206 7.385972 9.487633 5.010161 8.078580 40 H 7.113757 6.459407 7.565862 2.740036 5.624280 41 H 3.368894 5.262462 4.235567 3.170676 4.520368 42 H 3.389605 7.960988 4.837557 6.929718 6.060491 43 H 2.135754 7.984217 4.096515 6.552614 4.572662 44 H 2.806491 5.154002 2.676844 3.641808 2.556951 45 H 4.104420 4.599068 3.786387 2.555047 3.024809 46 H 4.246074 7.405854 6.245118 2.639476 3.062180 47 H 4.424373 8.587221 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725283 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763467 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801669 10.082784 7.316149 5.416156 42 H 11.087535 12.242307 13.914787 11.558734 9.475767 43 H 9.723461 11.167145 13.133748 11.532023 9.223409 44 H 6.023862 7.103690 9.055071 8.290328 6.096537 45 H 4.826095 5.525913 7.338658 6.660631 4.587123 46 H 5.803123 6.868275 8.444910 6.372314 4.036977 47 H 5.371097 6.958218 8.858584 7.544105 5.157630 48 H 6.700428 8.105733 9.917365 8.081582 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529481 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762127 4.404014 47 H 4.891511 6.870246 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594743663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000026 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1635 132. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000088 0.000000633 0.000000170 2 9 0.000000327 0.000001060 0.000000638 3 9 -0.000000330 0.000000497 -0.000000053 4 8 -0.000000113 0.000000011 -0.000000188 5 7 0.000000702 0.000000026 0.000000243 6 7 0.000000767 -0.000000618 0.000000443 7 7 0.000000704 -0.000000452 0.000000424 8 7 -0.000000257 0.000000022 0.000000019 9 7 -0.000000468 -0.000002030 -0.000001138 10 6 0.000000825 -0.000000789 0.000000352 11 6 0.000000835 0.000000062 0.000000563 12 6 0.000000418 0.000000059 0.000000373 13 6 0.000000079 0.000000374 0.000000147 14 6 -0.000000123 0.000000618 0.000000145 15 6 -0.000000543 0.000000760 -0.000000083 16 6 -0.000000118 0.000000377 -0.000000024 17 6 0.000000083 0.000000171 -0.000000043 18 6 -0.000000082 -0.000000241 -0.000000022 19 6 -0.000000175 -0.000001861 -0.000000751 20 6 -0.000000243 -0.000000492 -0.000000356 21 6 -0.000000088 -0.000000697 -0.000000535 22 6 -0.000000234 -0.000001041 -0.000000513 23 6 -0.000000477 -0.000001233 -0.000000842 24 6 -0.000000479 -0.000001123 -0.000000957 25 6 -0.000000458 -0.000000733 -0.000000490 26 6 0.000000029 0.000000563 0.000000228 27 6 -0.000000118 0.000000420 0.000000024 28 6 -0.000000169 0.000000601 0.000000176 29 6 -0.000000022 0.000000999 0.000000341 30 6 0.000000140 0.000001128 0.000000515 31 6 0.000000108 0.000000933 0.000000489 32 1 0.000000919 -0.000001029 0.000000262 33 1 0.000000867 0.000000206 0.000000758 34 1 -0.000000202 -0.000000132 -0.000000066 35 1 -0.000000014 0.000000897 0.000000325 36 1 -0.000000005 0.000000132 0.000000057 37 1 0.000000068 -0.000000544 -0.000000172 38 1 -0.000000029 -0.000001248 -0.000000501 39 1 -0.000000573 -0.000001331 -0.000000900 40 1 -0.000000484 -0.000000633 -0.000000569 41 1 -0.000000267 0.000000158 -0.000000139 42 1 -0.000000048 0.000001138 0.000000406 43 1 0.000000240 0.000001403 0.000000727 44 1 0.000000586 0.000000435 0.000000556 45 1 0.000000462 0.000000034 0.000000391 46 1 -0.000000690 0.000000542 -0.000000292 47 1 -0.000000691 0.000000976 -0.000000114 48 1 -0.000000572 0.000000990 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000600 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 0.000000056 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= 3.68D-11 DEPred=-1.11D-11 R=-3.31D+00 Trust test=-3.31D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00291 0.00323 0.00409 0.00581 Eigenvalues --- 0.00808 0.00963 0.01146 0.01403 0.01636 Eigenvalues --- 0.01806 0.01922 0.02046 0.02078 0.02080 Eigenvalues --- 0.02139 0.02151 0.02179 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02235 0.02238 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02422 Eigenvalues --- 0.02497 0.02520 0.03260 0.04653 0.04687 Eigenvalues --- 0.04961 0.05159 0.05475 0.05555 0.05595 Eigenvalues --- 0.05834 0.05977 0.06752 0.06911 0.07333 Eigenvalues --- 0.07444 0.08580 0.08614 0.09834 0.12753 Eigenvalues --- 0.15077 0.15590 0.15782 0.15841 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16017 0.16084 0.16176 0.16826 0.18357 Eigenvalues --- 0.19033 0.19406 0.20846 0.22027 0.22190 Eigenvalues --- 0.22397 0.22950 0.23278 0.23430 0.23986 Eigenvalues --- 0.24341 0.24624 0.24779 0.24936 0.25014 Eigenvalues --- 0.25125 0.25288 0.25815 0.26125 0.27073 Eigenvalues --- 0.27783 0.29545 0.29815 0.30775 0.31481 Eigenvalues --- 0.32901 0.33687 0.34457 0.34508 0.34555 Eigenvalues --- 0.34662 0.34693 0.34820 0.35336 0.35419 Eigenvalues --- 0.35425 0.35462 0.35491 0.35495 0.35662 Eigenvalues --- 0.35811 0.35960 0.36012 0.36563 0.37010 Eigenvalues --- 0.40275 0.40409 0.41094 0.42162 0.42445 Eigenvalues --- 0.42999 0.44467 0.45513 0.45987 0.46729 Eigenvalues --- 0.46869 0.46957 0.47578 0.47764 0.48094 Eigenvalues --- 0.48381 0.49035 0.49384 0.51196 0.51923 Eigenvalues --- 0.52599 0.54081 0.54399 0.56552 0.59619 Eigenvalues --- 0.63242 0.68260 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-6.08820629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77840930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.639584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976632 6.695421 2 9 0 -1.994689 10.815153 2.800200 3 9 0 2.387082 9.360054 -0.035985 4 8 0 1.081036 8.426380 4.479690 5 7 0 1.111795 11.204135 5.090490 6 7 0 2.122534 10.931645 5.940622 7 7 0 2.691084 12.623276 4.552746 8 7 0 -0.489725 7.380858 6.490456 9 7 0 3.765531 4.212343 11.970362 10 6 0 3.042667 11.807437 5.578794 11 6 0 1.467779 12.209666 4.272003 12 6 0 -0.110352 10.433931 5.116218 13 6 0 -0.055246 9.193680 4.184281 14 6 0 -1.352900 8.342859 4.379057 15 6 0 -1.366153 7.118958 3.456166 16 6 0 -1.476037 7.894204 5.808493 17 6 0 -2.183961 7.277359 8.050533 18 6 0 -0.864694 7.031784 7.769191 19 6 0 2.980421 4.692410 11.260084 20 6 0 0.122873 6.437167 8.679379 21 6 0 -0.115368 6.360310 10.059257 22 6 0 0.815482 5.786662 10.908690 23 6 0 2.015171 5.282110 10.387267 24 6 0 2.268669 5.360101 9.011569 25 6 0 1.328035 5.933114 8.170861 26 6 0 0.069025 9.646631 2.734900 27 6 0 1.185427 9.289389 1.978351 28 6 0 1.299994 9.719856 0.665845 29 6 0 0.336213 10.505674 0.054439 30 6 0 -0.782279 10.869044 0.796884 31 6 0 -0.894948 10.438596 2.108466 32 1 0 4.000099 11.862405 6.079606 33 1 0 0.813035 12.606194 3.508466 34 1 0 0.897914 7.979761 5.329479 35 1 0 -2.211505 8.977331 4.142488 36 1 0 -2.733955 7.070011 8.957330 37 1 0 -1.029239 6.767018 10.479620 38 1 0 0.623774 5.734175 11.974940 39 1 0 3.197037 4.969435 8.608815 40 1 0 1.518872 5.987192 7.104925 41 1 0 1.958332 8.675359 2.423476 42 1 0 0.459794 10.823374 -0.974720 43 1 0 -1.569051 11.481933 0.371090 44 1 0 -0.941557 11.084399 4.839248 45 1 0 -0.251310 10.109633 6.148738 46 1 0 -0.485279 6.498874 3.638158 47 1 0 -2.260628 6.517192 3.635751 48 1 0 -1.365674 7.427305 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916346 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634434 4.241110 4.792581 0.000000 5 N 5.441382 3.879043 5.595332 2.844283 0.000000 6 N 5.931239 5.179512 6.185444 3.081460 1.348543 7 N 7.626784 5.319511 5.638927 4.495724 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375182 9 N 9.342804 12.683418 13.135883 9.004153 10.161698 10 C 7.211644 5.837822 6.159969 4.060489 2.081029 11 C 6.590638 4.012425 5.246349 3.808669 1.344522 12 C 4.083905 3.009983 5.825426 2.419677 1.444825 13 C 4.031216 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712553 3.806207 5.595034 2.957311 5.049744 16 C 1.734623 4.225017 7.157536 2.930452 4.262398 17 C 1.713047 6.333862 9.519655 4.973065 5.919749 18 C 2.540638 6.346782 8.770157 4.068363 5.337645 19 C 8.183164 11.567599 12.236835 7.970190 9.162871 20 C 3.979676 7.629913 9.467179 4.744726 6.048311 21 C 4.695249 8.721891 10.824723 6.068904 7.046787 22 C 6.069246 9.946375 11.620024 6.954902 7.955392 23 C 6.759227 10.210638 11.198756 6.757108 7.996394 24 C 6.292589 9.301340 9.893022 5.599148 7.132037 25 C 4.977812 7.982406 8.956440 4.461180 6.108937 26 C 5.260876 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654734 28 C 7.588176 4.075548 1.343050 4.033168 4.670759 29 C 7.835388 3.614981 2.350891 4.945814 5.143072 30 C 6.922487 2.342247 3.607710 4.796000 4.704770 31 C 5.602179 1.352672 4.066159 3.684594 3.674988 32 H 7.998993 6.912938 6.801767 4.784028 3.123134 33 H 6.771941 3.404817 5.057488 4.299529 2.134907 34 H 4.096820 4.775338 5.736814 0.977314 3.240285 35 H 2.843562 2.286118 6.225200 3.355306 4.111166 36 H 2.447720 7.244504 10.599482 6.036816 6.843480 37 H 4.419107 8.734585 11.356630 6.573119 7.301695 38 H 6.765910 10.809650 12.669592 7.977206 8.806490 39 H 7.118193 9.739941 9.729653 5.785983 7.456429 40 H 4.921997 7.361044 7.944972 3.610151 5.607151 41 H 6.555293 4.510767 2.588742 2.249368 3.771511 42 H 8.869087 4.502731 2.595567 5.990168 6.112026 43 H 7.364207 2.554670 4.507669 5.765411 5.434781 44 H 4.146787 2.310692 6.149886 3.359350 2.072127 45 H 3.494264 3.840551 6.765632 2.719229 2.043496 46 H 4.204413 4.648737 5.471393 2.622364 5.176813 47 H 3.462219 4.386496 6.569986 3.940044 5.954572 48 H 4.608843 3.468016 4.877593 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442331 6.430803 0.000000 9 N 9.176395 11.265845 7.627323 0.000000 10 C 1.320824 1.357194 5.736160 9.952896 0.000000 11 C 2.201438 1.321502 5.663104 11.335853 2.085608 12 C 2.431695 3.599831 3.369527 10.035433 3.470162 13 C 3.293628 4.409107 2.965391 10.001756 4.286427 14 C 4.606403 5.891176 2.475585 10.044272 5.723957 15 C 5.734112 6.925401 3.169170 10.357322 6.776804 16 C 4.710968 6.426968 1.304380 8.888125 5.982043 17 C 6.029215 8.036132 2.305425 7.756019 7.344981 18 C 5.241766 7.365722 1.377540 6.858430 6.547684 19 C 8.243828 10.390896 6.482208 1.162479 9.105193 20 C 5.630254 7.867194 2.461140 5.389747 6.854095 21 C 6.547401 8.799010 3.730684 4.829851 7.727802 22 C 7.270552 9.521302 4.875019 3.508336 8.343733 23 C 7.190370 9.401660 5.085704 2.591206 8.170499 24 C 6.363504 8.533068 4.248318 3.508903 7.345146 25 C 5.530869 7.727026 2.867747 4.831009 6.645785 26 C 4.018062 4.363505 4.421554 11.335317 4.647512 27 C 4.390304 4.473178 5.177617 11.501026 4.770020 28 C 5.474330 5.047077 6.526876 12.814198 5.615334 29 C 6.165999 5.501311 7.202011 13.905231 6.287923 30 C 5.907614 5.408150 6.683547 13.778275 6.194954 31 C 4.902419 4.858700 5.358713 12.559589 5.424178 32 H 2.100209 2.150289 6.357011 9.658130 1.081901 33 H 3.230214 2.148926 6.155777 12.279155 3.145715 34 H 3.253738 5.037957 1.905806 8.155857 4.394682 35 H 5.082964 6.123447 3.320573 10.941009 6.138305 36 H 6.899147 8.925814 3.349426 7.712843 8.199212 37 H 6.919559 9.124933 4.072014 5.633693 8.124306 38 H 8.103886 10.335494 5.833610 3.490935 9.145832 39 H 6.619801 8.676922 4.888212 3.492330 7.480852 40 H 5.115430 7.205921 2.520781 5.645356 6.206954 41 H 4.181878 4.544972 4.920269 10.692404 4.576213 42 H 7.113254 6.226652 8.275347 14.906669 7.112535 43 H 6.704499 6.077637 7.445160 14.691760 6.963769 44 H 3.259603 3.955541 4.080056 10.965154 4.116279 45 H 2.520744 4.186081 2.760404 9.208928 3.749354 46 H 5.634846 6.959458 2.985551 9.629290 6.662830 47 H 6.634149 7.914834 3.468624 10.540050 7.738672 48 H 6.076894 6.932249 4.175801 11.318451 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379863 1.552341 0.000000 14 C 4.787472 2.541636 1.563887 0.000000 15 C 5.883202 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965561 2.518997 1.503243 2.479218 17 C 7.206951 4.782678 4.811613 3.912248 4.669273 18 C 6.669424 4.379714 4.263869 3.667461 4.342954 19 C 10.374512 8.959075 8.918727 8.913584 9.256456 20 C 7.386168 5.359536 5.275983 4.929739 5.473937 21 C 8.379357 6.405314 6.522802 6.142203 6.763197 22 C 9.258838 7.483783 7.588387 7.339763 7.878747 23 C 9.256734 7.670923 7.619977 7.537286 7.927643 24 C 8.367883 6.824753 6.587839 6.593389 6.867897 25 C 7.390246 5.626469 5.332690 5.231831 5.558167 26 C 3.299750 2.514497 1.523586 2.534748 2.994844 27 C 3.724055 3.582629 2.532698 3.619726 3.661320 28 C 4.385395 4.722796 3.806959 4.766751 4.653912 29 C 4.687417 5.081946 4.350881 5.121835 5.093097 30 C 4.351607 4.392887 3.848361 4.420316 4.634203 31 C 3.660609 3.108405 2.562015 3.123687 3.613630 32 H 3.130601 4.456956 5.211542 6.628248 7.627541 33 H 1.081162 2.855912 3.585510 4.860579 5.904350 34 H 4.397169 2.661772 1.921872 2.470082 3.062071 35 H 4.899173 2.735814 2.167488 1.093491 2.153882 36 H 8.125448 5.740504 5.870898 4.948538 5.668869 37 H 8.625081 6.561759 6.816791 6.309112 7.040333 38 H 10.098493 8.346778 8.551234 8.271028 8.857028 39 H 8.615058 7.279957 6.928066 7.069142 7.210614 40 H 6.837195 5.136420 4.614063 4.607233 4.787244 41 H 4.018585 3.823989 2.724627 3.859937 3.813270 42 H 5.519597 6.129948 5.434746 6.172662 6.057188 43 H 4.996905 5.073692 4.697673 5.095519 5.347374 44 H 2.718987 1.091202 2.188457 2.810164 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068718 4.220178 2.783012 2.168404 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862984 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534334 1.468774 4.227269 0.000000 21 C 4.719454 3.025728 2.501354 3.715883 1.402402 22 C 5.975349 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428728 2.798541 24 C 5.541137 4.942204 3.762445 2.451167 2.423812 25 C 4.158061 3.762391 2.485251 3.716588 1.401812 26 C 3.860724 6.240621 5.749204 10.281016 6.755767 27 C 4.868256 7.229968 6.544738 10.512125 7.359888 28 C 6.122596 8.522755 7.897413 11.846390 8.739473 29 C 6.573672 8.983920 8.545612 12.897765 9.538755 30 C 5.869174 8.214642 7.958921 12.719563 9.088155 31 C 4.527890 6.852965 6.606897 11.479950 7.760430 32 H 6.768174 7.946685 7.060864 8.904264 7.157158 33 H 5.721260 7.616353 7.214055 11.287741 8.079081 34 H 2.423306 4.170786 3.155573 7.093348 3.768569 35 H 2.118879 4.261863 4.330361 9.796776 5.699572 36 H 3.489531 1.080632 2.215236 6.603768 2.939254 37 H 4.825930 2.737571 2.728297 4.581539 2.162645 38 H 6.862944 5.066139 4.646251 2.673963 3.406732 39 H 6.183340 5.881609 4.632052 2.674489 3.407301 40 H 3.779803 4.033569 2.685853 4.591071 2.151789 41 H 4.885021 7.125782 6.264781 9.746495 6.893092 42 H 7.638027 10.050814 9.622183 13.915197 10.609145 43 H 6.515044 8.776697 8.662092 13.614900 9.866100 44 H 3.376751 5.133174 5.001416 9.872516 6.121795 45 H 2.554182 3.920937 3.532034 8.118882 4.475619 46 H 2.763855 4.791723 4.182508 8.565520 5.078145 47 H 2.689341 4.480405 4.393035 9.430210 5.579037 48 H 3.434342 5.703702 5.399227 10.233800 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029951 9.070138 9.021932 7.912608 6.702611 27 C 8.693251 9.599839 9.351825 8.128891 7.045005 28 C 10.076011 10.982743 10.710328 9.465565 8.406276 29 C 10.839020 11.845401 11.699225 10.509115 9.368475 30 C 10.323033 11.429439 11.446179 10.350739 9.120985 31 C 8.969684 10.100000 10.178246 9.135229 7.873605 32 H 7.940260 8.389070 8.111484 7.339906 6.831528 33 H 9.098673 10.063266 10.119547 9.214601 8.156785 34 H 5.100997 5.995338 5.840104 4.722222 3.528062 35 H 6.800790 8.069975 8.397423 7.540840 6.166311 36 H 2.928296 4.248916 5.272145 5.287058 4.290784 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244078 9.036012 8.656750 7.381748 6.399188 42 H 11.916308 12.911639 12.736544 11.525856 10.407216 43 H 11.054628 12.213235 12.312931 11.263339 10.000946 44 H 7.088589 8.245685 8.555075 7.776979 6.541134 45 H 5.419231 6.517919 6.812272 6.091318 4.901696 46 H 6.433237 7.420232 7.299537 6.144475 4.914629 47 H 6.774082 7.930432 8.086461 7.124100 5.812647 48 H 7.825991 8.928260 8.927679 7.816086 6.534619 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616944 5.600275 6.417935 7.181045 7.194793 33 H 3.148169 3.671664 4.080266 4.070607 3.593799 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100529 36 H 7.294813 8.306222 9.593912 10.024528 9.210568 37 H 8.335409 9.139949 10.509746 11.159140 10.518697 38 H 10.049547 10.624819 12.009936 12.843217 12.381147 39 H 8.134096 8.165270 9.447542 10.583554 10.567243 40 H 5.881383 6.107163 7.445968 8.457228 8.301756 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929891 4.986182 4.051229 45 H 3.459953 4.486551 5.711443 6.135349 5.431480 46 H 3.321370 3.651464 4.732502 5.438045 5.221057 47 H 4.004023 4.723065 5.635196 5.956288 5.402157 48 H 2.662845 3.187463 3.923783 4.232163 3.844614 31 32 33 34 35 31 C 0.000000 32 H 6.462094 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026049 4.972642 0.000000 35 H 2.829463 7.117590 4.766390 3.474561 0.000000 36 H 7.850875 8.751903 8.539354 5.213388 5.205144 37 H 9.141922 8.403412 9.278305 5.631041 6.814872 38 H 11.035642 9.149302 10.906037 7.019969 8.938913 39 H 9.429242 7.386125 9.487735 5.010198 8.078591 40 H 7.113798 6.459558 7.565970 2.740097 5.624293 41 H 3.368894 5.262448 4.235607 3.170677 4.520368 42 H 3.389605 7.960958 4.837581 6.929719 6.060490 43 H 2.135754 7.984193 4.096514 6.552613 4.572660 44 H 2.806493 5.154002 2.676832 3.641806 2.556947 45 H 4.104422 4.599072 3.786381 2.555045 3.024816 46 H 4.246080 7.405859 6.245141 2.639472 3.062180 47 H 4.424375 8.587224 6.821990 3.870943 2.512266 48 H 3.062527 7.870425 5.725300 3.736989 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305478 0.000000 38 H 4.707948 2.456664 0.000000 39 H 6.301630 4.959095 4.305497 0.000000 40 H 4.763448 4.299950 4.958050 2.472601 0.000000 41 H 8.202800 8.801636 10.082760 7.316193 5.416209 42 H 11.087533 12.242269 13.914759 11.558774 9.475809 43 H 9.723454 11.167103 13.133717 11.532058 9.223447 44 H 6.023836 7.103609 9.055013 8.290379 6.096599 45 H 4.826077 5.525830 7.338599 6.660684 4.587195 46 H 5.803130 6.868289 8.444921 6.372289 4.036943 47 H 5.371112 6.958252 8.858609 7.544072 5.157585 48 H 6.700436 8.105740 9.917371 8.081567 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477587 5.986163 4.529483 0.000000 45 H 4.562590 7.194355 6.082833 1.772392 0.000000 46 H 3.490526 6.393208 6.056333 4.762125 4.404013 47 H 4.891515 6.870251 5.982052 4.903849 4.822665 48 H 3.550619 5.129058 4.541989 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592140271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000038 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2578. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2578. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3423 634. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000515 0.000000355 2 9 0.000000353 0.000001044 0.000000614 3 9 -0.000000279 0.000000462 -0.000000078 4 8 -0.000000052 -0.000000047 -0.000000165 5 7 0.000000519 -0.000000264 0.000000568 6 7 0.000000523 -0.000000369 0.000000205 7 7 0.000001246 -0.000000380 0.000000558 8 7 -0.000000110 0.000000020 -0.000000333 9 7 -0.000000485 -0.000002020 -0.000001159 10 6 0.000000797 -0.000000704 0.000000245 11 6 0.000000716 -0.000000253 0.000000648 12 6 0.000000598 0.000000203 0.000000321 13 6 0.000000027 0.000000488 0.000000149 14 6 -0.000000211 0.000000431 0.000000091 15 6 -0.000000551 0.000000876 -0.000000061 16 6 -0.000000175 0.000000455 0.000000190 17 6 -0.000000226 0.000000236 -0.000000005 18 6 -0.000000208 -0.000000040 -0.000000191 19 6 -0.000000449 -0.000001666 -0.000000999 20 6 -0.000000157 -0.000000564 -0.000000410 21 6 -0.000000095 -0.000000739 -0.000000246 22 6 -0.000000085 -0.000001180 -0.000000573 23 6 -0.000000297 -0.000001348 -0.000000707 24 6 -0.000000427 -0.000001111 -0.000000631 25 6 -0.000000365 -0.000000723 -0.000000617 26 6 0.000000023 0.000000529 0.000000234 27 6 -0.000000140 0.000000396 0.000000081 28 6 -0.000000266 0.000000689 0.000000112 29 6 0.000000016 0.000000956 0.000000356 30 6 0.000000134 0.000001112 0.000000591 31 6 0.000000087 0.000000959 0.000000442 32 1 0.000000885 -0.000001027 0.000000238 33 1 0.000000793 0.000000305 0.000000630 34 1 -0.000000131 -0.000000179 -0.000000044 35 1 -0.000000009 0.000000889 0.000000338 36 1 -0.000000051 0.000000121 0.000000014 37 1 0.000000027 -0.000000610 -0.000000184 38 1 -0.000000086 -0.000001276 -0.000000562 39 1 -0.000000586 -0.000001256 -0.000000929 40 1 -0.000000453 -0.000000572 -0.000000581 41 1 -0.000000266 0.000000137 -0.000000113 42 1 -0.000000056 0.000001137 0.000000410 43 1 0.000000249 0.000001403 0.000000712 44 1 0.000000584 0.000000439 0.000000629 45 1 0.000000470 0.000000035 0.000000310 46 1 -0.000000671 0.000000543 -0.000000286 47 1 -0.000000674 0.000000975 -0.000000122 48 1 -0.000000570 0.000000975 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000061 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= -1.41D-11 DEPred=-2.64D-11 R= 5.34D-01 Trust test= 5.34D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00301 0.00323 0.00414 0.00603 Eigenvalues --- 0.00801 0.00957 0.01132 0.01410 0.01635 Eigenvalues --- 0.01807 0.01922 0.02044 0.02078 0.02080 Eigenvalues --- 0.02139 0.02150 0.02178 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02235 0.02239 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02419 Eigenvalues --- 0.02498 0.02519 0.03256 0.04648 0.04688 Eigenvalues --- 0.04918 0.05153 0.05476 0.05557 0.05593 Eigenvalues --- 0.05799 0.05956 0.06754 0.06904 0.07324 Eigenvalues --- 0.07451 0.08560 0.08614 0.09814 0.12763 Eigenvalues --- 0.15140 0.15591 0.15767 0.15829 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16083 0.16179 0.16852 0.18268 Eigenvalues --- 0.19010 0.19400 0.20850 0.22014 0.22073 Eigenvalues --- 0.22359 0.22947 0.23268 0.23417 0.23995 Eigenvalues --- 0.24325 0.24628 0.24782 0.24936 0.25014 Eigenvalues --- 0.25125 0.25293 0.25818 0.26092 0.27118 Eigenvalues --- 0.27795 0.29548 0.29829 0.30803 0.31490 Eigenvalues --- 0.32904 0.33698 0.34452 0.34507 0.34550 Eigenvalues --- 0.34632 0.34687 0.34819 0.35335 0.35419 Eigenvalues --- 0.35424 0.35465 0.35490 0.35496 0.35662 Eigenvalues --- 0.35808 0.35963 0.36019 0.36561 0.37004 Eigenvalues --- 0.40264 0.40409 0.41061 0.42158 0.42447 Eigenvalues --- 0.43000 0.44457 0.45513 0.45940 0.46733 Eigenvalues --- 0.46862 0.46961 0.47585 0.47761 0.48094 Eigenvalues --- 0.48387 0.49052 0.49341 0.51148 0.51866 Eigenvalues --- 0.52539 0.54068 0.54378 0.56571 0.59613 Eigenvalues --- 0.63318 0.68240 1.26501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-7.48607783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73894588D-03 Quartic linear search produced a step of -0.32527. Iteration 1 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 -0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 -0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 -0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 -0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 -0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 -0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 -0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 -0.00000 0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 -0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 0.00000 -0.00000 2.06531 R28 2.06499 0.00000 -0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 -0.00000 0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 0.00000 2.77558 R32 2.69990 -0.00000 -0.00000 0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 -0.00000 0.00000 2.64904 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05040 0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 -0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 -0.00000 0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 -0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 -0.00000 0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 -0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 -0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 -0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 -0.00000 0.00000 1.89869 A17 1.85928 0.00000 -0.00000 0.00000 -0.00000 1.85928 A18 1.92935 0.00000 0.00000 -0.00000 0.00000 1.92935 A19 1.91255 0.00000 -0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 -0.00000 0.00000 0.00000 3.14054 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 0.000014 0.000004 NO Predicted change in Energy=-1.497129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976617 6.695418 2 9 0 -1.994688 10.815160 2.800203 3 9 0 2.387076 9.360046 -0.035987 4 8 0 1.081033 8.426378 4.479690 5 7 0 1.111801 11.204131 5.090492 6 7 0 2.122538 10.931638 5.940626 7 7 0 2.691101 12.623259 4.552743 8 7 0 -0.489727 7.380864 6.490458 9 7 0 3.765539 4.212363 11.970364 10 6 0 3.042677 11.807422 5.578794 11 6 0 1.467793 12.209657 4.272001 12 6 0 -0.110349 10.433933 5.116219 13 6 0 -0.055248 9.193682 4.184282 14 6 0 -1.352904 8.342863 4.379059 15 6 0 -1.366161 7.118964 3.456166 16 6 0 -1.476040 7.894206 5.808494 17 6 0 -2.183968 7.277344 8.050528 18 6 0 -0.864697 7.031781 7.769190 19 6 0 2.980427 4.692426 11.260085 20 6 0 0.122871 6.437168 8.679378 21 6 0 -0.115378 6.360293 10.059254 22 6 0 0.815474 5.786649 10.908687 23 6 0 2.015175 5.282120 10.387268 24 6 0 2.268681 5.360129 9.011573 25 6 0 1.328044 5.933136 8.170863 26 6 0 0.069023 9.646632 2.734900 27 6 0 1.185423 9.289386 1.978351 28 6 0 1.299989 9.719852 0.665844 29 6 0 0.336210 10.505673 0.054439 30 6 0 -0.782280 10.869047 0.796885 31 6 0 -0.894949 10.438599 2.108468 32 1 0 4.000108 11.862386 6.079607 33 1 0 0.813053 12.606186 3.508462 34 1 0 0.897911 7.979762 5.329480 35 1 0 -2.211507 8.977338 4.142492 36 1 0 -2.733963 7.069987 8.957322 37 1 0 -1.029258 6.766983 10.479615 38 1 0 0.623759 5.734148 11.974935 39 1 0 3.197057 4.969481 8.608821 40 1 0 1.518889 5.987229 7.104930 41 1 0 1.958326 8.675353 2.423475 42 1 0 0.459791 10.823372 -0.974721 43 1 0 -1.569051 11.481938 0.371092 44 1 0 -0.941551 11.084404 4.839249 45 1 0 -0.251308 10.109636 6.148738 46 1 0 -0.485288 6.498879 3.638156 47 1 0 -2.260636 6.517199 3.635751 48 1 0 -1.365682 7.427313 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879046 5.595334 2.844282 0.000000 6 N 5.931251 5.179514 6.185449 3.081460 1.348543 7 N 7.626800 5.319515 5.638922 4.495717 2.190271 8 N 2.553702 5.260920 7.401868 2.757458 4.375176 9 N 9.342804 12.683414 13.135877 9.004149 10.161682 10 C 7.211657 5.837825 6.159970 4.060485 2.081029 11 C 6.590654 4.012429 5.246344 3.808664 1.344522 12 C 4.083920 3.009983 5.825426 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712545 3.806205 5.595030 2.957311 5.049743 16 C 1.734623 4.225019 7.157535 2.930452 4.262400 17 C 1.713046 6.333868 9.519655 4.973067 5.919761 18 C 2.540638 6.346784 8.770156 4.068363 5.337647 19 C 8.183164 11.567595 12.236830 7.970186 9.162857 20 C 3.979676 7.629913 9.467176 4.744724 6.048307 21 C 4.695248 8.721896 10.824726 6.068908 7.046796 22 C 6.069246 9.946379 11.620026 6.954905 7.955396 23 C 6.759228 10.210636 11.198752 6.757104 7.996382 24 C 6.292590 9.301333 9.893013 5.599139 7.132013 25 C 4.977813 7.982399 8.956431 4.461169 6.108914 26 C 5.260880 2.372472 3.623992 2.357430 3.010316 27 C 6.418402 3.621675 2.346598 2.648089 3.654735 28 C 7.588177 4.075548 1.343050 4.033167 4.670761 29 C 7.835391 3.614981 2.350891 4.945814 5.143074 30 C 6.922492 2.342247 3.607710 4.796000 4.704772 31 C 5.602185 1.352672 4.066159 3.684594 3.674990 32 H 7.999005 6.912941 6.801770 4.784024 3.123134 33 H 6.771960 3.404822 5.057479 4.299522 2.134907 34 H 4.096823 4.775338 5.736814 0.977314 3.240281 35 H 2.843565 2.286119 6.225200 3.355306 4.111166 36 H 2.447720 7.244512 10.599482 6.036818 6.843495 37 H 4.419106 8.734596 11.356637 6.573129 7.301717 38 H 6.765909 10.809656 12.669597 7.977212 8.806501 39 H 7.118193 9.739930 9.729638 5.785968 7.456393 40 H 4.921999 7.361033 7.944957 3.610132 5.607116 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869090 4.502731 2.595567 5.990168 6.112029 43 H 7.364213 2.554670 4.507669 5.765411 5.434784 44 H 4.146805 2.310692 6.149885 3.359350 2.072127 45 H 3.494280 3.840550 6.765633 2.719230 2.043495 46 H 4.204404 4.648735 5.471387 2.622363 5.176810 47 H 3.462207 4.386495 6.569982 3.940044 5.954572 48 H 4.608836 3.468013 4.877589 3.358149 5.253472 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442324 6.430795 0.000000 9 N 9.176375 11.265820 7.627323 0.000000 10 C 1.320824 1.357194 5.736151 9.952870 0.000000 11 C 2.201438 1.321502 5.663098 11.335834 2.085608 12 C 2.431695 3.599831 3.369524 10.035424 3.470162 13 C 3.293628 4.409104 2.965388 10.001751 4.286425 14 C 4.606402 5.891175 2.475585 10.044272 5.723955 15 C 5.734112 6.925397 3.169173 10.357328 6.776801 16 C 4.710967 6.426968 1.304380 8.888125 5.982042 17 C 6.029224 8.036144 2.305425 7.756020 7.344991 18 C 5.241765 7.365722 1.377540 6.858430 6.547683 19 C 8.243810 10.390874 6.482207 1.162479 9.105170 20 C 5.630248 7.867188 2.461140 5.389747 6.854088 21 C 6.547409 8.799019 3.730685 4.829851 7.727810 22 C 7.270555 9.521305 4.875020 3.508336 8.343734 23 C 7.190355 9.401642 5.085704 2.591206 8.170480 24 C 6.363473 8.533034 4.248318 3.508902 7.345109 25 C 5.530841 7.726996 2.867746 4.831009 6.645752 26 C 4.018064 4.363503 4.421552 11.335312 4.647512 27 C 4.390307 4.473173 5.177615 11.501021 4.770020 28 C 5.474334 5.047074 6.526874 12.814193 5.615335 29 C 6.166004 5.501311 7.202010 13.905226 6.287926 30 C 5.907618 5.408152 6.683546 13.778270 6.194957 31 C 4.902422 4.858701 5.358712 12.559584 5.424181 32 H 2.100209 2.150289 6.357001 9.658100 1.081901 33 H 3.230214 2.148926 6.155772 12.279138 3.145715 34 H 3.253734 5.037948 1.905804 8.155852 4.394674 35 H 5.082964 6.123448 3.320573 10.941008 6.138305 36 H 6.899160 8.925832 3.349426 7.712844 8.199226 37 H 6.919581 9.124958 4.072016 5.633693 8.124330 38 H 8.103896 10.335507 5.833611 3.490935 9.145843 39 H 6.619757 8.676871 4.888211 3.492330 7.480798 40 H 5.115387 7.205876 2.520780 5.645355 6.206905 41 H 4.181881 4.544964 4.920266 10.692398 4.576211 42 H 7.113259 6.226652 8.275345 14.906663 7.112539 43 H 6.704503 6.077641 7.445159 14.691755 6.963773 44 H 3.259602 3.955543 4.080055 10.965147 4.116279 45 H 2.520743 4.186082 2.760401 9.208920 3.749354 46 H 5.634844 6.959451 2.985556 9.629297 6.662825 47 H 6.634149 7.914831 3.468629 10.540058 7.738669 48 H 6.076894 6.932245 4.175804 11.318456 6.976677 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379860 1.552341 0.000000 14 C 4.787472 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965564 2.518998 1.503243 2.479218 17 C 7.206964 4.782690 4.811617 3.912248 4.669268 18 C 6.669425 4.379718 4.263870 3.667461 4.342954 19 C 10.374495 8.959068 8.918723 8.913584 9.256461 20 C 7.386164 5.359536 5.275982 4.929739 5.473939 21 C 8.379366 6.405323 6.522807 6.142204 6.763196 22 C 9.258842 7.483788 7.588389 7.339764 7.878748 23 C 9.256721 7.670918 7.619974 7.537286 7.927648 24 C 8.367855 6.824738 6.587830 6.593388 6.867905 25 C 7.390221 5.626455 5.332681 5.231830 5.558174 26 C 3.299747 2.514497 1.523586 2.534748 2.994842 27 C 3.724050 3.582629 2.532698 3.619725 3.661317 28 C 4.385391 4.722796 3.806959 4.766751 4.653909 29 C 4.687416 5.081946 4.350881 5.121835 5.093094 30 C 4.351608 4.392888 3.848361 4.420315 4.634200 31 C 3.660610 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211540 6.628246 7.627538 33 H 1.081162 2.855913 3.585507 4.860579 5.904346 34 H 4.397162 2.661771 1.921872 2.470083 3.062074 35 H 4.899174 2.735814 2.167488 1.093491 2.153882 36 H 8.125465 5.740518 5.870903 4.948538 5.668862 37 H 8.625105 6.561778 6.816801 6.309115 7.040329 38 H 10.098505 8.346789 8.551240 8.271030 8.857027 39 H 8.615017 7.279934 6.928052 7.069140 7.210624 40 H 6.837156 5.136396 4.614047 4.607231 4.787255 41 H 4.018578 3.823988 2.724626 3.859936 3.813268 42 H 5.519596 6.129948 5.434746 6.172661 6.057185 43 H 4.996908 5.073692 4.697673 5.095519 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175759 46 H 6.068712 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862980 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719455 3.025727 2.501354 3.715883 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798542 24 C 5.541137 4.942205 3.762445 2.451167 2.423812 25 C 4.158061 3.762393 2.485251 3.716588 1.401812 26 C 3.860724 6.240624 5.749204 10.281012 6.755766 27 C 4.868255 7.229969 6.544738 10.512121 7.359886 28 C 6.122595 8.522756 7.897412 11.846385 8.739471 29 C 6.573672 8.983922 8.545612 12.897761 9.538753 30 C 5.869174 8.214646 7.958922 12.719559 9.088154 31 C 4.527891 6.852970 6.606898 11.479946 7.760430 32 H 6.768172 7.946694 7.060861 8.904236 7.157148 33 H 5.721263 7.616368 7.214058 11.287727 8.079078 34 H 2.423307 4.170788 3.155573 7.093344 3.768567 35 H 2.118879 4.261865 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215237 6.603770 2.939254 37 H 4.825932 2.737569 2.728297 4.581539 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183340 5.881611 4.632053 2.674488 3.407301 40 H 3.779802 4.033571 2.685854 4.591071 2.151789 41 H 4.885020 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622183 13.915192 10.609143 43 H 6.515045 8.776701 8.662093 13.614896 9.866100 44 H 3.376756 5.133189 5.001421 9.872509 6.121796 45 H 2.554185 3.920951 3.532039 8.118876 4.475619 46 H 2.763855 4.791717 4.182508 8.565527 5.078148 47 H 2.689340 4.480397 4.393035 9.430218 5.579039 48 H 3.434342 5.703698 5.399227 10.233805 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029956 9.070141 9.021929 7.912599 6.702602 27 C 8.693254 9.599841 9.351821 8.128882 7.044996 28 C 10.076014 10.982745 10.710324 9.465555 8.406267 29 C 10.839024 11.845403 11.699221 10.509106 9.368467 30 C 10.323038 11.429441 11.446176 10.350731 9.120978 31 C 8.969689 10.100002 10.178243 9.135222 7.873597 32 H 7.940267 8.389070 8.111461 7.339864 6.831492 33 H 9.098684 10.063271 10.119536 9.214577 8.156764 34 H 5.101000 5.995339 5.840100 4.722213 3.528052 35 H 6.800791 8.069976 8.397422 7.540838 6.166309 36 H 2.928295 4.248916 5.272146 5.287060 4.290786 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244081 9.036014 8.656746 7.381738 6.399178 42 H 11.916312 12.911641 12.736541 11.525847 10.407208 43 H 11.054633 12.213238 12.312928 11.263332 10.000940 44 H 7.088600 8.245692 8.555071 7.776966 6.541122 45 H 5.419242 6.517925 6.812267 6.091304 4.901683 46 H 6.433237 7.420234 7.299543 6.144485 4.914639 47 H 6.774079 7.930432 8.086467 7.124112 5.812658 48 H 7.825991 8.928261 8.927683 7.816093 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616944 5.600276 6.417938 7.181049 7.194798 33 H 3.148164 3.671656 4.080258 4.070602 3.593798 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294817 8.306224 9.593913 10.024531 9.210573 37 H 8.335419 9.139958 10.509755 11.159149 10.518707 38 H 10.049553 10.624824 12.009941 12.843223 12.381153 39 H 8.134082 8.165255 9.447528 10.583540 10.567230 40 H 5.881369 6.107148 7.445953 8.457215 8.301744 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991346 4.929890 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651459 4.732496 5.438040 5.221053 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187460 3.923779 4.232159 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462097 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026041 4.972636 0.000000 35 H 2.829464 7.117590 4.766392 3.474562 0.000000 36 H 7.850880 8.751917 8.539373 5.213390 5.205145 37 H 9.141932 8.403436 9.278329 5.631048 6.814875 38 H 11.035648 9.149313 10.906049 7.019973 8.938914 39 H 9.429229 7.386065 9.487698 5.010184 8.078588 40 H 7.113785 6.459505 7.565935 2.740077 5.624291 41 H 3.368894 5.262447 4.235598 3.170677 4.520368 42 H 3.389605 7.960963 4.837576 6.929719 6.060490 43 H 2.135754 7.984198 4.096515 6.552614 4.572661 44 H 2.806492 5.154003 2.676835 3.641806 2.556949 45 H 4.104422 4.599071 3.786382 2.555045 3.024815 46 H 4.246076 7.405853 6.245134 2.639475 3.062180 47 H 4.424373 8.587221 6.821988 3.870946 2.512267 48 H 3.062524 7.870423 5.725295 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707946 2.456664 0.000000 39 H 6.301633 4.959095 4.305496 0.000000 40 H 4.763452 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801643 10.082765 7.316177 5.416192 42 H 11.087535 12.242278 13.914764 11.558760 9.475796 43 H 9.723460 11.167113 13.133723 11.532045 9.223436 44 H 6.023854 7.103630 9.055024 8.290358 6.096579 45 H 4.826094 5.525851 7.338611 6.660663 4.587171 46 H 5.803122 6.868285 8.444921 6.372302 4.036958 47 H 5.371101 6.958244 8.858606 7.544088 5.157603 48 H 6.700430 8.105738 9.917371 8.081576 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986162 4.529483 0.000000 45 H 4.562591 7.194355 6.082833 1.772391 0.000000 46 H 3.490522 6.393203 6.056330 4.762126 4.404014 47 H 4.891512 6.870247 5.982050 4.903851 4.822666 48 H 3.550618 5.129054 4.541985 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593848330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000002 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3280 3018. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000008 0.000000599 0.000000203 2 9 0.000000311 0.000001064 0.000000644 3 9 -0.000000330 0.000000490 -0.000000043 4 8 -0.000000102 -0.000000007 -0.000000081 5 7 0.000000610 -0.000000054 0.000000405 6 7 0.000000696 -0.000000565 0.000000325 7 7 0.000000883 -0.000000466 0.000000555 8 7 -0.000000208 -0.000000011 -0.000000163 9 7 -0.000000407 -0.000002071 -0.000001079 10 6 0.000000836 -0.000000664 0.000000310 11 6 0.000000868 -0.000000057 0.000000485 12 6 0.000000434 0.000000126 0.000000373 13 6 0.000000017 0.000000324 0.000000136 14 6 -0.000000142 0.000000623 0.000000150 15 6 -0.000000557 0.000000776 -0.000000093 16 6 -0.000000147 0.000000386 0.000000028 17 6 -0.000000040 0.000000218 0.000000036 18 6 -0.000000161 -0.000000161 -0.000000110 19 6 -0.000000599 -0.000001591 -0.000001135 20 6 -0.000000197 -0.000000518 -0.000000360 21 6 -0.000000100 -0.000000784 -0.000000323 22 6 -0.000000040 -0.000001138 -0.000000587 23 6 -0.000000252 -0.000001367 -0.000000701 24 6 -0.000000471 -0.000001159 -0.000000624 25 6 -0.000000329 -0.000000703 -0.000000543 26 6 0.000000017 0.000000563 0.000000229 27 6 -0.000000144 0.000000419 0.000000051 28 6 -0.000000161 0.000000623 0.000000126 29 6 -0.000000031 0.000000982 0.000000360 30 6 0.000000135 0.000001126 0.000000526 31 6 0.000000154 0.000000924 0.000000478 32 1 0.000000885 -0.000001035 0.000000253 33 1 0.000000831 0.000000232 0.000000707 34 1 -0.000000153 -0.000000101 -0.000000164 35 1 -0.000000003 0.000000888 0.000000341 36 1 -0.000000021 0.000000153 0.000000047 37 1 0.000000035 -0.000000559 -0.000000185 38 1 -0.000000074 -0.000001239 -0.000000555 39 1 -0.000000613 -0.000001287 -0.000000938 40 1 -0.000000484 -0.000000610 -0.000000592 41 1 -0.000000255 0.000000149 -0.000000131 42 1 -0.000000051 0.000001139 0.000000407 43 1 0.000000245 0.000001400 0.000000721 44 1 0.000000589 0.000000451 0.000000593 45 1 0.000000460 -0.000000012 0.000000355 46 1 -0.000000689 0.000000538 -0.000000295 47 1 -0.000000678 0.000000981 -0.000000109 48 1 -0.000000576 0.000000980 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000029 Search for a local minimum. Step number 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= 1.14D-11 DEPred=-1.50D-11 R=-7.59D-01 Trust test=-7.59D-01 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00292 0.00322 0.00409 0.00583 Eigenvalues --- 0.00805 0.00963 0.01145 0.01404 0.01636 Eigenvalues --- 0.01806 0.01922 0.02046 0.02079 0.02080 Eigenvalues --- 0.02139 0.02151 0.02179 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02235 0.02239 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02422 Eigenvalues --- 0.02498 0.02519 0.03261 0.04653 0.04688 Eigenvalues --- 0.04954 0.05155 0.05478 0.05555 0.05596 Eigenvalues --- 0.05821 0.05973 0.06754 0.06911 0.07333 Eigenvalues --- 0.07447 0.08575 0.08614 0.09833 0.12757 Eigenvalues --- 0.15091 0.15593 0.15776 0.15844 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16083 0.16178 0.16832 0.18361 Eigenvalues --- 0.19026 0.19406 0.20864 0.22027 0.22192 Eigenvalues --- 0.22412 0.22953 0.23272 0.23426 0.23990 Eigenvalues --- 0.24336 0.24633 0.24782 0.24938 0.25012 Eigenvalues --- 0.25126 0.25294 0.25815 0.26120 0.27081 Eigenvalues --- 0.27786 0.29548 0.29818 0.30775 0.31488 Eigenvalues --- 0.32897 0.33696 0.34456 0.34508 0.34554 Eigenvalues --- 0.34651 0.34690 0.34821 0.35336 0.35419 Eigenvalues --- 0.35425 0.35465 0.35491 0.35496 0.35662 Eigenvalues --- 0.35809 0.35963 0.36022 0.36571 0.37009 Eigenvalues --- 0.40286 0.40418 0.41028 0.42150 0.42450 Eigenvalues --- 0.43000 0.44483 0.45510 0.46040 0.46761 Eigenvalues --- 0.46865 0.46960 0.47581 0.47758 0.48093 Eigenvalues --- 0.48376 0.49035 0.49383 0.51211 0.51886 Eigenvalues --- 0.52563 0.54071 0.54385 0.56551 0.59613 Eigenvalues --- 0.63290 0.68226 1.26519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.10782611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78184789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85928 -0.00000 0.00000 -0.00000 -0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24918 -0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 -0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 0.00000 0.00000 0.00000 0.00000 -0.82493 D7 -2.92424 -0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13408 0.00000 0.00000 -0.00000 -0.00000 -3.13408 D12 -3.10851 -0.00000 0.00000 -0.00000 -0.00000 -3.10851 D13 0.04391 -0.00000 0.00000 -0.00000 -0.00000 0.04391 D14 -1.56072 -0.00000 0.00000 -0.00000 -0.00000 -1.56072 D15 2.57690 -0.00000 0.00000 -0.00000 -0.00000 2.57690 D16 0.53678 -0.00000 0.00000 -0.00000 -0.00000 0.53678 D17 1.54088 -0.00000 0.00000 -0.00000 -0.00000 1.54088 D18 -0.60468 -0.00000 0.00000 -0.00000 -0.00000 -0.60468 D19 -2.64481 -0.00000 0.00000 -0.00000 -0.00000 -2.64481 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13490 D24 0.00255 0.00000 0.00000 0.00000 0.00000 0.00255 D25 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D26 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D30 0.92757 -0.00000 0.00000 -0.00000 -0.00000 0.92757 D31 3.04372 -0.00000 0.00000 -0.00000 -0.00000 3.04372 D32 -1.12588 0.00000 0.00000 -0.00000 -0.00000 -1.12588 D33 3.05590 0.00000 0.00000 -0.00000 -0.00000 3.05590 D34 -1.11113 -0.00000 0.00000 -0.00000 -0.00000 -1.11114 D35 1.00245 0.00000 0.00000 -0.00000 -0.00000 1.00245 D36 -1.13896 -0.00000 0.00000 -0.00000 -0.00000 -1.13896 D37 0.97719 -0.00000 0.00000 -0.00000 -0.00000 0.97719 D38 3.09078 -0.00000 0.00000 -0.00000 -0.00000 3.09078 D39 -1.05430 -0.00000 0.00000 0.00000 0.00000 -1.05430 D40 1.07400 0.00000 0.00000 0.00000 0.00000 1.07400 D41 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D42 3.11854 -0.00000 0.00000 0.00000 0.00000 3.11854 D43 -1.03635 0.00000 0.00000 0.00000 0.00000 -1.03634 D44 1.02803 -0.00000 0.00000 0.00000 0.00000 1.02804 D45 1.01235 0.00000 0.00000 0.00000 0.00000 1.01236 D46 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D47 -1.07815 -0.00000 0.00000 0.00000 0.00000 -1.07815 D48 -0.01189 -0.00000 0.00000 -0.00000 -0.00000 -0.01189 D49 -3.13819 0.00000 0.00000 -0.00000 -0.00000 -3.13819 D50 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 D51 -1.05697 0.00000 0.00000 -0.00000 -0.00000 -1.05698 D52 -2.11151 -0.00000 0.00000 -0.00000 -0.00000 -2.11151 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00730 -0.00000 0.00000 0.00000 0.00000 1.00730 D55 3.10228 -0.00000 0.00000 0.00000 0.00000 3.10228 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13037 0.00000 0.00000 0.00000 0.00000 -1.13037 D58 0.96461 0.00000 0.00000 0.00000 0.00000 0.96461 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08698 -0.00000 0.00000 0.00000 0.00000 3.08698 D61 -1.10123 -0.00000 0.00000 0.00000 0.00000 -1.10123 D62 0.98941 -0.00000 0.00000 0.00000 0.00000 0.98941 D63 2.36324 -0.00000 0.00000 -0.00002 -0.00002 2.36322 D64 -0.80571 -0.00000 0.00000 -0.00001 -0.00001 -0.80572 D65 -1.77096 -0.00000 0.00000 -0.00001 -0.00001 -1.77098 D66 1.34328 0.00000 0.00000 -0.00001 -0.00001 1.34327 D67 0.30251 -0.00000 0.00000 -0.00001 -0.00001 0.30249 D68 -2.86644 0.00000 0.00000 -0.00001 -0.00001 -2.86645 D69 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D70 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D71 3.10469 0.00000 0.00000 0.00000 0.00000 3.10470 D72 -0.02205 0.00000 0.00000 0.00000 0.00000 -0.02205 D73 2.87558 0.00000 0.00000 0.00001 0.00001 2.87559 D74 -0.26708 -0.00000 0.00000 0.00001 0.00001 -0.26708 D75 -0.28162 0.00000 0.00000 0.00001 0.00001 -0.28161 D76 2.85891 0.00000 0.00000 0.00001 0.00001 2.85891 D77 3.13078 -0.00000 0.00000 0.00000 0.00000 3.13078 D78 -0.02905 -0.00000 0.00000 0.00000 0.00000 -0.02905 D79 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00975 D80 3.11361 -0.00000 0.00000 0.00000 0.00000 3.11361 D81 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D82 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D83 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D84 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11741 -0.00000 0.00000 -0.00000 -0.00000 -3.11741 D88 0.01497 0.00000 0.00000 -0.00000 -0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 0.00000 0.00000 -0.00000 -0.00000 -3.13184 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13301 D99 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.554274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976639 6.695426 2 9 0 -1.994691 10.815152 2.800197 3 9 0 2.387081 9.360048 -0.035985 4 8 0 1.081034 8.426382 4.479692 5 7 0 1.111796 11.204136 5.090490 6 7 0 2.122530 10.931648 5.940628 7 7 0 2.691093 12.623268 4.552744 8 7 0 -0.489726 7.380861 6.490458 9 7 0 3.765533 4.212340 11.970357 10 6 0 3.042668 11.807434 5.578798 11 6 0 1.467787 12.209661 4.271998 12 6 0 -0.110353 10.433935 5.116216 13 6 0 -0.055248 9.193683 4.184281 14 6 0 -1.352902 8.342861 4.379059 15 6 0 -1.366155 7.118960 3.456169 16 6 0 -1.476037 7.894209 5.808495 17 6 0 -2.183961 7.277365 8.050537 18 6 0 -0.864694 7.031788 7.769193 19 6 0 2.980423 4.692409 11.260080 20 6 0 0.122873 6.437169 8.679379 21 6 0 -0.115375 6.360292 10.059256 22 6 0 0.815475 5.786643 10.908686 23 6 0 2.015173 5.282109 10.387265 24 6 0 2.268677 5.360119 9.011570 25 6 0 1.328042 5.933132 8.170862 26 6 0 0.069023 9.646630 2.734899 27 6 0 1.185426 9.289387 1.978351 28 6 0 1.299993 9.719852 0.665844 29 6 0 0.336212 10.505668 0.054437 30 6 0 -0.782280 10.869040 0.796880 31 6 0 -0.894950 10.438594 2.108464 32 1 0 4.000097 11.862402 6.079615 33 1 0 0.813049 12.606186 3.508456 34 1 0 0.897912 7.979764 5.329481 35 1 0 -2.211506 8.977334 4.142490 36 1 0 -2.733954 7.070020 8.957334 37 1 0 -1.029253 6.766985 10.479618 38 1 0 0.623761 5.734141 11.974934 39 1 0 3.197051 4.969467 8.608816 40 1 0 1.518886 5.987225 7.104928 41 1 0 1.958331 8.675358 2.423478 42 1 0 0.459793 10.823366 -0.974723 43 1 0 -1.569053 11.481928 0.371086 44 1 0 -0.941555 11.084404 4.839243 45 1 0 -0.251314 10.109639 6.148736 46 1 0 -0.485282 6.498877 3.638162 47 1 0 -2.260630 6.517194 3.635756 48 1 0 -1.365677 7.427306 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916347 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634434 4.241110 4.792580 0.000000 5 N 5.441380 3.879048 5.595334 2.844281 0.000000 6 N 5.931232 5.179516 6.185452 3.081462 1.348543 7 N 7.626782 5.319519 5.638924 4.495718 2.190271 8 N 2.553702 5.260922 7.401869 2.757460 4.375182 9 N 9.342804 12.683420 13.135877 9.004151 10.161697 10 C 7.211639 5.837828 6.159974 4.060487 2.081029 11 C 6.590638 4.012432 5.246343 3.808663 1.344522 12 C 4.083904 3.009983 5.825426 2.419677 1.444825 13 C 4.031216 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712554 3.806205 5.595034 2.957311 5.049743 16 C 1.734623 4.225017 7.157536 2.930451 4.262397 17 C 1.713046 6.333863 9.519655 4.973064 5.919747 18 C 2.540638 6.346784 8.770156 4.068362 5.337644 19 C 8.183164 11.567600 12.236830 7.970188 9.162870 20 C 3.979676 7.629915 9.467177 4.744725 6.048311 21 C 4.695248 8.721900 10.824727 6.068909 7.046800 22 C 6.069246 9.946383 11.620026 6.954906 7.955403 23 C 6.759228 10.210640 11.198752 6.757106 7.996394 24 C 6.292590 9.301336 9.893013 5.599141 7.132024 25 C 4.977813 7.982401 8.956431 4.461171 6.108922 26 C 5.260876 2.372472 3.623992 2.357430 3.010317 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670761 29 C 7.835389 3.614981 2.350891 4.945814 5.143075 30 C 6.922488 2.342247 3.607710 4.796000 4.704774 31 C 5.602180 1.352672 4.066159 3.684594 3.674991 32 H 7.998986 6.912944 6.801776 4.784027 3.123134 33 H 6.771945 3.404825 5.057474 4.299520 2.134907 34 H 4.096819 4.775338 5.736814 0.977314 3.240283 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447720 7.244506 10.599482 6.036815 6.843478 37 H 4.419106 8.734600 11.356638 6.573130 7.301719 38 H 6.765909 10.809661 12.669597 7.977213 8.806509 39 H 7.118194 9.739932 9.729638 5.785971 7.456407 40 H 4.921999 7.361033 7.944957 3.610134 5.607124 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112030 43 H 7.364208 2.554670 4.507669 5.765411 5.434786 44 H 4.146789 2.310692 6.149884 3.359350 2.072127 45 H 3.494261 3.840550 6.765633 2.719231 2.043495 46 H 4.204414 4.648735 5.471392 2.622364 5.176811 47 H 3.462221 4.386494 6.569987 3.940044 5.954572 48 H 4.608843 3.468013 4.877593 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442329 6.430799 0.000000 9 N 9.176392 11.265838 7.627322 0.000000 10 C 1.320824 1.357194 5.736156 9.952889 0.000000 11 C 2.201438 1.321502 5.663103 11.335850 2.085608 12 C 2.431695 3.599831 3.369529 10.035436 3.470162 13 C 3.293629 4.409105 2.965391 10.001755 4.286427 14 C 4.606402 5.891175 2.475585 10.044271 5.723956 15 C 5.734113 6.925399 3.169168 10.357319 6.776804 16 C 4.710964 6.426966 1.304380 8.888124 5.982039 17 C 6.029209 8.036129 2.305425 7.756020 7.344975 18 C 5.241762 7.365719 1.377540 6.858430 6.547679 19 C 8.243825 10.390890 6.482207 1.162479 9.105187 20 C 5.630251 7.867191 2.461140 5.389747 6.854090 21 C 6.547412 8.799022 3.730686 4.829850 7.727812 22 C 7.270562 9.521312 4.875021 3.508335 8.343741 23 C 7.190368 9.401655 5.085704 2.591206 8.170493 24 C 6.363488 8.533047 4.248317 3.508902 7.345125 25 C 5.530851 7.727005 2.867745 4.831009 6.645762 26 C 4.018067 4.363506 4.421554 11.335315 4.647515 27 C 4.390310 4.473175 5.177616 11.501023 4.770024 28 C 5.474337 5.047077 6.526875 12.814194 5.615340 29 C 6.166007 5.501315 7.202011 13.905228 6.287931 30 C 5.907621 5.408156 6.683547 13.778274 6.194962 31 C 4.902425 4.858705 5.358713 12.559589 5.424184 32 H 2.100209 2.150289 6.357006 9.658121 1.081901 33 H 3.230214 2.148926 6.155776 12.279152 3.145715 34 H 3.253737 5.037950 1.905805 8.155855 4.394678 35 H 5.082963 6.123449 3.320573 10.941008 6.138306 36 H 6.899139 8.925812 3.349426 7.712845 8.199205 37 H 6.919580 9.124959 4.072019 5.633692 8.124328 38 H 8.103903 10.335514 5.833612 3.490935 9.145849 39 H 6.619775 8.676888 4.888210 3.492330 7.480818 40 H 5.115398 7.205885 2.520777 5.645355 6.206917 41 H 4.181884 4.544965 4.920267 10.692399 4.576214 42 H 7.113263 6.226656 8.275346 14.906665 7.112544 43 H 6.704506 6.077645 7.445160 14.691760 6.963777 44 H 3.259602 3.955543 4.080061 10.965160 4.116279 45 H 2.520742 4.186081 2.760407 9.208934 3.749353 46 H 5.634847 6.959453 2.985550 9.629286 6.662828 47 H 6.634149 7.914832 3.468623 10.540046 7.738671 48 H 6.076897 6.932248 4.175800 11.318448 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379860 1.552341 0.000000 14 C 4.787472 2.541636 1.563887 0.000000 15 C 5.883200 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965561 2.518997 1.503243 2.479218 17 C 7.206952 4.782679 4.811613 3.912248 4.669273 18 C 6.669423 4.379717 4.263870 3.667461 4.342953 19 C 10.374509 8.959078 8.918727 8.913583 9.256453 20 C 7.386167 5.359540 5.275983 4.929739 5.473935 21 C 8.379371 6.405328 6.522809 6.142205 6.763193 22 C 9.258850 7.483795 7.588393 7.339765 7.878743 23 C 9.256732 7.670927 7.619977 7.537285 7.927641 24 C 8.367866 6.824747 6.587834 6.593386 6.867897 25 C 7.390228 5.626461 5.332683 5.231829 5.558167 26 C 3.299748 2.514497 1.523586 2.534748 2.994843 27 C 3.724049 3.582628 2.532698 3.619726 3.661320 28 C 4.385391 4.722796 3.806958 4.766752 4.653912 29 C 4.687417 5.081946 4.350881 5.121835 5.093096 30 C 4.351610 4.392888 3.848361 4.420316 4.634201 31 C 3.660612 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211543 6.628247 7.627541 33 H 1.081162 2.855913 3.585506 4.860579 5.904347 34 H 4.397164 2.661772 1.921872 2.470082 3.062071 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125448 5.740505 5.870898 4.948538 5.668869 37 H 8.625108 6.561782 6.816804 6.309117 7.040329 38 H 10.098513 8.346796 8.551243 8.271030 8.857023 39 H 8.615030 7.279944 6.928056 7.069138 7.210614 40 H 6.837163 5.136402 4.614049 4.607228 4.787247 41 H 4.018576 3.823988 2.724626 3.859937 3.813271 42 H 5.519597 6.129948 5.434746 6.172662 6.057187 43 H 4.996910 5.073693 4.697673 5.095519 5.347373 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175757 46 H 6.068713 4.220177 2.783012 2.168403 1.092503 47 H 6.834477 4.707049 3.511151 2.170146 1.092913 48 H 5.862982 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227268 0.000000 21 C 4.719456 3.025727 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485251 3.716587 1.401812 26 C 3.860724 6.240622 5.749204 10.281015 6.755767 27 C 4.868256 7.229967 6.544738 10.512122 7.359887 28 C 6.122596 8.522755 7.897413 11.846386 8.739472 29 C 6.573672 8.983920 8.545612 12.897763 9.538754 30 C 5.869174 8.214643 7.958922 12.719562 9.088155 31 C 4.527891 6.852966 6.606898 11.479949 7.760431 32 H 6.768169 7.946676 7.060857 8.904255 7.157150 33 H 5.721261 7.616357 7.214057 11.287739 8.079082 34 H 2.423306 4.170785 3.155572 7.093347 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215237 6.603770 2.939255 37 H 4.825934 2.737568 2.728297 4.581538 2.162645 38 H 6.862945 5.066137 4.646251 2.673963 3.406732 39 H 6.183338 5.881612 4.632052 2.674488 3.407301 40 H 3.779800 4.033573 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264779 9.746491 6.893090 42 H 7.638027 10.050814 9.622183 13.915194 10.609144 43 H 6.515045 8.776698 8.662093 13.614900 9.866101 44 H 3.376754 5.133179 5.001421 9.872521 6.121801 45 H 2.554182 3.920937 3.532037 8.118888 4.475624 46 H 2.763855 4.791723 4.182507 8.565517 5.078143 47 H 2.689341 4.480405 4.393034 9.430207 5.579034 48 H 3.434342 5.703702 5.399226 10.233797 6.521387 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029958 9.070143 9.021932 7.912601 6.702604 27 C 8.693256 9.599842 9.351822 8.128883 7.044997 28 C 10.076015 10.982746 10.710325 9.465556 8.406267 29 C 10.839025 11.845405 11.699223 10.509107 9.368467 30 C 10.323040 11.429444 11.446179 10.350733 9.120979 31 C 8.969692 10.100006 10.178246 9.135224 7.873599 32 H 7.940268 8.389076 8.111475 7.339881 6.831503 33 H 9.098689 10.063279 10.119546 9.214587 8.156770 34 H 5.101001 5.995341 5.840103 4.722216 3.528054 35 H 6.800793 8.069978 8.397423 7.540837 6.166308 36 H 2.928293 4.248915 5.272147 5.287062 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244082 9.036014 8.656747 7.381739 6.399179 42 H 11.916314 12.911643 12.736542 11.525848 10.407208 43 H 11.054636 12.213242 12.312931 11.263334 10.000940 44 H 7.088606 8.245700 8.555081 7.776976 6.541129 45 H 5.419248 6.517934 6.812278 6.091315 4.901691 46 H 6.433233 7.420227 7.299534 6.144475 4.914630 47 H 6.774075 7.930425 8.086458 7.124101 5.812649 48 H 7.825989 8.928257 8.927677 7.816085 6.534618 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616949 5.600281 6.417944 7.181055 7.194803 33 H 3.148163 3.671653 4.080255 4.070601 3.593799 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053598 4.100529 36 H 7.294813 8.306222 9.593912 10.024529 9.210569 37 H 8.335422 9.139959 10.509756 11.159152 10.518710 38 H 10.049556 10.624826 12.009942 12.843225 12.381156 39 H 8.134084 8.165257 9.447529 10.583541 10.567231 40 H 5.881369 6.107148 7.445953 8.457215 8.301744 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321369 3.651463 4.732500 5.438043 5.221055 47 H 4.004023 4.723065 5.635195 5.956288 5.402156 48 H 2.662844 3.187463 3.923783 4.232162 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462101 0.000000 33 H 3.094461 4.161893 0.000000 34 H 4.431156 5.026045 4.972636 0.000000 35 H 2.829464 7.117590 4.766393 3.474561 0.000000 36 H 7.850876 8.751894 8.539358 5.213387 5.205144 37 H 9.141935 8.403432 9.278333 5.631050 6.814878 38 H 11.035652 9.149318 10.906058 7.019975 8.938917 39 H 9.429232 7.386088 9.487709 5.010187 8.078587 40 H 7.113785 6.459518 7.565941 2.740079 5.624288 41 H 3.368894 5.262452 4.235594 3.170676 4.520369 42 H 3.389605 7.960969 4.837575 6.929719 6.060491 43 H 2.135754 7.984203 4.096517 6.552614 4.572661 44 H 2.806492 5.154002 2.676836 3.641807 2.556948 45 H 4.104421 4.599071 3.786382 2.555047 3.024813 46 H 4.246078 7.405857 6.245135 2.639472 3.062180 47 H 4.424374 8.587223 6.821989 3.870944 2.512266 48 H 3.062525 7.870427 5.725296 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305469 0.000000 38 H 4.707944 2.456663 0.000000 39 H 6.301636 4.959095 4.305496 0.000000 40 H 4.763454 4.299950 4.958050 2.472600 0.000000 41 H 8.202799 8.801644 10.082765 7.316178 5.416193 42 H 11.087533 12.242280 13.914767 11.558761 9.475796 43 H 9.723455 11.167117 13.133728 11.532047 9.223435 44 H 6.023840 7.103636 9.055033 8.290368 6.096584 45 H 4.826076 5.525855 7.338619 6.660675 4.587178 46 H 5.803130 6.868283 8.444914 6.372290 4.036948 47 H 5.371112 6.958243 8.858600 7.544075 5.157593 48 H 6.700436 8.105738 9.917368 8.081566 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490526 6.393206 6.056331 4.762126 4.404013 47 H 4.891515 6.870250 5.982051 4.903850 4.822663 48 H 3.550621 5.129057 4.541987 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593325617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000014 0.000004 -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 3.33D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2281 256. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000584 0.000000226 2 9 0.000000346 0.000001060 0.000000630 3 9 -0.000000312 0.000000471 -0.000000055 4 8 -0.000000121 0.000000008 -0.000000095 5 7 0.000000674 -0.000000094 0.000000430 6 7 0.000000599 -0.000000519 0.000000264 7 7 0.000000941 -0.000000370 0.000000425 8 7 -0.000000099 -0.000000031 -0.000000033 9 7 -0.000000424 -0.000002054 -0.000001096 10 6 0.000000826 -0.000000771 0.000000378 11 6 0.000000756 -0.000000136 0.000000573 12 6 0.000000473 0.000000201 0.000000360 13 6 0.000000077 0.000000342 0.000000177 14 6 -0.000000166 0.000000552 0.000000106 15 6 -0.000000556 0.000000827 -0.000000090 16 6 -0.000000247 0.000000475 0.000000086 17 6 -0.000000023 0.000000158 -0.000000027 18 6 -0.000000132 -0.000000106 -0.000000167 19 6 -0.000000345 -0.000001743 -0.000000915 20 6 -0.000000234 -0.000000518 -0.000000406 21 6 -0.000000105 -0.000000719 -0.000000358 22 6 -0.000000219 -0.000001095 -0.000000506 23 6 -0.000000347 -0.000001308 -0.000000763 24 6 -0.000000427 -0.000001114 -0.000000834 25 6 -0.000000403 -0.000000735 -0.000000574 26 6 0.000000018 0.000000550 0.000000222 27 6 -0.000000139 0.000000411 0.000000054 28 6 -0.000000186 0.000000647 0.000000117 29 6 -0.000000019 0.000000973 0.000000361 30 6 0.000000125 0.000001131 0.000000564 31 6 0.000000107 0.000000938 0.000000452 32 1 0.000000927 -0.000001031 0.000000255 33 1 0.000000856 0.000000235 0.000000719 34 1 -0.000000149 -0.000000140 -0.000000141 35 1 -0.000000008 0.000000883 0.000000331 36 1 -0.000000039 0.000000125 0.000000026 37 1 0.000000049 -0.000000591 -0.000000190 38 1 -0.000000070 -0.000001265 -0.000000533 39 1 -0.000000578 -0.000001278 -0.000000920 40 1 -0.000000468 -0.000000587 -0.000000564 41 1 -0.000000268 0.000000139 -0.000000128 42 1 -0.000000051 0.000001139 0.000000401 43 1 0.000000251 0.000001403 0.000000721 44 1 0.000000567 0.000000422 0.000000623 45 1 0.000000473 0.000000039 0.000000327 46 1 -0.000000671 0.000000534 -0.000000283 47 1 -0.000000677 0.000000978 -0.000000113 48 1 -0.000000573 0.000000979 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000030 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= -4.77D-11 DEPred=-2.55D-12 R= 1.87D+01 Trust test= 1.87D+01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00295 0.00323 0.00413 0.00595 Eigenvalues --- 0.00805 0.00958 0.01140 0.01407 0.01636 Eigenvalues --- 0.01807 0.01923 0.02046 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02235 0.02239 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02420 Eigenvalues --- 0.02497 0.02519 0.03257 0.04650 0.04688 Eigenvalues --- 0.04935 0.05155 0.05476 0.05557 0.05595 Eigenvalues --- 0.05811 0.05962 0.06754 0.06906 0.07330 Eigenvalues --- 0.07449 0.08569 0.08616 0.09824 0.12764 Eigenvalues --- 0.15132 0.15588 0.15771 0.15838 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16083 0.16178 0.16850 0.18322 Eigenvalues --- 0.19025 0.19408 0.20852 0.22024 0.22114 Eigenvalues --- 0.22375 0.22950 0.23273 0.23417 0.23996 Eigenvalues --- 0.24326 0.24626 0.24782 0.24941 0.25013 Eigenvalues --- 0.25126 0.25290 0.25816 0.26108 0.27100 Eigenvalues --- 0.27794 0.29549 0.29825 0.30782 0.31489 Eigenvalues --- 0.32907 0.33695 0.34455 0.34507 0.34553 Eigenvalues --- 0.34651 0.34687 0.34819 0.35336 0.35419 Eigenvalues --- 0.35424 0.35465 0.35491 0.35496 0.35663 Eigenvalues --- 0.35812 0.35963 0.36017 0.36575 0.37013 Eigenvalues --- 0.40271 0.40421 0.41035 0.42151 0.42447 Eigenvalues --- 0.42999 0.44477 0.45512 0.45983 0.46742 Eigenvalues --- 0.46872 0.46959 0.47587 0.47766 0.48092 Eigenvalues --- 0.48371 0.49044 0.49369 0.51184 0.51860 Eigenvalues --- 0.52544 0.54066 0.54379 0.56562 0.59618 Eigenvalues --- 0.63288 0.68234 1.26493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.69239258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75437577D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 -0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 -0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 -0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 -0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82493 -0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 -0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 0.00000 0.00000 -0.00000 -0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000019 0.000004 NO Predicted change in Energy=-5.651995D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976625 6.695421 2 9 0 -1.994689 10.815162 2.800202 3 9 0 2.387070 9.360040 -0.035991 4 8 0 1.081031 8.426379 4.479689 5 7 0 1.111804 11.204129 5.090491 6 7 0 2.122535 10.931639 5.940633 7 7 0 2.691114 12.623246 4.552739 8 7 0 -0.489728 7.380866 6.490459 9 7 0 3.765541 4.212365 11.970363 10 6 0 3.042680 11.807416 5.578799 11 6 0 1.467805 12.209646 4.271994 12 6 0 -0.110348 10.433935 5.116217 13 6 0 -0.055250 9.193683 4.184282 14 6 0 -1.352906 8.342866 4.379061 15 6 0 -1.366165 7.118966 3.456168 16 6 0 -1.476041 7.894210 5.808496 17 6 0 -2.183967 7.277350 8.050531 18 6 0 -0.864697 7.031784 7.769192 19 6 0 2.980429 4.692428 11.260085 20 6 0 0.122871 6.437169 8.679379 21 6 0 -0.115389 6.360268 10.059252 22 6 0 0.815463 5.786624 10.908684 23 6 0 2.015176 5.282122 10.387268 24 6 0 2.268693 5.360156 9.011576 25 6 0 1.328056 5.933163 8.170868 26 6 0 0.069020 9.646631 2.734899 27 6 0 1.185419 9.289383 1.978349 28 6 0 1.299985 9.719848 0.665841 29 6 0 0.336206 10.505669 0.054437 30 6 0 -0.782282 10.869045 0.796883 31 6 0 -0.894951 10.438600 2.108467 32 1 0 4.000109 11.862379 6.079617 33 1 0 0.813071 12.606172 3.508447 34 1 0 0.897910 7.979764 5.329479 35 1 0 -2.211508 8.977342 4.142494 36 1 0 -2.733963 7.069997 8.957325 37 1 0 -1.029280 6.766935 10.479611 38 1 0 0.623739 5.734102 11.974929 39 1 0 3.197079 4.969529 8.608827 40 1 0 1.518910 5.987275 7.104936 41 1 0 1.958323 8.675350 2.423473 42 1 0 0.459787 10.823367 -0.974723 43 1 0 -1.569053 11.481937 0.371090 44 1 0 -0.941548 11.084409 4.839246 45 1 0 -0.251309 10.109639 6.148737 46 1 0 -0.485292 6.498881 3.638157 47 1 0 -2.260640 6.517202 3.635756 48 1 0 -1.365689 7.427314 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441395 3.879049 5.595336 2.844279 0.000000 6 N 5.931244 5.179518 6.185461 3.081463 1.348543 7 N 7.626798 5.319521 5.638919 4.495708 2.190271 8 N 2.553702 5.260921 7.401868 2.757459 4.375175 9 N 9.342805 12.683415 13.135877 9.004149 10.161679 10 C 7.211652 5.837830 6.159979 4.060483 2.081029 11 C 6.590655 4.012433 5.246336 3.808654 1.344522 12 C 4.083919 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712545 3.806205 5.595029 2.957312 5.049742 16 C 1.734623 4.225019 7.157535 2.930452 4.262398 17 C 1.713046 6.333869 9.519654 4.973067 5.919759 18 C 2.540638 6.346785 8.770156 4.068364 5.337646 19 C 8.183165 11.567596 12.236829 7.970186 9.162854 20 C 3.979676 7.629914 9.467177 4.744725 6.048307 21 C 4.695248 8.721906 10.824734 6.068917 7.046814 22 C 6.069246 9.946387 11.620032 6.954912 7.955410 23 C 6.759228 10.210637 11.198752 6.757105 7.996380 24 C 6.292591 9.301327 9.893005 5.599131 7.131993 25 C 4.977815 7.982392 8.956423 4.461159 6.108892 26 C 5.260880 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670763 29 C 7.835391 3.614981 2.350891 4.945814 5.143077 30 C 6.922492 2.342247 3.607710 4.796000 4.704776 31 C 5.602185 1.352672 4.066159 3.684594 3.674993 32 H 7.998998 6.912947 6.801783 4.784024 3.123134 33 H 6.771964 3.404827 5.057459 4.299510 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240278 35 H 2.843564 2.286119 6.225200 3.355306 4.111166 36 H 2.447719 7.244512 10.599482 6.036819 6.843492 37 H 4.419105 8.734614 11.356651 6.573145 7.301750 38 H 6.765908 10.809669 12.669608 7.977223 8.806526 39 H 7.118195 9.739918 9.729623 5.785953 7.456360 40 H 4.922002 7.361019 7.944941 3.610109 5.607075 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112032 43 H 7.364213 2.554670 4.507669 5.765411 5.434788 44 H 4.146807 2.310692 6.149885 3.359350 2.072128 45 H 3.494278 3.840549 6.765634 2.719231 2.043495 46 H 4.204405 4.648734 5.471385 2.622364 5.176809 47 H 3.462206 4.386495 6.569982 3.940044 5.954572 48 H 4.608835 3.468012 4.877590 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442321 6.430790 0.000000 9 N 9.176369 11.265809 7.627323 0.000000 10 C 1.320824 1.357194 5.736146 9.952859 0.000000 11 C 2.201438 1.321502 5.663095 11.335827 2.085608 12 C 2.431695 3.599831 3.369525 10.035426 3.470162 13 C 3.293631 4.409101 2.965390 10.001752 4.286426 14 C 4.606402 5.891173 2.475586 10.044272 5.723955 15 C 5.734114 6.925393 3.169173 10.357328 6.776801 16 C 4.710964 6.426965 1.304381 8.888125 5.982038 17 C 6.029217 8.036141 2.305425 7.756021 7.344985 18 C 5.241761 7.365718 1.377540 6.858431 6.547677 19 C 8.243804 10.390864 6.482207 1.162479 9.105160 20 C 5.630244 7.867183 2.461140 5.389747 6.854081 21 C 6.547424 8.799036 3.730688 4.829850 7.727825 22 C 7.270567 9.521318 4.875022 3.508335 8.343746 23 C 7.190350 9.401634 5.085704 2.591206 8.170471 24 C 6.363448 8.533003 4.248316 3.508902 7.345078 25 C 5.530814 7.726965 2.867743 4.831009 6.645720 26 C 4.018071 4.363502 4.421553 11.335312 4.647517 27 C 4.390317 4.473170 5.177615 11.501021 4.770026 28 C 5.474345 5.047072 6.526874 12.814193 5.615344 29 C 6.166014 5.501313 7.202010 13.905226 6.287935 30 C 5.907626 5.408157 6.683547 13.778270 6.194966 31 C 4.902429 4.858705 5.358713 12.559585 5.424187 32 H 2.100209 2.150289 6.356995 9.658086 1.081901 33 H 3.230214 2.148926 6.155770 12.279132 3.145715 34 H 3.253734 5.037940 1.905805 8.155853 4.394670 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899151 8.925828 3.349426 7.712847 8.199218 37 H 6.919612 9.124994 4.072022 5.633692 8.124363 38 H 8.103920 10.335533 5.833614 3.490935 9.145868 39 H 6.619718 8.676822 4.888208 3.492330 7.480749 40 H 5.115340 7.205823 2.520774 5.645355 6.206852 41 H 4.181891 4.544958 4.920266 10.692398 4.576216 42 H 7.113270 6.226655 8.275346 14.906663 7.112549 43 H 6.704510 6.077647 7.445160 14.691756 6.963781 44 H 3.259601 3.955546 4.080058 10.965149 4.116279 45 H 2.520739 4.186082 2.760402 9.208923 3.749352 46 H 5.634847 6.959444 2.985556 9.629298 6.662824 47 H 6.634149 7.914828 3.468627 10.540057 7.738668 48 H 6.076899 6.932243 4.175804 11.318457 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379855 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883195 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965564 2.518998 1.503243 2.479218 17 C 7.206964 4.782690 4.811617 3.912248 4.669268 18 C 6.669424 4.379720 4.263871 3.667461 4.342953 19 C 10.374489 8.959069 8.918724 8.913584 9.256461 20 C 7.386162 5.359538 5.275983 4.929740 5.473939 21 C 8.379385 6.405340 6.522817 6.142208 6.763193 22 C 9.258857 7.483802 7.588398 7.339767 7.878745 23 C 9.256716 7.670920 7.619975 7.537286 7.927648 24 C 8.367830 6.824727 6.587823 6.593386 6.867908 25 C 7.390195 5.626441 5.332672 5.231828 5.558178 26 C 3.299743 2.514497 1.523586 2.534748 2.994841 27 C 3.724042 3.582629 2.532698 3.619725 3.661317 28 C 4.385384 4.722797 3.806959 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121835 5.093093 30 C 4.351609 4.392888 3.848361 4.420316 4.634200 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628245 7.627539 33 H 1.081162 2.855913 3.585500 4.860576 5.904340 34 H 4.397154 2.661771 1.921872 2.470083 3.062074 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125465 5.740518 5.870903 4.948537 5.668862 37 H 8.625141 6.561808 6.816819 6.309121 7.040325 38 H 10.098531 8.346811 8.551252 8.271033 8.857023 39 H 8.614976 7.279913 6.928039 7.069136 7.210629 40 H 6.837111 5.136368 4.614028 4.607226 4.787263 41 H 4.018568 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057184 43 H 4.996910 5.073692 4.697673 5.095519 5.347372 44 H 2.718992 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732537 4.175758 46 H 6.068705 4.220177 2.783011 2.168403 1.092503 47 H 6.834473 4.707050 3.511151 2.170146 1.092913 48 H 5.862977 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762396 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749205 10.281013 6.755767 27 C 4.868255 7.229968 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983922 8.545613 12.897761 9.538754 30 C 5.869175 8.214646 7.958923 12.719559 9.088155 31 C 4.527892 6.852970 6.606899 11.479946 7.760431 32 H 6.768168 7.946685 7.060854 8.904223 7.157139 33 H 5.721263 7.616371 7.214059 11.287722 8.079078 34 H 2.423307 4.170788 3.155574 7.093345 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603772 2.939256 37 H 4.825936 2.737564 2.728298 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183337 5.881614 4.632053 2.674489 3.407301 40 H 3.779800 4.033576 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622183 13.915192 10.609144 43 H 6.515046 8.776701 8.662095 13.614897 9.866101 44 H 3.376758 5.133191 5.001425 9.872512 6.121801 45 H 2.554184 3.920950 3.532041 8.118879 4.475622 46 H 2.763856 4.791718 4.182509 8.565528 5.078148 47 H 2.689339 4.480395 4.393033 9.430217 5.579037 48 H 3.434342 5.703697 5.399227 10.233806 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029965 9.070149 9.021930 7.912592 6.702594 27 C 8.693263 9.599848 9.351821 8.128874 7.044987 28 C 10.076022 10.982752 10.710324 9.465548 8.406259 29 C 10.839032 11.845411 11.699222 10.509099 9.368459 30 C 10.323047 11.429449 11.446177 10.350724 9.120971 31 C 8.969699 10.100011 10.178244 9.135215 7.873590 32 H 7.940280 8.389080 8.111449 7.339829 6.831457 33 H 9.098703 10.063287 10.119533 9.214554 8.156741 34 H 5.101009 5.995347 5.840101 4.722206 3.528043 35 H 6.800795 8.069979 8.397423 7.540835 6.166306 36 H 2.928290 4.248914 5.272149 5.287066 4.290792 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244089 9.036021 8.656746 7.381730 6.399169 42 H 11.916320 12.911648 12.736541 11.525840 10.407200 43 H 11.054642 12.213246 12.312929 11.263325 10.000933 44 H 7.088618 8.245707 8.555075 7.776957 6.541111 45 H 5.419261 6.517941 6.812270 6.091293 4.901669 46 H 6.433234 7.420232 7.299544 6.144490 4.914644 47 H 6.774070 7.930424 8.086466 7.124118 5.812665 48 H 7.825990 8.928260 8.927684 7.816096 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616951 5.600285 6.417950 7.181062 7.194808 33 H 3.148153 3.671639 4.080241 4.070590 3.593792 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294817 8.306223 9.593913 10.024530 9.210572 37 H 8.335436 9.139973 10.509770 11.159165 10.518724 38 H 10.049565 10.624836 12.009952 12.843234 12.381165 39 H 8.134068 8.165241 9.447514 10.583527 10.567217 40 H 5.881351 6.107130 7.445937 8.457199 8.301729 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651457 4.732494 5.438039 5.221051 47 H 4.004022 4.723062 5.635192 5.956285 5.402156 48 H 2.662843 3.187461 3.923780 4.232159 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462105 0.000000 33 H 3.094456 4.161893 0.000000 34 H 4.431156 5.026037 4.972626 0.000000 35 H 2.829464 7.117590 4.766394 3.474561 0.000000 36 H 7.850880 8.751906 8.539377 5.213390 5.205144 37 H 9.141949 8.403467 9.278366 5.631063 6.814882 38 H 11.035660 9.149337 10.906077 7.019984 8.938919 39 H 9.429217 7.386010 9.487660 5.010171 8.078584 40 H 7.113770 6.459449 7.565893 2.740055 5.624285 41 H 3.368894 5.262455 4.235579 3.170676 4.520368 42 H 3.389605 7.960977 4.837564 6.929719 6.060490 43 H 2.135754 7.984208 4.096514 6.552614 4.572662 44 H 2.806492 5.154002 2.676841 3.641806 2.556950 45 H 4.104421 4.599069 3.786385 2.555045 3.024812 46 H 4.246075 7.405853 6.245124 2.639475 3.062180 47 H 4.424374 8.587221 6.821984 3.870946 2.512267 48 H 3.062523 7.870427 5.725288 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301641 4.959094 4.305496 0.000000 40 H 4.763460 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801658 10.082776 7.316162 5.416173 42 H 11.087534 12.242293 13.914776 11.558747 9.475781 43 H 9.723459 11.167130 13.133736 11.532033 9.223422 44 H 6.023855 7.103661 9.055047 8.290340 6.096555 45 H 4.826092 5.525883 7.338634 6.660643 4.587143 46 H 5.803124 6.868280 8.444916 6.372310 4.036969 47 H 5.371100 6.958230 8.858594 7.544098 5.157618 48 H 6.700429 8.105735 9.917369 8.081580 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477586 5.986161 4.529482 0.000000 45 H 4.562592 7.194355 6.082832 1.772391 0.000000 46 H 3.490519 6.393201 6.056328 4.762127 4.404013 47 H 4.891511 6.870248 5.982051 4.903853 4.822664 48 H 3.550618 5.129054 4.541985 4.412032 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595477773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000006 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2739. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2739. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2450 1406. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000000606 0.000000198 2 9 0.000000281 0.000001076 0.000000660 3 9 -0.000000340 0.000000499 -0.000000043 4 8 -0.000000132 -0.000000014 -0.000000120 5 7 0.000000480 -0.000000116 0.000000290 6 7 0.000000829 -0.000000592 0.000000436 7 7 0.000000809 -0.000000561 0.000000592 8 7 -0.000000260 0.000000092 -0.000000269 9 7 -0.000000495 -0.000002017 -0.000001162 10 6 0.000000844 -0.000000592 0.000000207 11 6 0.000001040 0.000000131 0.000000545 12 6 0.000000356 0.000000043 0.000000397 13 6 0.000000051 0.000000323 0.000000142 14 6 -0.000000140 0.000000649 0.000000193 15 6 -0.000000535 0.000000759 -0.000000092 16 6 -0.000000071 0.000000365 -0.000000009 17 6 -0.000000108 0.000000188 0.000000050 18 6 -0.000000197 -0.000000176 -0.000000042 19 6 -0.000000308 -0.000001775 -0.000000874 20 6 -0.000000186 -0.000000538 -0.000000300 21 6 -0.000000087 -0.000000725 -0.000000346 22 6 -0.000000134 -0.000001104 -0.000000573 23 6 -0.000000405 -0.000001280 -0.000000769 24 6 -0.000000464 -0.000001135 -0.000000772 25 6 -0.000000353 -0.000000758 -0.000000567 26 6 0.000000022 0.000000566 0.000000242 27 6 -0.000000156 0.000000434 0.000000048 28 6 -0.000000155 0.000000606 0.000000144 29 6 -0.000000035 0.000000990 0.000000352 30 6 0.000000142 0.000001129 0.000000495 31 6 0.000000201 0.000000897 0.000000488 32 1 0.000000849 -0.000001041 0.000000245 33 1 0.000000811 0.000000210 0.000000703 34 1 -0.000000159 -0.000000104 -0.000000139 35 1 -0.000000010 0.000000873 0.000000330 36 1 0.000000002 0.000000133 0.000000049 37 1 0.000000050 -0.000000552 -0.000000191 38 1 -0.000000053 -0.000001252 -0.000000531 39 1 -0.000000579 -0.000001309 -0.000000922 40 1 -0.000000490 -0.000000603 -0.000000593 41 1 -0.000000250 0.000000153 -0.000000134 42 1 -0.000000050 0.000001136 0.000000410 43 1 0.000000237 0.000001403 0.000000725 44 1 0.000000601 0.000000458 0.000000560 45 1 0.000000463 0.000000023 0.000000383 46 1 -0.000000701 0.000000540 -0.000000296 47 1 -0.000000683 0.000000981 -0.000000114 48 1 -0.000000573 0.000000982 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000037 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= 3.05D-11 DEPred=-5.65D-12 R=-5.39D+00 Trust test=-5.39D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00175 0.00292 0.00323 0.00410 0.00582 Eigenvalues --- 0.00805 0.00963 0.01146 0.01405 0.01636 Eigenvalues --- 0.01806 0.01922 0.02045 0.02079 0.02081 Eigenvalues --- 0.02139 0.02151 0.02179 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02235 0.02239 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02422 Eigenvalues --- 0.02498 0.02519 0.03260 0.04655 0.04688 Eigenvalues --- 0.04955 0.05156 0.05477 0.05556 0.05596 Eigenvalues --- 0.05825 0.05975 0.06754 0.06915 0.07335 Eigenvalues --- 0.07447 0.08570 0.08613 0.09843 0.12760 Eigenvalues --- 0.15112 0.15587 0.15776 0.15835 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16017 0.16084 0.16179 0.16832 0.18368 Eigenvalues --- 0.19026 0.19417 0.20869 0.22028 0.22195 Eigenvalues --- 0.22428 0.22952 0.23272 0.23421 0.23995 Eigenvalues --- 0.24335 0.24630 0.24785 0.24937 0.25013 Eigenvalues --- 0.25127 0.25292 0.25815 0.26122 0.27069 Eigenvalues --- 0.27789 0.29549 0.29817 0.30770 0.31490 Eigenvalues --- 0.32905 0.33697 0.34456 0.34508 0.34555 Eigenvalues --- 0.34652 0.34692 0.34820 0.35336 0.35419 Eigenvalues --- 0.35425 0.35465 0.35490 0.35496 0.35662 Eigenvalues --- 0.35812 0.35964 0.36026 0.36583 0.37010 Eigenvalues --- 0.40283 0.40420 0.41053 0.42153 0.42450 Eigenvalues --- 0.42999 0.44479 0.45511 0.46011 0.46748 Eigenvalues --- 0.46866 0.46959 0.47583 0.47757 0.48091 Eigenvalues --- 0.48366 0.49050 0.49349 0.51199 0.51862 Eigenvalues --- 0.52610 0.54069 0.54394 0.56556 0.59608 Eigenvalues --- 0.63290 0.68259 1.26514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.95477521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75377046D-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 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.146059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976640 6.695426 2 9 0 -1.994690 10.815152 2.800198 3 9 0 2.387082 9.360048 -0.035985 4 8 0 1.081035 8.426382 4.479692 5 7 0 1.111795 11.204137 5.090489 6 7 0 2.122531 10.931651 5.940626 7 7 0 2.691090 12.623272 4.552741 8 7 0 -0.489726 7.380861 6.490458 9 7 0 3.765531 4.212336 11.970357 10 6 0 3.042667 11.807438 5.578795 11 6 0 1.467785 12.209663 4.271997 12 6 0 -0.110352 10.433935 5.116216 13 6 0 -0.055247 9.193683 4.184282 14 6 0 -1.352901 8.342861 4.379060 15 6 0 -1.366154 7.118960 3.456170 16 6 0 -1.476037 7.894209 5.808496 17 6 0 -2.183960 7.277366 8.050537 18 6 0 -0.864694 7.031788 7.769194 19 6 0 2.980422 4.692406 11.260080 20 6 0 0.122873 6.437168 8.679380 21 6 0 -0.115375 6.360293 10.059256 22 6 0 0.815475 5.786643 10.908687 23 6 0 2.015172 5.282107 10.387265 24 6 0 2.268676 5.360116 9.011570 25 6 0 1.328041 5.933130 8.170863 26 6 0 0.069024 9.646630 2.734899 27 6 0 1.185426 9.289387 1.978352 28 6 0 1.299993 9.719852 0.665844 29 6 0 0.336212 10.505668 0.054437 30 6 0 -0.782280 10.869039 0.796881 31 6 0 -0.894949 10.438594 2.108464 32 1 0 4.000097 11.862407 6.079610 33 1 0 0.813045 12.606187 3.508455 34 1 0 0.897913 7.979765 5.329481 35 1 0 -2.211506 8.977334 4.142490 36 1 0 -2.733954 7.070020 8.957334 37 1 0 -1.029252 6.766987 10.479619 38 1 0 0.623762 5.734141 11.974935 39 1 0 3.197049 4.969462 8.608816 40 1 0 1.518885 5.987222 7.104929 41 1 0 1.958332 8.675358 2.423478 42 1 0 0.459794 10.823366 -0.974723 43 1 0 -1.569053 11.481928 0.371086 44 1 0 -0.941556 11.084404 4.839244 45 1 0 -0.251312 10.109639 6.148736 46 1 0 -0.485280 6.498877 3.638163 47 1 0 -2.260629 6.517193 3.635757 48 1 0 -1.365676 7.427306 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916346 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634434 4.241110 4.792580 0.000000 5 N 5.441380 3.879046 5.595333 2.844282 0.000000 6 N 5.931234 5.179515 6.185450 3.081463 1.348543 7 N 7.626783 5.319516 5.638923 4.495720 2.190271 8 N 2.553702 5.260922 7.401869 2.757460 4.375183 9 N 9.342804 12.683421 13.135879 9.004153 10.161702 10 C 7.211640 5.837825 6.159972 4.060489 2.081029 11 C 6.590638 4.012429 5.246343 3.808665 1.344522 12 C 4.083904 3.009983 5.825426 2.419677 1.444825 13 C 4.031216 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712554 3.806205 5.595034 2.957311 5.049743 16 C 1.734623 4.225017 7.157536 2.930451 4.262398 17 C 1.713046 6.333863 9.519655 4.973064 5.919749 18 C 2.540638 6.346784 8.770157 4.068363 5.337646 19 C 8.183164 11.567601 12.236831 7.970189 9.162875 20 C 3.979676 7.629915 9.467177 4.744726 6.048314 21 C 4.695249 8.721900 10.824727 6.068909 7.046802 22 C 6.069246 9.946383 11.620027 6.954906 7.955406 23 C 6.759228 10.210641 11.198753 6.757107 7.996397 24 C 6.292590 9.301337 9.893014 5.599143 7.132029 25 C 4.977813 7.982401 8.956432 4.461172 6.108926 26 C 5.260876 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670760 29 C 7.835389 3.614981 2.350891 4.945814 5.143074 30 C 6.922487 2.342247 3.607710 4.796000 4.704772 31 C 5.602179 1.352672 4.066159 3.684594 3.674990 32 H 7.998989 6.912942 6.801773 4.784028 3.123134 33 H 6.771944 3.404822 5.057476 4.299522 2.134907 34 H 4.096819 4.775338 5.736814 0.977314 3.240284 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447720 7.244505 10.599482 6.036815 6.843479 37 H 4.419107 8.734600 11.356638 6.573129 7.301720 38 H 6.765909 10.809661 12.669597 7.977213 8.806511 39 H 7.118193 9.739934 9.729639 5.785973 7.456412 40 H 4.921999 7.361034 7.944958 3.610136 5.607129 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869087 4.502731 2.595567 5.990168 6.112028 43 H 7.364207 2.554670 4.507669 5.765411 5.434784 44 H 4.146788 2.310692 6.149885 3.359350 2.072127 45 H 3.494262 3.840551 6.765632 2.719230 2.043496 46 H 4.204414 4.648735 5.471392 2.622364 5.176812 47 H 3.462221 4.386494 6.569986 3.940044 5.954572 48 H 4.608843 3.468013 4.877593 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442332 6.430802 0.000000 9 N 9.176399 11.265846 7.627323 0.000000 10 C 1.320824 1.357194 5.736159 9.952898 0.000000 11 C 2.201438 1.321502 5.663104 11.335856 2.085608 12 C 2.431695 3.599831 3.369529 10.035438 3.470162 13 C 3.293630 4.409106 2.965391 10.001756 4.286427 14 C 4.606403 5.891175 2.475585 10.044271 5.723957 15 C 5.734114 6.925399 3.169168 10.357318 6.776804 16 C 4.710966 6.426967 1.304380 8.888125 5.982041 17 C 6.029212 8.036131 2.305425 7.756020 7.344978 18 C 5.241765 7.365722 1.377540 6.858430 6.547683 19 C 8.243831 10.390897 6.482207 1.162479 9.105195 20 C 5.630256 7.867195 2.461140 5.389747 6.854096 21 C 6.547416 8.799026 3.730686 4.829850 7.727817 22 C 7.270566 9.521317 4.875021 3.508335 8.343747 23 C 7.190374 9.401661 5.085704 2.591206 8.170501 24 C 6.363494 8.533055 4.248317 3.508902 7.345133 25 C 5.530857 7.727011 2.867745 4.831009 6.645770 26 C 4.018066 4.363505 4.421554 11.335317 4.647514 27 C 4.390309 4.473175 5.177617 11.501024 4.770023 28 C 5.474335 5.047075 6.526875 12.814196 5.615337 29 C 6.166005 5.501312 7.202011 13.905230 6.287928 30 C 5.907619 5.408153 6.683547 13.778275 6.194959 31 C 4.902423 4.858702 5.358713 12.559590 5.424182 32 H 2.100209 2.150289 6.357009 9.658132 1.081901 33 H 3.230214 2.148926 6.155777 12.279157 3.145715 34 H 3.253739 5.037953 1.905806 8.155856 4.394680 35 H 5.082964 6.123448 3.320573 10.941009 6.138306 36 H 6.899143 8.925814 3.349426 7.712845 8.199208 37 H 6.919583 9.124961 4.072018 5.633692 8.124331 38 H 8.103907 10.335518 5.833612 3.490935 9.145855 39 H 6.619783 8.676897 4.888210 3.492330 7.480828 40 H 5.115404 7.205892 2.520777 5.645355 6.206925 41 H 4.181883 4.544966 4.920268 10.692401 4.576214 42 H 7.113260 6.226653 8.275346 14.906667 7.112540 43 H 6.704504 6.077641 7.445160 14.691761 6.963774 44 H 3.259602 3.955543 4.080060 10.965161 4.116279 45 H 2.520742 4.186081 2.760407 9.208935 3.749354 46 H 5.634847 6.959454 2.985550 9.629285 6.662829 47 H 6.634150 7.914832 3.468622 10.540044 7.738671 48 H 6.076897 6.932248 4.175799 11.318447 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379860 1.552341 0.000000 14 C 4.787472 2.541636 1.563887 0.000000 15 C 5.883200 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965561 2.518997 1.503243 2.479218 17 C 7.206952 4.782679 4.811613 3.912248 4.669273 18 C 6.669425 4.379717 4.263870 3.667461 4.342952 19 C 10.374514 8.959080 8.918728 8.913583 9.256452 20 C 7.386170 5.359540 5.275984 4.929739 5.473935 21 C 8.379373 6.405328 6.522809 6.142205 6.763193 22 C 9.258853 7.483796 7.588393 7.339765 7.878743 23 C 9.256737 7.670928 7.619978 7.537285 7.927640 24 C 8.367872 6.824749 6.587835 6.593387 6.867896 25 C 7.390233 5.626463 5.332684 5.231829 5.558166 26 C 3.299748 2.514497 1.523586 2.534748 2.994843 27 C 3.724049 3.582628 2.532698 3.619726 3.661320 28 C 4.385391 4.722796 3.806959 4.766751 4.653912 29 C 4.687416 5.081946 4.350881 5.121835 5.093096 30 C 4.351608 4.392888 3.848361 4.420316 4.634202 31 C 3.660610 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211543 6.628248 7.627541 33 H 1.081162 2.855913 3.585507 4.860578 5.904346 34 H 4.397166 2.661772 1.921872 2.470082 3.062071 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125449 5.740505 5.870898 4.948538 5.668869 37 H 8.625108 6.561782 6.816804 6.309117 7.040329 38 H 10.098516 8.346796 8.551243 8.271030 8.857023 39 H 8.615037 7.279947 6.928057 7.069138 7.210613 40 H 6.837169 5.136404 4.614050 4.607228 4.787246 41 H 4.018578 3.823988 2.724626 3.859937 3.813271 42 H 5.519595 6.129948 5.434746 6.172662 6.057187 43 H 4.996908 5.073693 4.697673 5.095519 5.347373 44 H 2.718989 1.091202 2.188457 2.810165 4.221128 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068714 4.220177 2.783012 2.168404 1.092503 47 H 6.834477 4.707049 3.511151 2.170146 1.092913 48 H 5.862982 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719456 3.025727 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240622 5.749204 10.281016 6.755768 27 C 4.868256 7.229968 6.544738 10.512123 7.359888 28 C 6.122596 8.522755 7.897413 11.846387 8.739472 29 C 6.573672 8.983920 8.545612 12.897764 9.538755 30 C 5.869174 8.214643 7.958922 12.719563 9.088156 31 C 4.527890 6.852966 6.606898 11.479950 7.760432 32 H 6.768171 7.946680 7.060862 8.904265 7.157157 33 H 5.721260 7.616357 7.214058 11.287744 8.079084 34 H 2.423306 4.170785 3.155573 7.093348 3.768569 35 H 2.118879 4.261864 4.330361 9.796776 5.699573 36 H 3.489531 1.080632 2.215237 6.603770 2.939255 37 H 4.825934 2.737568 2.728297 4.581538 2.162645 38 H 6.862946 5.066137 4.646251 2.673963 3.406732 39 H 6.183338 5.881612 4.632052 2.674488 3.407301 40 H 3.779800 4.033572 2.685854 4.591071 2.151789 41 H 4.885020 7.125781 6.264780 9.746493 6.893091 42 H 7.638027 10.050814 9.622183 13.915195 10.609144 43 H 6.515044 8.776698 8.662093 13.614901 9.866101 44 H 3.376753 5.133177 5.001420 9.872522 6.121801 45 H 2.554182 3.920938 3.532038 8.118889 4.475624 46 H 2.763856 4.791723 4.182507 8.565516 5.078142 47 H 2.689340 4.480405 4.393033 9.430205 5.579034 48 H 3.434342 5.703702 5.399226 10.233796 6.521387 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029958 9.070143 9.021932 7.912602 6.702605 27 C 8.693256 9.599842 9.351823 8.128884 7.044998 28 C 10.076016 10.982746 10.710326 9.465558 8.406268 29 C 10.839026 11.845406 11.699224 10.509108 9.368468 30 C 10.323040 11.429445 11.446179 10.350734 9.120980 31 C 8.969692 10.100006 10.178247 9.135225 7.873599 32 H 7.940274 8.389083 8.111484 7.339891 6.831511 33 H 9.098690 10.063281 10.119550 9.214591 8.156774 34 H 5.101001 5.995342 5.840103 4.722217 3.528055 35 H 6.800794 8.069978 8.397423 7.540838 6.166308 36 H 2.928294 4.248915 5.272147 5.287062 4.290788 37 H 1.085024 2.132649 3.388497 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244082 9.036015 8.656748 7.381741 6.399180 42 H 11.916314 12.911643 12.736543 11.525849 10.407209 43 H 11.054635 12.213242 12.312932 11.263334 10.000941 44 H 7.088605 8.245700 8.555082 7.776977 6.541129 45 H 5.419248 6.517934 6.812279 6.091316 4.901692 46 H 6.433233 7.420227 7.299533 6.144474 4.914629 47 H 6.774074 7.930425 8.086456 7.124100 5.812647 48 H 7.825989 8.928257 8.927676 7.816084 6.534617 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600279 6.417941 7.181052 7.194799 33 H 3.148163 3.671654 4.080256 4.070601 3.593797 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294813 8.306222 9.593912 10.024529 9.210569 37 H 8.335421 9.139959 10.509756 11.159151 10.518710 38 H 10.049556 10.624826 12.009942 12.843225 12.381156 39 H 8.134086 8.165258 9.447530 10.583543 10.567233 40 H 5.881371 6.107150 7.445955 8.457216 8.301745 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991346 4.929890 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321369 3.651463 4.732500 5.438043 5.221055 47 H 4.004023 4.723065 5.635195 5.956288 5.402157 48 H 2.662845 3.187463 3.923783 4.232162 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462099 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026048 4.972637 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850875 8.751898 8.539358 5.213387 5.205144 37 H 9.141935 8.403437 9.278332 5.631049 6.814878 38 H 11.035652 9.149325 10.906059 7.019975 8.938917 39 H 9.429233 7.386099 9.487715 5.010189 8.078587 40 H 7.113787 6.459527 7.565945 2.740081 5.624288 41 H 3.368894 5.262451 4.235596 3.170677 4.520369 42 H 3.389605 7.960965 4.837574 6.929719 6.060490 43 H 2.135754 7.984200 4.096515 6.552613 4.572660 44 H 2.806492 5.154002 2.676836 3.641807 2.556948 45 H 4.104422 4.599071 3.786382 2.555046 3.024814 46 H 4.246078 7.405858 6.245135 2.639472 3.062180 47 H 4.424374 8.587224 6.821988 3.870943 2.512266 48 H 3.062525 7.870427 5.725296 3.736989 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707945 2.456663 0.000000 39 H 6.301635 4.959095 4.305496 0.000000 40 H 4.763454 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801644 10.082766 7.316180 5.416195 42 H 11.087533 12.242280 13.914767 11.558762 9.475797 43 H 9.723455 11.167117 13.133728 11.532048 9.223436 44 H 6.023839 7.103634 9.055033 8.290370 6.096585 45 H 4.826077 5.525854 7.338619 6.660676 4.587180 46 H 5.803130 6.868283 8.444914 6.372289 4.036946 47 H 5.371112 6.958242 8.858599 7.544073 5.157591 48 H 6.700436 8.105738 9.917367 8.081565 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986162 4.529483 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490526 6.393206 6.056331 4.762126 4.404013 47 H 4.891515 6.870250 5.982051 4.903850 4.822664 48 H 3.550621 5.129057 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592276886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000005 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2030 957. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2789 367. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000046 0.000000583 0.000000269 2 9 0.000000354 0.000001054 0.000000620 3 9 -0.000000306 0.000000469 -0.000000058 4 8 -0.000000079 -0.000000000 -0.000000116 5 7 0.000000679 -0.000000163 0.000000503 6 7 0.000000535 -0.000000457 0.000000180 7 7 0.000001080 -0.000000356 0.000000485 8 7 -0.000000086 -0.000000052 -0.000000050 9 7 -0.000000430 -0.000002049 -0.000001104 10 6 0.000000818 -0.000000769 0.000000375 11 6 0.000000656 -0.000000220 0.000000587 12 6 0.000000549 0.000000255 0.000000358 13 6 0.000000045 0.000000385 0.000000178 14 6 -0.000000178 0.000000547 0.000000086 15 6 -0.000000557 0.000000834 -0.000000076 16 6 -0.000000211 0.000000422 0.000000150 17 6 -0.000000046 0.000000164 -0.000000046 18 6 -0.000000121 -0.000000074 -0.000000207 19 6 -0.000000407 -0.000001704 -0.000000965 20 6 -0.000000214 -0.000000530 -0.000000411 21 6 -0.000000117 -0.000000715 -0.000000381 22 6 -0.000000181 -0.000001121 -0.000000515 23 6 -0.000000302 -0.000001332 -0.000000753 24 6 -0.000000429 -0.000001117 -0.000000777 25 6 -0.000000424 -0.000000714 -0.000000572 26 6 0.000000005 0.000000556 0.000000223 27 6 -0.000000119 0.000000397 0.000000051 28 6 -0.000000201 0.000000659 0.000000110 29 6 -0.000000018 0.000000972 0.000000369 30 6 0.000000133 0.000001119 0.000000575 31 6 0.000000078 0.000000959 0.000000438 32 1 0.000000930 -0.000001031 0.000000254 33 1 0.000000825 0.000000267 0.000000670 34 1 -0.000000150 -0.000000159 -0.000000107 35 1 -0.000000014 0.000000888 0.000000328 36 1 -0.000000040 0.000000133 0.000000019 37 1 0.000000048 -0.000000595 -0.000000183 38 1 -0.000000074 -0.000001268 -0.000000530 39 1 -0.000000581 -0.000001270 -0.000000919 40 1 -0.000000461 -0.000000585 -0.000000558 41 1 -0.000000265 0.000000135 -0.000000123 42 1 -0.000000052 0.000001138 0.000000405 43 1 0.000000254 0.000001399 0.000000722 44 1 0.000000566 0.000000419 0.000000616 45 1 0.000000471 0.000000027 0.000000316 46 1 -0.000000668 0.000000535 -0.000000281 47 1 -0.000000679 0.000000980 -0.000000113 48 1 -0.000000572 0.000000984 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000038 Search for a local minimum. Step number 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= -2.00D-11 DEPred=-6.15D-12 R= 3.26D+00 Trust test= 3.26D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00175 0.00297 0.00323 0.00413 0.00597 Eigenvalues --- 0.00803 0.00958 0.01139 0.01408 0.01636 Eigenvalues --- 0.01807 0.01923 0.02045 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02235 0.02239 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02419 Eigenvalues --- 0.02497 0.02519 0.03257 0.04651 0.04688 Eigenvalues --- 0.04929 0.05153 0.05477 0.05557 0.05595 Eigenvalues --- 0.05808 0.05962 0.06755 0.06907 0.07328 Eigenvalues --- 0.07452 0.08561 0.08616 0.09824 0.12767 Eigenvalues --- 0.15143 0.15585 0.15769 0.15832 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16085 0.16181 0.16854 0.18318 Eigenvalues --- 0.19022 0.19418 0.20865 0.22022 0.22100 Eigenvalues --- 0.22375 0.22951 0.23277 0.23417 0.23998 Eigenvalues --- 0.24327 0.24626 0.24785 0.24940 0.25013 Eigenvalues --- 0.25128 0.25290 0.25817 0.26103 0.27101 Eigenvalues --- 0.27797 0.29549 0.29823 0.30784 0.31491 Eigenvalues --- 0.32899 0.33703 0.34454 0.34507 0.34552 Eigenvalues --- 0.34643 0.34687 0.34819 0.35336 0.35419 Eigenvalues --- 0.35424 0.35465 0.35491 0.35496 0.35663 Eigenvalues --- 0.35811 0.35964 0.36025 0.36585 0.37014 Eigenvalues --- 0.40266 0.40421 0.41050 0.42157 0.42447 Eigenvalues --- 0.42996 0.44486 0.45510 0.45971 0.46737 Eigenvalues --- 0.46871 0.46959 0.47586 0.47769 0.48091 Eigenvalues --- 0.48367 0.49068 0.49354 0.51187 0.51831 Eigenvalues --- 0.52568 0.54062 0.54382 0.56563 0.59618 Eigenvalues --- 0.63298 0.68246 1.26495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.74173227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74651544D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 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0.00000 0.01500 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.028981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976627 6.695423 2 9 0 -1.994689 10.815162 2.800201 3 9 0 2.387069 9.360036 -0.035991 4 8 0 1.081031 8.426380 4.479690 5 7 0 1.111806 11.204130 5.090490 6 7 0 2.122534 10.931641 5.940635 7 7 0 2.691119 12.623242 4.552738 8 7 0 -0.489728 7.380868 6.490460 9 7 0 3.765542 4.212364 11.970361 10 6 0 3.042681 11.807415 5.578801 11 6 0 1.467810 12.209643 4.271990 12 6 0 -0.110348 10.433937 5.116216 13 6 0 -0.055250 9.193685 4.184282 14 6 0 -1.352906 8.342868 4.379062 15 6 0 -1.366166 7.118968 3.456170 16 6 0 -1.476041 7.894212 5.808497 17 6 0 -2.183967 7.277352 8.050533 18 6 0 -0.864697 7.031785 7.769193 19 6 0 2.980430 4.692427 11.260084 20 6 0 0.122871 6.437170 8.679379 21 6 0 -0.115394 6.360258 10.059251 22 6 0 0.815459 5.786614 10.908683 23 6 0 2.015177 5.282121 10.387267 24 6 0 2.268698 5.360166 9.011577 25 6 0 1.328060 5.933174 8.170869 26 6 0 0.069020 9.646631 2.734899 27 6 0 1.185418 9.289382 1.978348 28 6 0 1.299984 9.719845 0.665840 29 6 0 0.336205 10.505667 0.054436 30 6 0 -0.782283 10.869044 0.796882 31 6 0 -0.894951 10.438599 2.108466 32 1 0 4.000109 11.862378 6.079621 33 1 0 0.813079 12.606167 3.508441 34 1 0 0.897909 7.979765 5.329480 35 1 0 -2.211509 8.977344 4.142496 36 1 0 -2.733963 7.070000 8.957327 37 1 0 -1.029289 6.766916 10.479610 38 1 0 0.623731 5.734083 11.974927 39 1 0 3.197087 4.969547 8.608828 40 1 0 1.518917 5.987293 7.104939 41 1 0 1.958321 8.675349 2.423473 42 1 0 0.459786 10.823363 -0.974725 43 1 0 -1.569054 11.481936 0.371089 44 1 0 -0.941547 11.084412 4.839244 45 1 0 -0.251310 10.109642 6.148736 46 1 0 -0.485293 6.498882 3.638158 47 1 0 -2.260641 6.517203 3.635759 48 1 0 -1.365691 7.427315 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441395 3.879050 5.595337 2.844278 0.000000 6 N 5.931242 5.179519 6.185466 3.081464 1.348543 7 N 7.626799 5.319524 5.638918 4.495705 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683416 13.135875 9.004149 10.161679 10 C 7.211651 5.837832 6.159982 4.060482 2.081029 11 C 6.590656 4.012436 5.246332 3.808650 1.344522 12 C 4.083920 3.009983 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712545 3.806204 5.595029 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333870 9.519654 4.973067 5.919759 18 C 2.540638 6.346786 8.770156 4.068364 5.337646 19 C 8.183165 11.567597 12.236828 7.970186 9.162855 20 C 3.979676 7.629916 9.467176 4.744726 6.048307 21 C 4.695247 8.721911 10.824736 6.068921 7.046822 22 C 6.069245 9.946391 11.620034 6.954915 7.955417 23 C 6.759229 10.210638 11.198750 6.757105 7.996381 24 C 6.292592 9.301325 9.893001 5.599127 7.131986 25 C 4.977815 7.982390 8.956419 4.461155 6.108885 26 C 5.260880 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143078 30 C 6.922492 2.342247 3.607710 4.796000 4.704777 31 C 5.602185 1.352672 4.066159 3.684594 3.674994 32 H 7.998996 6.912949 6.801789 4.784023 3.123134 33 H 6.771967 3.404829 5.057451 4.299505 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240277 35 H 2.843564 2.286119 6.225201 3.355306 4.111167 36 H 2.447719 7.244513 10.599481 6.036818 6.843492 37 H 4.419104 8.734622 11.356656 6.573151 7.301764 38 H 6.765908 10.809675 12.669611 7.977228 8.806537 39 H 7.118196 9.739913 9.729616 5.785947 7.456348 40 H 4.922003 7.361013 7.944933 3.610100 5.607060 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112033 43 H 7.364213 2.554670 4.507669 5.765411 5.434789 44 H 4.146809 2.310692 6.149884 3.359350 2.072128 45 H 3.494277 3.840548 6.765634 2.719231 2.043495 46 H 4.204405 4.648733 5.471384 2.622364 5.176808 47 H 3.462206 4.386495 6.569982 3.940044 5.954571 48 H 4.608835 3.468011 4.877589 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442320 6.430789 0.000000 9 N 9.176369 11.265806 7.627323 0.000000 10 C 1.320824 1.357194 5.736145 9.952857 0.000000 11 C 2.201438 1.321502 5.663095 11.335827 2.085608 12 C 2.431695 3.599831 3.369527 10.035428 3.470162 13 C 3.293632 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734115 6.925392 3.169173 10.357328 6.776801 16 C 4.710963 6.426965 1.304381 8.888125 5.982037 17 C 6.029216 8.036141 2.305425 7.756021 7.344983 18 C 5.241760 7.365718 1.377540 6.858431 6.547676 19 C 8.243804 10.390862 6.482208 1.162479 9.105158 20 C 5.630243 7.867182 2.461140 5.389747 6.854080 21 C 6.547431 8.799044 3.730689 4.829850 7.727832 22 C 7.270574 9.521325 4.875023 3.508335 8.343753 23 C 7.190350 9.401632 5.085704 2.591206 8.170469 24 C 6.363440 8.532992 4.248315 3.508902 7.345068 25 C 5.530805 7.726954 2.867742 4.831009 6.645709 26 C 4.018074 4.363503 4.421553 11.335312 4.647519 27 C 4.390321 4.473169 5.177615 11.501020 4.770029 28 C 5.474349 5.047072 6.526874 12.814192 5.615347 29 C 6.166017 5.501315 7.202010 13.905225 6.287939 30 C 5.907629 5.408159 6.683547 13.778271 6.194969 31 C 4.902431 4.858706 5.358713 12.559585 5.424190 32 H 2.100209 2.150289 6.356994 9.658082 1.081901 33 H 3.230214 2.148926 6.155770 12.279131 3.145715 34 H 3.253734 5.037937 1.905805 8.155853 4.394668 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899149 8.925828 3.349426 7.712848 8.199217 37 H 6.919625 9.125010 4.072024 5.633691 8.124377 38 H 8.103930 10.335545 5.833615 3.490935 9.145879 39 H 6.619704 8.676804 4.888206 3.492330 7.480732 40 H 5.115322 7.205803 2.520772 5.645355 6.206832 41 H 4.181895 4.544955 4.920266 10.692397 4.576217 42 H 7.113274 6.226657 8.275346 14.906663 7.112553 43 H 6.704513 6.077651 7.445160 14.691756 6.963785 44 H 3.259601 3.955547 4.080060 10.965152 4.116279 45 H 2.520738 4.186082 2.760404 9.208926 3.749352 46 H 5.634848 6.959442 2.985556 9.629298 6.662823 47 H 6.634149 7.914827 3.468627 10.540056 7.738668 48 H 6.076900 6.932243 4.175804 11.318457 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206966 4.782691 4.811617 3.912248 4.669267 18 C 6.669425 4.379722 4.263872 3.667461 4.342953 19 C 10.374488 8.959071 8.918724 8.913584 9.256461 20 C 7.386162 5.359540 5.275984 4.929740 5.473938 21 C 8.379393 6.405348 6.522821 6.142209 6.763191 22 C 9.258864 7.483809 7.588401 7.339768 7.878744 23 C 9.256716 7.670922 7.619975 7.537286 7.927648 24 C 8.367822 6.824724 6.587820 6.593385 6.867909 25 C 7.390187 5.626437 5.332669 5.231826 5.558179 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724039 3.582629 2.532698 3.619725 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653908 29 C 4.687412 5.081946 4.350881 5.121835 5.093093 30 C 4.351609 4.392888 3.848361 4.420316 4.634199 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211542 6.628245 7.627539 33 H 1.081162 2.855914 3.585498 4.860576 5.904337 34 H 4.397151 2.661771 1.921872 2.470083 3.062074 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125467 5.740519 5.870903 4.948537 5.668862 37 H 8.625156 6.561821 6.816826 6.309124 7.040323 38 H 10.098543 8.346820 8.551258 8.271035 8.857021 39 H 8.614962 7.279906 6.928034 7.069135 7.210630 40 H 6.837094 5.136357 4.614021 4.607223 4.787265 41 H 4.018564 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057184 43 H 4.996912 5.073692 4.697673 5.095519 5.347371 44 H 2.718994 1.091202 2.188458 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068702 4.220177 2.783011 2.168403 1.092503 47 H 6.834473 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942209 3.762445 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749205 10.281013 6.755767 27 C 4.868255 7.229968 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846384 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214646 7.958923 12.719559 9.088156 31 C 4.527892 6.852970 6.606900 11.479947 7.760432 32 H 6.768166 7.946682 7.060851 8.904220 7.157137 33 H 5.721263 7.616374 7.214061 11.287722 8.079079 34 H 2.423307 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825938 2.737562 2.728298 4.581538 2.162646 38 H 6.862948 5.066134 4.646251 2.673963 3.406732 39 H 6.183336 5.881616 4.632053 2.674489 3.407301 40 H 3.779798 4.033578 2.685855 4.591070 2.151789 41 H 4.885019 7.125780 6.264779 9.746489 6.893089 42 H 7.638027 10.050816 9.622183 13.915192 10.609144 43 H 6.515046 8.776702 8.662095 13.614897 9.866102 44 H 3.376760 5.133194 5.001428 9.872515 6.121804 45 H 2.554185 3.920952 3.532043 8.118882 4.475625 46 H 2.763856 4.791717 4.182509 8.565527 5.078147 47 H 2.689339 4.480394 4.393032 9.430215 5.579036 48 H 3.434342 5.703697 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029969 9.070152 9.021930 7.912589 6.702591 27 C 8.693266 9.599850 9.351821 8.128871 7.044983 28 C 10.076025 10.982754 10.710324 9.465544 8.406255 29 C 10.839035 11.845414 11.699221 10.509095 9.368456 30 C 10.323051 11.429453 11.446177 10.350721 9.120967 31 C 8.969703 10.100014 10.178245 9.135212 7.873587 32 H 7.940286 8.389085 8.111446 7.339817 6.831444 33 H 9.098712 10.063295 10.119533 9.214547 8.156733 34 H 5.101012 5.995349 5.840101 4.722203 3.528039 35 H 6.800797 8.069980 8.397423 7.540834 6.166305 36 H 2.928288 4.248913 5.272150 5.287068 4.290795 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244091 9.036023 8.656745 7.381726 6.399165 42 H 11.916324 12.911651 12.736541 11.525837 10.407197 43 H 11.054646 12.213250 12.312930 11.263323 10.000930 44 H 7.088627 8.245715 8.555077 7.776955 6.541108 45 H 5.419270 6.517950 6.812273 6.091291 4.901665 46 H 6.433232 7.420229 7.299543 6.144491 4.914646 47 H 6.774066 7.930421 8.086465 7.124119 5.812666 48 H 7.825988 8.928259 8.927684 7.816096 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616954 5.600289 6.417955 7.181067 7.194812 33 H 3.148150 3.671633 4.080234 4.070585 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294817 8.306223 9.593912 10.024531 9.210573 37 H 8.335442 9.139979 10.509775 11.159171 10.518730 38 H 10.049570 10.624840 12.009956 12.843239 12.381170 39 H 8.134063 8.165234 9.447507 10.583521 10.567212 40 H 5.881344 6.107122 7.445929 8.457192 8.301722 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732493 5.438037 5.221050 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187460 3.923780 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462108 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026036 4.972623 0.000000 35 H 2.829464 7.117590 4.766395 3.474561 0.000000 36 H 7.850880 8.751903 8.539380 5.213390 5.205144 37 H 9.141956 8.403480 9.278382 5.631069 6.814885 38 H 11.035666 9.149347 10.906089 7.019987 8.938921 39 H 9.429211 7.385991 9.487646 5.010166 8.078582 40 H 7.113763 6.459428 7.565877 2.740046 5.624282 41 H 3.368894 5.262458 4.235572 3.170676 4.520368 42 H 3.389605 7.960982 4.837560 6.929719 6.060491 43 H 2.135754 7.984213 4.096514 6.552614 4.572662 44 H 2.806491 5.154002 2.676843 3.641807 2.556951 45 H 4.104421 4.599068 3.786386 2.555046 3.024811 46 H 4.246075 7.405853 6.245120 2.639476 3.062180 47 H 4.424373 8.587220 6.821983 3.870946 2.512267 48 H 3.062523 7.870428 5.725285 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305454 0.000000 38 H 4.707939 2.456662 0.000000 39 H 6.301643 4.959094 4.305496 0.000000 40 H 4.763463 4.299950 4.958050 2.472599 0.000000 41 H 8.202799 8.801663 10.082779 7.316155 5.416164 42 H 11.087534 12.242299 13.914781 11.558740 9.475774 43 H 9.723460 11.167137 13.133742 11.532028 9.223416 44 H 6.023858 7.103675 9.055058 8.290334 6.096546 45 H 4.826093 5.525897 7.338645 6.660637 4.587133 46 H 5.803124 6.868278 8.444913 6.372311 4.036973 47 H 5.371099 6.958225 8.858589 7.544101 5.157623 48 H 6.700429 8.105734 9.917367 8.081581 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772391 0.000000 46 H 3.490519 6.393200 6.056327 4.762127 4.404014 47 H 4.891511 6.870247 5.982051 4.903853 4.822664 48 H 3.550618 5.129053 4.541984 4.412032 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595541405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000013 -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 3.89D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2965 2785. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000017 0.000000617 0.000000179 2 9 0.000000295 0.000001071 0.000000651 3 9 -0.000000327 0.000000498 -0.000000059 4 8 -0.000000155 -0.000000012 -0.000000139 5 7 0.000000663 -0.000000029 0.000000288 6 7 0.000000731 -0.000000576 0.000000361 7 7 0.000000791 -0.000000421 0.000000448 8 7 -0.000000314 0.000000097 -0.000000191 9 7 -0.000000419 -0.000002064 -0.000001093 10 6 0.000000840 -0.000000766 0.000000359 11 6 0.000000849 0.000000020 0.000000588 12 6 0.000000394 0.000000071 0.000000400 13 6 0.000000076 0.000000349 0.000000113 14 6 -0.000000133 0.000000642 0.000000166 15 6 -0.000000532 0.000000753 -0.000000098 16 6 -0.000000015 0.000000370 -0.000000022 17 6 -0.000000060 0.000000187 0.000000046 18 6 -0.000000152 -0.000000200 -0.000000065 19 6 -0.000000583 -0.000001609 -0.000001123 20 6 -0.000000212 -0.000000522 -0.000000314 21 6 -0.000000065 -0.000000735 -0.000000335 22 6 0.000000026 -0.000001161 -0.000000615 23 6 -0.000000326 -0.000001330 -0.000000675 24 6 -0.000000493 -0.000001152 -0.000000635 25 6 -0.000000322 -0.000000784 -0.000000541 26 6 0.000000038 0.000000558 0.000000218 27 6 -0.000000192 0.000000447 0.000000075 28 6 -0.000000156 0.000000588 0.000000188 29 6 -0.000000027 0.000001000 0.000000325 30 6 0.000000123 0.000001138 0.000000506 31 6 0.000000217 0.000000867 0.000000528 32 1 0.000000896 -0.000001019 0.000000249 33 1 0.000000862 0.000000209 0.000000741 34 1 -0.000000170 -0.000000102 -0.000000125 35 1 -0.000000014 0.000000876 0.000000333 36 1 -0.000000003 0.000000125 0.000000065 37 1 0.000000039 -0.000000533 -0.000000188 38 1 -0.000000061 -0.000001233 -0.000000564 39 1 -0.000000615 -0.000001303 -0.000000929 40 1 -0.000000500 -0.000000612 -0.000000602 41 1 -0.000000260 0.000000162 -0.000000146 42 1 -0.000000048 0.000001139 0.000000402 43 1 0.000000232 0.000001408 0.000000719 44 1 0.000000604 0.000000440 0.000000560 45 1 0.000000458 0.000000032 0.000000379 46 1 -0.000000704 0.000000544 -0.000000298 47 1 -0.000000689 0.000000976 -0.000000115 48 1 -0.000000573 0.000000980 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000048 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= -2.73D-12 DEPred=-1.03D-11 R= 2.65D-01 Trust test= 2.65D-01 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00176 0.00290 0.00323 0.00409 0.00578 Eigenvalues --- 0.00807 0.00964 0.01148 0.01405 0.01636 Eigenvalues --- 0.01806 0.01922 0.02046 0.02079 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02235 0.02239 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02423 Eigenvalues --- 0.02498 0.02519 0.03261 0.04656 0.04688 Eigenvalues --- 0.04962 0.05156 0.05478 0.05556 0.05596 Eigenvalues --- 0.05832 0.05983 0.06754 0.06917 0.07340 Eigenvalues --- 0.07447 0.08574 0.08615 0.09847 0.12760 Eigenvalues --- 0.15105 0.15587 0.15775 0.15838 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16085 0.16180 0.16835 0.18387 Eigenvalues --- 0.19031 0.19416 0.20875 0.22028 0.22205 Eigenvalues --- 0.22444 0.22954 0.23276 0.23426 0.23994 Eigenvalues --- 0.24339 0.24620 0.24786 0.24938 0.25014 Eigenvalues --- 0.25129 0.25291 0.25815 0.26122 0.27057 Eigenvalues --- 0.27786 0.29549 0.29815 0.30765 0.31489 Eigenvalues --- 0.32904 0.33701 0.34456 0.34507 0.34555 Eigenvalues --- 0.34654 0.34692 0.34820 0.35336 0.35419 Eigenvalues --- 0.35425 0.35465 0.35491 0.35496 0.35663 Eigenvalues --- 0.35815 0.35964 0.36025 0.36593 0.37016 Eigenvalues --- 0.40282 0.40421 0.41008 0.42148 0.42454 Eigenvalues --- 0.43005 0.44473 0.45510 0.46079 0.46759 Eigenvalues --- 0.46872 0.46962 0.47581 0.47772 0.48088 Eigenvalues --- 0.48354 0.49074 0.49367 0.51190 0.51863 Eigenvalues --- 0.52616 0.54065 0.54400 0.56551 0.59619 Eigenvalues --- 0.63296 0.68263 1.26502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.30989593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76267286D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 0.00000 0.00000 0.00000 0.00000 -0.82493 D7 -2.92424 -0.00000 0.00000 0.00000 0.00000 -2.92423 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13408 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0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.741384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976639 6.695425 2 9 0 -1.994690 10.815151 2.800198 3 9 0 2.387084 9.360053 -0.035984 4 8 0 1.081037 8.426382 4.479692 5 7 0 1.111793 11.204138 5.090489 6 7 0 2.122531 10.931651 5.940623 7 7 0 2.691083 12.623279 4.552744 8 7 0 -0.489725 7.380858 6.490457 9 7 0 3.765528 4.212333 11.970358 10 6 0 3.042664 11.807443 5.578793 11 6 0 1.467777 12.209668 4.272000 12 6 0 -0.110353 10.433933 5.116217 13 6 0 -0.055246 9.193682 4.184282 14 6 0 -1.352900 8.342859 4.379058 15 6 0 -1.366151 7.118958 3.456169 16 6 0 -1.476036 7.894207 5.808495 17 6 0 -2.183959 7.277366 8.050536 18 6 0 -0.864693 7.031787 7.769193 19 6 0 2.980419 4.692403 11.260081 20 6 0 0.122873 6.437167 8.679379 21 6 0 -0.115368 6.360306 10.059258 22 6 0 0.815481 5.786655 10.908689 23 6 0 2.015171 5.282105 10.387265 24 6 0 2.268669 5.360100 9.011568 25 6 0 1.328035 5.933115 8.170861 26 6 0 0.069025 9.646631 2.734899 27 6 0 1.185428 9.289389 1.978352 28 6 0 1.299995 9.719854 0.665845 29 6 0 0.336213 10.505670 0.054438 30 6 0 -0.782279 10.869040 0.796881 31 6 0 -0.894948 10.438594 2.108465 32 1 0 4.000095 11.862413 6.079607 33 1 0 0.813035 12.606193 3.508461 34 1 0 0.897914 7.979764 5.329480 35 1 0 -2.211504 8.977331 4.142488 36 1 0 -2.733953 7.070021 8.957334 37 1 0 -1.029240 6.767012 10.479621 38 1 0 0.623772 5.734165 11.974938 39 1 0 3.197037 4.969435 8.608814 40 1 0 1.518874 5.987197 7.104925 41 1 0 1.958334 8.675360 2.423479 42 1 0 0.459795 10.823369 -0.974722 43 1 0 -1.569052 11.481928 0.371087 44 1 0 -0.941558 11.084401 4.839245 45 1 0 -0.251311 10.109637 6.148737 46 1 0 -0.485277 6.498875 3.638162 47 1 0 -2.260625 6.517191 3.635755 48 1 0 -1.365672 7.427303 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916344 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634433 4.241110 4.792581 0.000000 5 N 5.441378 3.879044 5.595332 2.844283 0.000000 6 N 5.931234 5.179513 6.185446 3.081461 1.348543 7 N 7.626780 5.319512 5.638926 4.495724 2.190271 8 N 2.553702 5.260922 7.401870 2.757461 4.375184 9 N 9.342803 12.683421 13.135881 9.004154 10.161705 10 C 7.211639 5.837823 6.159970 4.060490 2.081029 11 C 6.590634 4.012426 5.246347 3.808669 1.344522 12 C 4.083901 3.009983 5.825426 2.419677 1.444825 13 C 4.031215 2.882064 4.878862 1.402553 2.495021 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712555 3.806206 5.595034 2.957311 5.049744 16 C 1.734623 4.225017 7.157536 2.930451 4.262398 17 C 1.713047 6.333861 9.519655 4.973064 5.919747 18 C 2.540638 6.346782 8.770157 4.068363 5.337646 19 C 8.183163 11.567600 12.236833 7.970190 9.162878 20 C 3.979676 7.629914 9.467178 4.744726 6.048314 21 C 4.695249 8.721894 10.824724 6.068905 7.046793 22 C 6.069246 9.946379 11.620024 6.954903 7.955399 23 C 6.759227 10.210640 11.198754 6.757108 7.996400 24 C 6.292589 9.301341 9.893020 5.599148 7.132041 25 C 4.977813 7.982406 8.956438 4.461179 6.108939 26 C 5.260875 2.372472 3.623992 2.357430 3.010315 27 C 6.418399 3.621675 2.346598 2.648090 3.654734 28 C 7.588175 4.075548 1.343050 4.033168 4.670759 29 C 7.835388 3.614981 2.350891 4.945814 5.143072 30 C 6.922486 2.342247 3.607710 4.796000 4.704771 31 C 5.602178 1.352672 4.066159 3.684594 3.674988 32 H 7.998988 6.912939 6.801769 4.784029 3.123134 33 H 6.771938 3.404819 5.057485 4.299527 2.134907 34 H 4.096819 4.775338 5.736814 0.977314 3.240286 35 H 2.843562 2.286118 6.225201 3.355306 4.111166 36 H 2.447720 7.244503 10.599482 6.036815 6.843477 37 H 4.419107 8.734590 11.356632 6.573122 7.301702 38 H 6.765910 10.809654 12.669593 7.977208 8.806498 39 H 7.118193 9.739941 9.729649 5.785982 7.456432 40 H 4.921998 7.361043 7.944969 3.610149 5.607151 41 H 6.555293 4.510767 2.588742 2.249368 3.771511 42 H 8.869087 4.502731 2.595567 5.990168 6.112027 43 H 7.364206 2.554670 4.507669 5.765411 5.434782 44 H 4.146783 2.310692 6.149886 3.359350 2.072127 45 H 3.494259 3.840551 6.765632 2.719229 2.043496 46 H 4.204415 4.648736 5.471393 2.622364 5.176813 47 H 3.462223 4.386495 6.569987 3.940044 5.954572 48 H 4.608845 3.468015 4.877593 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442334 6.430805 0.000000 9 N 9.176404 11.265854 7.627322 0.000000 10 C 1.320824 1.357194 5.736162 9.952906 0.000000 11 C 2.201438 1.321502 5.663106 11.335861 2.085608 12 C 2.431695 3.599831 3.369529 10.035438 3.470162 13 C 3.293628 4.409107 2.965391 10.001757 4.286427 14 C 4.606403 5.891176 2.475585 10.044271 5.723957 15 C 5.734113 6.925401 3.169167 10.357317 6.776805 16 C 4.710967 6.426968 1.304380 8.888124 5.982042 17 C 6.029212 8.036129 2.305426 7.756019 7.344978 18 C 5.241767 7.365723 1.377540 6.858430 6.547685 19 C 8.243836 10.390904 6.482207 1.162479 9.105202 20 C 5.630258 7.867198 2.461140 5.389746 6.854099 21 C 6.547407 8.799017 3.730685 4.829850 7.727809 22 C 7.270560 9.521310 4.875020 3.508335 8.343741 23 C 7.190378 9.401667 5.085704 2.591206 8.170507 24 C 6.363509 8.533073 4.248318 3.508902 7.345152 25 C 5.530873 7.727029 2.867747 4.831008 6.645788 26 C 4.018063 4.363506 4.421554 11.335317 4.647512 27 C 4.390305 4.473177 5.177617 11.501026 4.770021 28 C 5.474331 5.047077 6.526876 12.814197 5.615335 29 C 6.166001 5.501312 7.202011 13.905231 6.287924 30 C 5.907615 5.408151 6.683547 13.778276 6.194955 31 C 4.902420 4.858700 5.358713 12.559590 5.424179 32 H 2.100209 2.150289 6.357013 9.658141 1.081901 33 H 3.230214 2.148926 6.155778 12.279162 3.145715 34 H 3.253740 5.037957 1.905806 8.155857 4.394683 35 H 5.082964 6.123448 3.320573 10.941009 6.138306 36 H 6.899143 8.925811 3.349426 7.712843 8.199208 37 H 6.919566 9.124941 4.072016 5.633692 8.124313 38 H 8.103895 10.335504 5.833610 3.490935 9.145842 39 H 6.619806 8.676925 4.888212 3.492329 7.480856 40 H 5.115431 7.205921 2.520780 5.645355 6.206954 41 H 4.181879 4.544970 4.920269 10.692402 4.576213 42 H 7.113256 6.226652 8.275347 14.906668 7.112536 43 H 6.704500 6.077638 7.445160 14.691761 6.963770 44 H 3.259603 3.955542 4.080058 10.965160 4.116278 45 H 2.520743 4.186081 2.760407 9.208934 3.749354 46 H 5.634846 6.959458 2.985549 9.629283 6.662831 47 H 6.634150 7.914834 3.468622 10.540043 7.738672 48 H 6.076895 6.932250 4.175799 11.318446 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379862 1.552341 0.000000 14 C 4.787472 2.541636 1.563887 0.000000 15 C 5.883202 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965560 2.518997 1.503243 2.479218 17 C 7.206949 4.782676 4.811612 3.912248 4.669274 18 C 6.669425 4.379716 4.263869 3.667461 4.342953 19 C 10.374519 8.959080 8.918728 8.913583 9.256451 20 C 7.386171 5.359539 5.275984 4.929739 5.473935 21 C 8.379364 6.405319 6.522804 6.142204 6.763194 22 C 9.258846 7.483789 7.588389 7.339763 7.878744 23 C 9.256740 7.670928 7.619978 7.537285 7.927639 24 C 8.367886 6.824756 6.587840 6.593388 6.867894 25 C 7.390248 5.626471 5.332690 5.231830 5.558164 26 C 3.299750 2.514497 1.523586 2.534748 2.994844 27 C 3.724053 3.582628 2.532698 3.619726 3.661321 28 C 4.385394 4.722796 3.806958 4.766751 4.653913 29 C 4.687417 5.081946 4.350881 5.121835 5.093097 30 C 4.351607 4.392887 3.848361 4.420315 4.634203 31 C 3.660610 3.108405 2.562015 3.123687 3.613630 32 H 3.130601 4.456956 5.211543 6.628248 7.627542 33 H 1.081162 2.855913 3.585510 4.860579 5.904349 34 H 4.397170 2.661773 1.921872 2.470081 3.062070 35 H 4.899173 2.735814 2.167488 1.093491 2.153882 36 H 8.125445 5.740502 5.870897 4.948538 5.668871 37 H 8.625089 6.561766 6.816795 6.309114 7.040331 38 H 10.098502 8.346785 8.551237 8.271029 8.857025 39 H 8.615061 7.279959 6.928066 7.069140 7.210609 40 H 6.837194 5.136420 4.614061 4.607231 4.787241 41 H 4.018583 3.823988 2.724626 3.859937 3.813271 42 H 5.519597 6.129948 5.434746 6.172662 6.057188 43 H 4.996906 5.073692 4.697673 5.095518 5.347374 44 H 2.718987 1.091202 2.188457 2.810164 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068717 4.220178 2.783012 2.168404 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862984 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695955 0.000000 20 C 3.594642 2.534335 1.468775 4.227268 0.000000 21 C 4.719455 3.025728 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798541 24 C 5.541136 4.942205 3.762445 2.451166 2.423812 25 C 4.158061 3.762392 2.485251 3.716587 1.401812 26 C 3.860724 6.240621 5.749204 10.281017 6.755767 27 C 4.868256 7.229967 6.544738 10.512125 7.359888 28 C 6.122596 8.522755 7.897413 11.846389 8.739473 29 C 6.573671 8.983920 8.545612 12.897765 9.538755 30 C 5.869173 8.214642 7.958921 12.719563 9.088155 31 C 4.527890 6.852965 6.606897 11.479951 7.760431 32 H 6.768173 7.946681 7.060865 8.904274 7.157161 33 H 5.721260 7.616352 7.214056 11.287748 8.079084 34 H 2.423306 4.170785 3.155573 7.093349 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825932 2.737570 2.728297 4.581538 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183339 5.881610 4.632052 2.674488 3.407301 40 H 3.779802 4.033570 2.685854 4.591070 2.151789 41 H 4.885021 7.125781 6.264780 9.746494 6.893092 42 H 7.638027 10.050814 9.622183 13.915196 10.609145 43 H 6.515044 8.776696 8.662093 13.614901 9.866101 44 H 3.376751 5.133173 5.001417 9.872521 6.121799 45 H 2.554182 3.920935 3.532035 8.118888 4.475623 46 H 2.763855 4.791724 4.182507 8.565514 5.078142 47 H 2.689341 4.480407 4.393034 9.430204 5.579034 48 H 3.434342 5.703703 5.399226 10.233795 6.521387 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029953 9.070140 9.021933 7.912607 6.702610 27 C 8.693252 9.599839 9.351824 8.128890 7.045004 28 C 10.076012 10.982744 10.710327 9.465563 8.406274 29 C 10.839022 11.845403 11.699225 10.509114 9.368473 30 C 10.323036 11.429441 11.446180 10.350739 9.120984 31 C 8.969687 10.100002 10.178247 9.135229 7.873604 32 H 7.940267 8.389078 8.111492 7.339912 6.831531 33 H 9.098680 10.063274 10.119553 9.214604 8.156787 34 H 5.100998 5.995339 5.840104 4.722222 3.528062 35 H 6.800792 8.069977 8.397423 7.540839 6.166310 36 H 2.928296 4.248916 5.272145 5.287059 4.290785 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244079 9.036013 8.656750 7.381747 6.399186 42 H 11.916310 12.911640 12.736544 11.525855 10.407214 43 H 11.054631 12.213238 12.312932 11.263339 10.000946 44 H 7.088595 8.245692 8.555081 7.776982 6.541136 45 H 5.419238 6.517926 6.812278 6.091322 4.901699 46 H 6.433234 7.420228 7.299531 6.144470 4.914625 47 H 6.774078 7.930428 8.086456 7.124095 5.812643 48 H 7.825989 8.928257 8.927675 7.816082 6.534615 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616945 5.600276 6.417937 7.181047 7.194795 33 H 3.148168 3.671662 4.080264 4.070606 3.593799 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762260 4.039804 4.996901 5.053597 4.100528 36 H 7.294812 8.306222 9.593911 10.024528 9.210568 37 H 8.335413 9.139952 10.509749 11.159143 10.518701 38 H 10.049550 10.624821 12.009937 12.843219 12.381150 39 H 8.134094 8.165268 9.447540 10.583551 10.567241 40 H 5.881381 6.107161 7.445965 8.457225 8.301754 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929890 4.986182 4.051229 45 H 3.459953 4.486550 5.711443 6.135349 5.431480 46 H 3.321370 3.651465 4.732502 5.438045 5.221057 47 H 4.004024 4.723065 5.635196 5.956288 5.402157 48 H 2.662845 3.187463 3.923783 4.232163 3.844613 31 32 33 34 35 31 C 0.000000 32 H 6.462096 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026050 4.972642 0.000000 35 H 2.829463 7.117591 4.766390 3.474561 0.000000 36 H 7.850874 8.751899 8.539352 5.213387 5.205144 37 H 9.141926 8.403419 9.278313 5.631043 6.814874 38 H 11.035645 9.149312 10.906046 7.019970 8.938915 39 H 9.429241 7.386131 9.487737 5.010197 8.078590 40 H 7.113796 6.459559 7.565968 2.740094 5.624291 41 H 3.368894 5.262449 4.235605 3.170677 4.520368 42 H 3.389605 7.960960 4.837579 6.929719 6.060490 43 H 2.135754 7.984195 4.096514 6.552613 4.572660 44 H 2.806493 5.154002 2.676833 3.641807 2.556947 45 H 4.104422 4.599071 3.786381 2.555046 3.024816 46 H 4.246079 7.405859 6.245140 2.639470 3.062180 47 H 4.424374 8.587225 6.821990 3.870942 2.512266 48 H 3.062527 7.870426 5.725300 3.736988 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707947 2.456664 0.000000 39 H 6.301632 4.959095 4.305496 0.000000 40 H 4.763450 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801638 10.082761 7.316190 5.416206 42 H 11.087532 12.242272 13.914761 11.558771 9.475806 43 H 9.723454 11.167108 13.133721 11.532056 9.223445 44 H 6.023834 7.103617 9.055020 8.290381 6.096599 45 H 4.826074 5.525837 7.338607 6.660688 4.587196 46 H 5.803131 6.868286 8.444916 6.372283 4.036939 47 H 5.371114 6.958249 8.858604 7.544067 5.157582 48 H 6.700437 8.105739 9.917368 8.081562 5.697124 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986163 4.529483 0.000000 45 H 4.562590 7.194355 6.082833 1.772392 0.000000 46 H 3.490527 6.393208 6.056333 4.762125 4.404013 47 H 4.891515 6.870251 5.982052 4.903849 4.822664 48 H 3.550620 5.129058 4.541989 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9591803028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000021 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1635 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000022 0.000000552 0.000000328 2 9 0.000000361 0.000001048 0.000000613 3 9 -0.000000300 0.000000465 -0.000000059 4 8 -0.000000037 -0.000000020 -0.000000166 5 7 0.000000615 -0.000000269 0.000000592 6 7 0.000000492 -0.000000374 0.000000157 7 7 0.000001230 -0.000000356 0.000000535 8 7 -0.000000082 -0.000000049 -0.000000109 9 7 -0.000000477 -0.000002020 -0.000001151 10 6 0.000000799 -0.000000751 0.000000307 11 6 0.000000643 -0.000000268 0.000000629 12 6 0.000000616 0.000000253 0.000000329 13 6 0.000000028 0.000000460 0.000000198 14 6 -0.000000196 0.000000473 0.000000068 15 6 -0.000000559 0.000000861 -0.000000057 16 6 -0.000000200 0.000000422 0.000000195 17 6 -0.000000093 0.000000192 -0.000000048 18 6 -0.000000137 -0.000000053 -0.000000222 19 6 -0.000000272 -0.000001781 -0.000000838 20 6 -0.000000201 -0.000000537 -0.000000436 21 6 -0.000000145 -0.000000703 -0.000000373 22 6 -0.000000247 -0.000001104 -0.000000508 23 6 -0.000000297 -0.000001337 -0.000000756 24 6 -0.000000430 -0.000001091 -0.000000836 25 6 -0.000000439 -0.000000693 -0.000000602 26 6 0.000000001 0.000000537 0.000000254 27 6 -0.000000070 0.000000373 0.000000025 28 6 -0.000000252 0.000000695 0.000000082 29 6 -0.000000000 0.000000958 0.000000384 30 6 0.000000158 0.000001104 0.000000579 31 6 0.000000015 0.000001012 0.000000395 32 1 0.000000904 -0.000001027 0.000000238 33 1 0.000000796 0.000000306 0.000000624 34 1 -0.000000153 -0.000000186 -0.000000044 35 1 -0.000000016 0.000000901 0.000000329 36 1 -0.000000044 0.000000132 0.000000004 37 1 0.000000049 -0.000000614 -0.000000182 38 1 -0.000000083 -0.000001279 -0.000000515 39 1 -0.000000563 -0.000001267 -0.000000924 40 1 -0.000000452 -0.000000578 -0.000000551 41 1 -0.000000262 0.000000129 -0.000000109 42 1 -0.000000055 0.000001134 0.000000418 43 1 0.000000258 0.000001396 0.000000724 44 1 0.000000564 0.000000427 0.000000619 45 1 0.000000468 0.000000026 0.000000311 46 1 -0.000000662 0.000000539 -0.000000279 47 1 -0.000000678 0.000000979 -0.000000116 48 1 -0.000000571 0.000000985 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000599 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 0.000000059 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= 8.64D-12 DEPred=-1.74D-11 R=-4.96D-01 Trust test=-4.96D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00174 0.00300 0.00323 0.00414 0.00601 Eigenvalues --- 0.00801 0.00957 0.01136 0.01410 0.01635 Eigenvalues --- 0.01807 0.01923 0.02045 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02419 Eigenvalues --- 0.02497 0.02519 0.03256 0.04650 0.04689 Eigenvalues --- 0.04922 0.05151 0.05478 0.05558 0.05594 Eigenvalues --- 0.05804 0.05962 0.06755 0.06906 0.07329 Eigenvalues --- 0.07455 0.08559 0.08616 0.09818 0.12770 Eigenvalues --- 0.15154 0.15586 0.15764 0.15832 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16086 0.16183 0.16864 0.18306 Eigenvalues --- 0.19020 0.19415 0.20873 0.22018 0.22077 Eigenvalues --- 0.22374 0.22953 0.23277 0.23417 0.24001 Eigenvalues --- 0.24330 0.24619 0.24786 0.24940 0.25014 Eigenvalues --- 0.25130 0.25291 0.25818 0.26097 0.27105 Eigenvalues --- 0.27801 0.29549 0.29823 0.30790 0.31491 Eigenvalues --- 0.32898 0.33710 0.34452 0.34507 0.34549 Eigenvalues --- 0.34634 0.34685 0.34820 0.35336 0.35419 Eigenvalues --- 0.35424 0.35464 0.35491 0.35496 0.35664 Eigenvalues --- 0.35811 0.35964 0.36032 0.36596 0.37017 Eigenvalues --- 0.40254 0.40425 0.41027 0.42156 0.42447 Eigenvalues --- 0.42993 0.44496 0.45510 0.45957 0.46734 Eigenvalues --- 0.46867 0.46959 0.47589 0.47776 0.48089 Eigenvalues --- 0.48364 0.49084 0.49364 0.51160 0.51814 Eigenvalues --- 0.52549 0.54057 0.54379 0.56564 0.59618 Eigenvalues --- 0.63335 0.68244 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-6.75388365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74016509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.686589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976628 6.695424 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387066 9.360032 -0.035993 4 8 0 1.081030 8.426382 4.479690 5 7 0 1.111807 11.204129 5.090490 6 7 0 2.122532 10.931641 5.940639 7 7 0 2.691126 12.623236 4.552737 8 7 0 -0.489729 7.380870 6.490461 9 7 0 3.765544 4.212367 11.970360 10 6 0 3.042683 11.807412 5.578805 11 6 0 1.467817 12.209639 4.271988 12 6 0 -0.110348 10.433939 5.116215 13 6 0 -0.055251 9.193686 4.184282 14 6 0 -1.352908 8.342870 4.379063 15 6 0 -1.366169 7.118970 3.456171 16 6 0 -1.476042 7.894214 5.808498 17 6 0 -2.183967 7.277352 8.050533 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980431 4.692429 11.260083 20 6 0 0.122871 6.437171 8.679379 21 6 0 -0.115398 6.360248 10.059250 22 6 0 0.815454 5.786604 10.908681 23 6 0 2.015178 5.282123 10.387267 24 6 0 2.268704 5.360178 9.011578 25 6 0 1.328065 5.933185 8.170870 26 6 0 0.069018 9.646631 2.734898 27 6 0 1.185416 9.289380 1.978348 28 6 0 1.299982 9.719842 0.665839 29 6 0 0.336203 10.505664 0.054434 30 6 0 -0.782284 10.869043 0.796881 31 6 0 -0.894952 10.438600 2.108465 32 1 0 4.000109 11.862374 6.079628 33 1 0 0.813089 12.606162 3.508435 34 1 0 0.897908 7.979767 5.329480 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733963 7.069999 8.957327 37 1 0 -1.029298 6.766897 10.479609 38 1 0 0.623723 5.734065 11.974924 39 1 0 3.197097 4.969567 8.608830 40 1 0 1.518926 5.987313 7.104941 41 1 0 1.958319 8.675347 2.423473 42 1 0 0.459784 10.823360 -0.974727 43 1 0 -1.569055 11.481935 0.371088 44 1 0 -0.941546 11.084415 4.839242 45 1 0 -0.251312 10.109645 6.148735 46 1 0 -0.485296 6.498884 3.638159 47 1 0 -2.260644 6.517206 3.635761 48 1 0 -1.365694 7.427317 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879052 5.595338 2.844276 0.000000 6 N 5.931241 5.179521 6.185472 3.081464 1.348543 7 N 7.626801 5.319527 5.638918 4.495701 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375174 9 N 9.342805 12.683416 13.135874 9.004148 10.161677 10 C 7.211650 5.837835 6.159988 4.060480 2.081029 11 C 6.590659 4.012439 5.246330 3.808645 1.344522 12 C 4.083922 3.009983 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874924 2.437448 3.842884 15 C 3.712543 3.806204 5.595028 2.957313 5.049742 16 C 1.734622 4.225021 7.157534 2.930452 4.262398 17 C 1.713046 6.333872 9.519653 4.973067 5.919761 18 C 2.540638 6.346788 8.770155 4.068364 5.337646 19 C 8.183165 11.567598 12.236826 7.970185 9.162852 20 C 3.979676 7.629917 9.467175 4.744726 6.048307 21 C 4.695247 8.721915 10.824738 6.068924 7.046829 22 C 6.069245 9.946395 11.620036 6.954918 7.955423 23 C 6.759229 10.210639 11.198749 6.757105 7.996379 24 C 6.292592 9.301322 9.892996 5.599123 7.131977 25 C 4.977816 7.982387 8.956414 4.461151 6.108875 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670766 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704779 31 C 5.602186 1.352672 4.066159 3.684594 3.674996 32 H 7.998994 6.912952 6.801797 4.784023 3.123134 33 H 6.771972 3.404833 5.057443 4.299499 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734629 11.356661 6.573157 7.301778 38 H 6.765907 10.809681 12.669615 7.977232 8.806546 39 H 7.118196 9.739909 9.729609 5.785940 7.456333 40 H 4.922004 7.361008 7.944925 3.610091 5.607043 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146814 2.310692 6.149884 3.359350 2.072129 45 H 3.494279 3.840547 6.765635 2.719232 2.043495 46 H 4.204404 4.648733 5.471382 2.622365 5.176808 47 H 3.462204 4.386495 6.569980 3.940045 5.954571 48 H 4.608834 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430786 0.000000 9 N 9.176365 11.265799 7.627323 0.000000 10 C 1.320824 1.357194 5.736142 9.952850 0.000000 11 C 2.201438 1.321502 5.663093 11.335822 2.085608 12 C 2.431694 3.599831 3.369528 10.035428 3.470162 13 C 3.293633 4.409099 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734115 6.925391 3.169173 10.357328 6.776801 16 C 4.710961 6.426964 1.304381 8.888125 5.982035 17 C 6.029214 8.036142 2.305425 7.756022 7.344982 18 C 5.241757 7.365716 1.377540 6.858431 6.547673 19 C 8.243800 10.390855 6.482208 1.162479 9.105151 20 C 5.630240 7.867179 2.461140 5.389748 6.854076 21 C 6.547436 8.799050 3.730690 4.829850 7.727837 22 C 7.270578 9.521329 4.875024 3.508335 8.343756 23 C 7.190346 9.401627 5.085704 2.591206 8.170463 24 C 6.363429 8.532978 4.248314 3.508902 7.345052 25 C 5.530793 7.726940 2.867741 4.831009 6.645694 26 C 4.018077 4.363503 4.421553 11.335312 4.647522 27 C 4.390326 4.473168 5.177615 11.501020 4.770033 28 C 5.474355 5.047074 6.526874 12.814191 5.615352 29 C 6.166023 5.501318 7.202010 13.905225 6.287945 30 C 5.907633 5.408163 6.683547 13.778270 6.194974 31 C 4.902434 4.858709 5.358713 12.559585 5.424193 32 H 2.100209 2.150289 6.356989 9.658073 1.081901 33 H 3.230214 2.148926 6.155769 12.279128 3.145715 34 H 3.253733 5.037933 1.905804 8.155853 4.394666 35 H 5.082962 6.123450 3.320573 10.941008 6.138306 36 H 6.899147 8.925830 3.349426 7.712849 8.199215 37 H 6.919636 9.125024 4.072026 5.633691 8.124389 38 H 8.103938 10.335555 5.833616 3.490935 9.145887 39 H 6.619686 8.676781 4.888205 3.492330 7.480709 40 H 5.115302 7.205780 2.520770 5.645355 6.206809 41 H 4.181900 4.544953 4.920265 10.692396 4.576220 42 H 7.113279 6.226660 8.275345 14.906662 7.112559 43 H 6.704517 6.077656 7.445160 14.691756 6.963790 44 H 3.259600 3.955548 4.080063 10.965154 4.116279 45 H 2.520737 4.186082 2.760405 9.208928 3.749351 46 H 5.634848 6.959439 2.985556 9.629298 6.662823 47 H 6.634149 7.914826 3.468627 10.540056 7.738668 48 H 6.076902 6.932242 4.175804 11.318457 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965566 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669425 4.379724 4.263872 3.667461 4.342952 19 C 10.374484 8.959072 8.918724 8.913584 9.256461 20 C 7.386161 5.359542 5.275984 4.929740 5.473938 21 C 8.379401 6.405356 6.522825 6.142210 6.763190 22 C 9.258869 7.483816 7.588405 7.339769 7.878743 23 C 9.256713 7.670923 7.619976 7.537286 7.927648 24 C 8.367810 6.824719 6.587817 6.593384 6.867911 25 C 7.390175 5.626432 5.332665 5.231826 5.558181 26 C 3.299741 2.514497 1.523586 2.534748 2.994840 27 C 3.724036 3.582629 2.532698 3.619724 3.661315 28 C 4.385380 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121834 5.093092 30 C 4.351611 4.392888 3.848361 4.420316 4.634198 31 C 3.660613 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627539 33 H 1.081162 2.855914 3.585495 4.860575 5.904335 34 H 4.397147 2.661771 1.921872 2.470083 3.062075 35 H 4.899177 2.735813 2.167488 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668861 37 H 8.625171 6.561833 6.816833 6.309126 7.040321 38 H 10.098554 8.346830 8.551263 8.271036 8.857019 39 H 8.614943 7.279898 6.928028 7.069133 7.210633 40 H 6.837074 5.136346 4.614013 4.607222 4.787269 41 H 4.018559 3.823989 2.724626 3.859935 3.813266 42 H 5.519593 6.129949 5.434746 6.172661 6.057182 43 H 4.996915 5.073692 4.697673 5.095519 5.347370 44 H 2.718995 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068699 4.220178 2.783010 2.168403 1.092503 47 H 6.834471 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281013 6.755768 27 C 4.868255 7.229968 6.544738 10.512119 7.359887 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719559 9.088156 31 C 4.527892 6.852972 6.606900 11.479947 7.760432 32 H 6.768163 7.946679 7.060847 8.904211 7.157131 33 H 5.721264 7.616378 7.214062 11.287718 8.079079 34 H 2.423307 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939257 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609144 43 H 6.515046 8.776703 8.662096 13.614897 9.866102 44 H 3.376763 5.133199 5.001432 9.872517 6.121807 45 H 2.554185 3.920954 3.532045 8.118884 4.475628 46 H 2.763856 4.791716 4.182508 8.565528 5.078147 47 H 2.689339 4.480392 4.393031 9.430216 5.579035 48 H 3.434342 5.703696 5.399226 10.233806 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070155 9.021930 7.912585 6.702587 27 C 8.693269 9.599853 9.351820 8.128867 7.044979 28 C 10.076028 10.982757 10.710323 9.465540 8.406251 29 C 10.839039 11.845416 11.699221 10.509092 9.368452 30 C 10.323054 11.429456 11.446177 10.350718 9.120964 31 C 8.969707 10.100018 10.178245 9.135209 7.873584 32 H 7.940290 8.389087 8.111438 7.339799 6.831428 33 H 9.098720 10.063301 10.119531 9.214536 8.156723 34 H 5.101015 5.995352 5.840101 4.722200 3.528035 35 H 6.800798 8.069981 8.397423 7.540833 6.166304 36 H 2.928287 4.248912 5.272151 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036025 8.656744 7.381722 6.399160 42 H 11.916327 12.911653 12.736540 11.525833 10.407193 43 H 11.054650 12.213253 12.312930 11.263320 10.000927 44 H 7.088636 8.245723 8.555080 7.776952 6.541105 45 H 5.419279 6.517957 6.812276 6.091288 4.901661 46 H 6.433230 7.420228 7.299543 6.144493 4.914648 47 H 6.774063 7.930418 8.086465 7.124122 5.812670 48 H 7.825988 8.928258 8.927684 7.816098 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616957 5.600294 6.417962 7.181074 7.194818 33 H 3.148145 3.671625 4.080227 4.070581 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100531 36 H 7.294817 8.306223 9.593912 10.024531 9.210574 37 H 8.335449 9.139985 10.509781 11.159177 10.518737 38 H 10.049575 10.624844 12.009960 12.843244 12.381175 39 H 8.134057 8.165228 9.447500 10.583514 10.567206 40 H 5.881337 6.107114 7.445922 8.457185 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651455 4.732491 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662842 3.187460 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462112 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026034 4.972618 0.000000 35 H 2.829465 7.117589 4.766396 3.474561 0.000000 36 H 7.850881 8.751900 8.539385 5.213390 5.205143 37 H 9.141963 8.403491 9.278398 5.631074 6.814888 38 H 11.035671 9.149354 10.906100 7.019991 8.938922 39 H 9.429206 7.385965 9.487629 5.010160 8.078580 40 H 7.113757 6.459403 7.565859 2.740036 5.624280 41 H 3.368894 5.262463 4.235564 3.170675 4.520368 42 H 3.389605 7.960991 4.837555 6.929718 6.060491 43 H 2.135754 7.984219 4.096516 6.552614 4.572663 44 H 2.806491 5.154002 2.676846 3.641808 2.556952 45 H 4.104420 4.599067 3.786387 2.555047 3.024809 46 H 4.246074 7.405853 6.245116 2.639476 3.062180 47 H 4.424373 8.587220 6.821981 3.870946 2.512267 48 H 3.062522 7.870430 5.725282 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763467 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801668 10.082783 7.316148 5.416156 42 H 11.087535 12.242306 13.914785 11.558734 9.475767 43 H 9.723461 11.167145 13.133747 11.532022 9.223410 44 H 6.023862 7.103689 9.055069 8.290327 6.096537 45 H 4.826095 5.525911 7.338656 6.660630 4.587123 46 H 5.803122 6.868275 8.444911 6.372315 4.036978 47 H 5.371097 6.958219 8.858585 7.544106 5.157630 48 H 6.700428 8.105733 9.917366 8.081583 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529481 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490517 6.393198 6.056326 4.762128 4.404014 47 H 4.891510 6.870246 5.982050 4.903854 4.822663 48 H 3.550618 5.129052 4.541983 4.412032 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595835207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000028 -0.000012 0.000017 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2790 367. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 0.000000621 0.000000176 2 9 0.000000303 0.000001067 0.000000651 3 9 -0.000000327 0.000000500 -0.000000064 4 8 -0.000000149 -0.000000001 -0.000000218 5 7 0.000000741 0.000000038 0.000000248 6 7 0.000000746 -0.000000559 0.000000412 7 7 0.000000713 -0.000000397 0.000000362 8 7 -0.000000389 0.000000104 -0.000000103 9 7 -0.000000470 -0.000002032 -0.000001139 10 6 0.000000812 -0.000000888 0.000000419 11 6 0.000000799 0.000000033 0.000000603 12 6 0.000000427 0.000000021 0.000000387 13 6 0.000000114 0.000000404 0.000000123 14 6 -0.000000130 0.000000614 0.000000141 15 6 -0.000000516 0.000000740 -0.000000091 16 6 0.000000088 0.000000355 -0.000000009 17 6 0.000000011 0.000000196 0.000000015 18 6 -0.000000114 -0.000000237 -0.000000079 19 6 -0.000000369 -0.000001745 -0.000000929 20 6 -0.000000227 -0.000000509 -0.000000297 21 6 -0.000000062 -0.000000729 -0.000000435 22 6 -0.000000037 -0.000001124 -0.000000604 23 6 -0.000000446 -0.000001257 -0.000000747 24 6 -0.000000511 -0.000001129 -0.000000764 25 6 -0.000000359 -0.000000774 -0.000000504 26 6 0.000000034 0.000000553 0.000000230 27 6 -0.000000162 0.000000439 0.000000049 28 6 -0.000000175 0.000000583 0.000000216 29 6 -0.000000023 0.000001007 0.000000320 30 6 0.000000139 0.000001134 0.000000493 31 6 0.000000182 0.000000886 0.000000522 32 1 0.000000920 -0.000001007 0.000000254 33 1 0.000000881 0.000000204 0.000000758 34 1 -0.000000204 -0.000000118 -0.000000055 35 1 -0.000000024 0.000000895 0.000000330 36 1 0.000000007 0.000000117 0.000000071 37 1 0.000000039 -0.000000542 -0.000000184 38 1 -0.000000049 -0.000001253 -0.000000544 39 1 -0.000000591 -0.000001305 -0.000000908 40 1 -0.000000497 -0.000000612 -0.000000591 41 1 -0.000000267 0.000000166 -0.000000148 42 1 -0.000000048 0.000001136 0.000000406 43 1 0.000000231 0.000001409 0.000000723 44 1 0.000000596 0.000000443 0.000000538 45 1 0.000000456 0.000000045 0.000000394 46 1 -0.000000711 0.000000552 -0.000000300 47 1 -0.000000702 0.000000970 -0.000000115 48 1 -0.000000574 0.000000988 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000599 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 0.000000046 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= 2.68D-11 DEPred=-2.69D-11 R=-9.99D-01 Trust test=-9.99D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00293 0.00323 0.00410 0.00587 Eigenvalues --- 0.00806 0.00961 0.01143 0.01407 0.01636 Eigenvalues --- 0.01807 0.01923 0.02045 0.02078 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02239 Eigenvalues --- 0.02248 0.02262 0.02274 0.02297 0.02422 Eigenvalues --- 0.02498 0.02519 0.03260 0.04656 0.04688 Eigenvalues --- 0.04950 0.05155 0.05479 0.05556 0.05596 Eigenvalues --- 0.05824 0.05973 0.06754 0.06915 0.07340 Eigenvalues --- 0.07450 0.08575 0.08616 0.09835 0.12765 Eigenvalues --- 0.15123 0.15590 0.15774 0.15840 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16085 0.16184 0.16843 0.18357 Eigenvalues --- 0.19045 0.19416 0.20903 0.22027 0.22170 Eigenvalues --- 0.22399 0.22960 0.23281 0.23430 0.23996 Eigenvalues --- 0.24339 0.24600 0.24786 0.24941 0.25016 Eigenvalues --- 0.25130 0.25289 0.25816 0.26120 0.27060 Eigenvalues --- 0.27794 0.29550 0.29817 0.30768 0.31491 Eigenvalues --- 0.32904 0.33702 0.34456 0.34507 0.34555 Eigenvalues --- 0.34650 0.34690 0.34821 0.35336 0.35419 Eigenvalues --- 0.35425 0.35463 0.35491 0.35496 0.35664 Eigenvalues --- 0.35816 0.35964 0.36029 0.36603 0.37022 Eigenvalues --- 0.40272 0.40427 0.41034 0.42158 0.42451 Eigenvalues --- 0.43000 0.44478 0.45510 0.46033 0.46735 Eigenvalues --- 0.46868 0.46960 0.47586 0.47782 0.48086 Eigenvalues --- 0.48351 0.49086 0.49386 0.51173 0.51858 Eigenvalues --- 0.52575 0.54060 0.54398 0.56549 0.59633 Eigenvalues --- 0.63326 0.68256 1.26506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.34952082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77374014D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 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0.00000 0.00000 3.13965 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00355 0.00000 0.00000 -0.00000 -0.00000 0.00355 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13301 0.00000 0.00000 -0.00000 -0.00000 -3.13301 D99 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.210376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976633 6.695424 2 9 0 -1.994689 10.815156 2.800200 3 9 0 2.387077 9.360046 -0.035988 4 8 0 1.081035 8.426381 4.479691 5 7 0 1.111799 11.204135 5.090490 6 7 0 2.122534 10.931646 5.940626 7 7 0 2.691097 12.623265 4.552741 8 7 0 -0.489726 7.380862 6.490459 9 7 0 3.765533 4.212345 11.970361 10 6 0 3.042672 11.807431 5.578795 11 6 0 1.467790 12.209659 4.271997 12 6 0 -0.110351 10.433935 5.116217 13 6 0 -0.055247 9.193683 4.184281 14 6 0 -1.352902 8.342863 4.379060 15 6 0 -1.366157 7.118962 3.456169 16 6 0 -1.476037 7.894209 5.808496 17 6 0 -2.183962 7.277359 8.050534 18 6 0 -0.864694 7.031786 7.769193 19 6 0 2.980423 4.692413 11.260083 20 6 0 0.122872 6.437168 8.679379 21 6 0 -0.115379 6.360287 10.059255 22 6 0 0.815471 5.786639 10.908687 23 6 0 2.015173 5.282112 10.387267 24 6 0 2.268680 5.360126 9.011573 25 6 0 1.328045 5.933138 8.170865 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185424 9.289386 1.978350 28 6 0 1.299990 9.719851 0.665843 29 6 0 0.336209 10.505670 0.054437 30 6 0 -0.782281 10.869042 0.796882 31 6 0 -0.894950 10.438596 2.108465 32 1 0 4.000102 11.862398 6.079610 33 1 0 0.813051 12.606185 3.508455 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977336 4.142491 36 1 0 -2.733957 7.070011 8.957330 37 1 0 -1.029260 6.766975 10.479617 38 1 0 0.623755 5.734133 11.974934 39 1 0 3.197057 4.969479 8.608821 40 1 0 1.518891 5.987235 7.104931 41 1 0 1.958329 8.675356 2.423476 42 1 0 0.459790 10.823367 -0.974723 43 1 0 -1.569053 11.481932 0.371088 44 1 0 -0.941553 11.084404 4.839245 45 1 0 -0.251310 10.109639 6.148737 46 1 0 -0.485283 6.498878 3.638160 47 1 0 -2.260632 6.517196 3.635756 48 1 0 -1.365679 7.427308 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441386 3.879046 5.595334 2.844282 0.000000 6 N 5.931239 5.179515 6.185453 3.081462 1.348543 7 N 7.626788 5.319516 5.638923 4.495717 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375181 9 N 9.342804 12.683419 13.135881 9.004152 10.161695 10 C 7.211645 5.837826 6.159974 4.060487 2.081029 11 C 6.590643 4.012429 5.246343 3.808662 1.344522 12 C 4.083909 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712550 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333865 9.519655 4.973065 5.919752 18 C 2.540638 6.346784 8.770157 4.068363 5.337646 19 C 8.183164 11.567599 12.236833 7.970189 9.162869 20 C 3.979676 7.629914 9.467178 4.744726 6.048312 21 C 4.695248 8.721900 10.824730 6.068912 7.046804 22 C 6.069246 9.946383 11.620029 6.954908 7.955406 23 C 6.759228 10.210639 11.198754 6.757107 7.996392 24 C 6.292590 9.301334 9.893014 5.599141 7.132020 25 C 4.977814 7.982399 8.956432 4.461170 6.108918 26 C 5.260877 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670762 29 C 7.835389 3.614981 2.350891 4.945814 5.143075 30 C 6.922488 2.342247 3.607710 4.796000 4.704773 31 C 5.602181 1.352672 4.066159 3.684594 3.674990 32 H 7.998993 6.912942 6.801776 4.784027 3.123134 33 H 6.771950 3.404822 5.057475 4.299520 2.134907 34 H 4.096820 4.775337 5.736814 0.977314 3.240282 35 H 2.843563 2.286118 6.225200 3.355306 4.111166 36 H 2.447720 7.244507 10.599482 6.036817 6.843484 37 H 4.419106 8.734602 11.356642 6.573133 7.301727 38 H 6.765909 10.809662 12.669601 7.977216 8.806514 39 H 7.118194 9.739930 9.729638 5.785969 7.456399 40 H 4.922000 7.361031 7.944956 3.610130 5.607115 41 H 6.555293 4.510767 2.588742 2.249368 3.771512 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364208 2.554670 4.507669 5.765411 5.434785 44 H 4.146794 2.310692 6.149885 3.359350 2.072127 45 H 3.494267 3.840550 6.765633 2.719230 2.043495 46 H 4.204411 4.648735 5.471390 2.622364 5.176811 47 H 3.462215 4.386495 6.569985 3.940044 5.954572 48 H 4.608840 3.468014 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442328 6.430798 0.000000 9 N 9.176390 11.265836 7.627323 0.000000 10 C 1.320824 1.357194 5.736155 9.952887 0.000000 11 C 2.201438 1.321502 5.663101 11.335848 2.085608 12 C 2.431695 3.599831 3.369528 10.035434 3.470162 13 C 3.293629 4.409104 2.965391 10.001755 4.286426 14 C 4.606403 5.891174 2.475585 10.044272 5.723956 15 C 5.734113 6.925398 3.169170 10.357322 6.776803 16 C 4.710966 6.426967 1.304380 8.888125 5.982040 17 C 6.029215 8.036135 2.305425 7.756020 7.344981 18 C 5.241764 7.365721 1.377540 6.858430 6.547682 19 C 8.243823 10.390889 6.482207 1.162479 9.105185 20 C 5.630252 7.867192 2.461140 5.389747 6.854092 21 C 6.547417 8.799028 3.730686 4.829850 7.727819 22 C 7.270566 9.521317 4.875021 3.508335 8.343746 23 C 7.190367 9.401654 5.085704 2.591206 8.170493 24 C 6.363482 8.533042 4.248317 3.508902 7.345119 25 C 5.530846 7.727000 2.867745 4.831009 6.645757 26 C 4.018066 4.363504 4.421554 11.335316 4.647514 27 C 4.390311 4.473174 5.177617 11.501025 4.770024 28 C 5.474337 5.047075 6.526875 12.814197 5.615339 29 C 6.166007 5.501313 7.202011 13.905230 6.287929 30 C 5.907620 5.408154 6.683547 13.778274 6.194960 31 C 4.902424 4.858702 5.358713 12.559589 5.424183 32 H 2.100209 2.150289 6.357005 9.658119 1.081901 33 H 3.230214 2.148926 6.155775 12.279150 3.145715 34 H 3.253737 5.037949 1.905805 8.155856 4.394677 35 H 5.082963 6.123448 3.320573 10.941009 6.138305 36 H 6.899147 8.925819 3.349426 7.712844 8.199213 37 H 6.919590 9.124968 4.072019 5.633692 8.124339 38 H 8.103909 10.335521 5.833612 3.490935 9.145857 39 H 6.619765 8.676878 4.888210 3.492330 7.480807 40 H 5.115388 7.205875 2.520777 5.645355 6.206906 41 H 4.181885 4.544965 4.920268 10.692402 4.576214 42 H 7.113262 6.226654 8.275346 14.906667 7.112542 43 H 6.704505 6.077643 7.445160 14.691760 6.963775 44 H 3.259602 3.955543 4.080059 10.965157 4.116279 45 H 2.520742 4.186081 2.760405 9.208930 3.749353 46 H 5.634847 6.959452 2.985552 9.629290 6.662828 47 H 6.634149 7.914831 3.468624 10.540049 7.738670 48 H 6.076897 6.932247 4.175801 11.318451 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206956 4.782683 4.811615 3.912248 4.669271 18 C 6.669425 4.379718 4.263870 3.667461 4.342953 19 C 10.374507 8.959076 8.918727 8.913584 9.256456 20 C 7.386168 5.359539 5.275984 4.929739 5.473936 21 C 8.379375 6.405330 6.522811 6.142206 6.763193 22 C 9.258853 7.483796 7.588394 7.339765 7.878744 23 C 9.256731 7.670926 7.619977 7.537286 7.927643 24 C 8.367861 6.824743 6.587833 6.593387 6.867900 25 C 7.390224 5.626458 5.332682 5.231829 5.558171 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724049 3.582629 2.532698 3.619725 3.661319 28 C 4.385391 4.722796 3.806959 4.766751 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420315 4.634201 31 C 3.660610 3.108405 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211542 6.628247 7.627540 33 H 1.081162 2.855913 3.585506 4.860578 5.904345 34 H 4.397163 2.661771 1.921872 2.470082 3.062072 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125454 5.740509 5.870900 4.948538 5.668867 37 H 8.625115 6.561787 6.816807 6.309118 7.040328 38 H 10.098518 8.346799 8.551245 8.271031 8.857023 39 H 8.615022 7.279938 6.928054 7.069139 7.210618 40 H 6.837155 5.136395 4.614046 4.607229 4.787252 41 H 4.018577 3.823989 2.724626 3.859937 3.813269 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996908 5.073692 4.697673 5.095519 5.347373 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068712 4.220177 2.783012 2.168404 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227268 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402402 22 C 5.975350 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203274 4.267237 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716587 1.401812 26 C 3.860724 6.240623 5.749205 10.281016 6.755768 27 C 4.868255 7.229968 6.544738 10.512124 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214644 7.958922 12.719562 9.088156 31 C 4.527891 6.852967 6.606898 11.479950 7.760432 32 H 6.768171 7.946683 7.060860 8.904254 7.157152 33 H 5.721261 7.616361 7.214058 11.287738 8.079082 34 H 2.423306 4.170786 3.155573 7.093348 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215237 6.603770 2.939255 37 H 4.825934 2.737567 2.728297 4.581538 2.162645 38 H 6.862945 5.066136 4.646251 2.673963 3.406732 39 H 6.183339 5.881612 4.632052 2.674488 3.407301 40 H 3.779801 4.033573 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746494 6.893092 42 H 7.638027 10.050815 9.622183 13.915196 10.609145 43 H 6.515044 8.776698 8.662094 13.614900 9.866101 44 H 3.376754 5.133182 5.001421 9.872518 6.121800 45 H 2.554183 3.920942 3.532038 8.118885 4.475623 46 H 2.763856 4.791721 4.182508 8.565521 5.078145 47 H 2.689340 4.480401 4.393033 9.430209 5.579035 48 H 3.434342 5.703700 5.399226 10.233800 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029960 9.070145 9.021932 7.912601 6.702603 27 C 8.693258 9.599845 9.351824 8.128884 7.044997 28 C 10.076018 10.982749 10.710327 9.465557 8.406268 29 C 10.839027 11.845408 11.699224 10.509108 9.368467 30 C 10.323042 11.429446 11.446179 10.350732 9.120978 31 C 8.969693 10.100007 10.178246 9.135223 7.873598 32 H 7.940276 8.389082 8.111475 7.339875 6.831498 33 H 9.098692 10.063281 10.119545 9.214582 8.156766 34 H 5.101004 5.995343 5.840103 4.722215 3.528053 35 H 6.800793 8.069978 8.397423 7.540838 6.166308 36 H 2.928292 4.248914 5.272147 5.287062 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244085 9.036018 8.656749 7.381740 6.399179 42 H 11.916316 12.911645 12.736544 11.525849 10.407208 43 H 11.054636 12.213243 12.312931 11.263333 10.000940 44 H 7.088607 8.245700 8.555079 7.776971 6.541125 45 H 5.419250 6.517935 6.812276 6.091309 4.901686 46 H 6.433234 7.420229 7.299537 6.144480 4.914634 47 H 6.774074 7.930425 8.086460 7.124106 5.812653 48 H 7.825989 8.928258 8.927679 7.816089 6.534621 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600280 6.417943 7.181054 7.194801 33 H 3.148162 3.671653 4.080255 4.070600 3.593797 34 H 3.193329 3.609411 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335424 9.139963 10.509759 11.159154 10.518712 38 H 10.049558 10.624829 12.009946 12.843228 12.381158 39 H 8.134083 8.165256 9.447529 10.583541 10.567231 40 H 5.881367 6.107147 7.445952 8.457213 8.301742 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929890 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732499 5.438042 5.221054 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026045 4.972635 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850877 8.751903 8.539363 5.213389 5.205144 37 H 9.141937 8.403445 9.278339 5.631053 6.814878 38 H 11.035653 9.149328 10.906062 7.019977 8.938917 39 H 9.429230 7.386076 9.487702 5.010185 8.078587 40 H 7.113784 6.459507 7.565933 2.740076 5.624288 41 H 3.368894 5.262452 4.235594 3.170677 4.520368 42 H 3.389605 7.960968 4.837574 6.929719 6.060490 43 H 2.135754 7.984201 4.096515 6.552613 4.572660 44 H 2.806492 5.154002 2.676836 3.641806 2.556948 45 H 4.104421 4.599071 3.786382 2.555046 3.024814 46 H 4.246078 7.405857 6.245134 2.639473 3.062180 47 H 4.424374 8.587223 6.821987 3.870944 2.512267 48 H 3.062525 7.870426 5.725295 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301636 4.959095 4.305496 0.000000 40 H 4.763455 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801648 10.082769 7.316178 5.416191 42 H 11.087533 12.242283 13.914770 11.558761 9.475795 43 H 9.723456 11.167119 13.133729 11.532046 9.223434 44 H 6.023844 7.103639 9.055035 8.290362 6.096578 45 H 4.826082 5.525860 7.338622 6.660667 4.587171 46 H 5.803128 6.868283 8.444916 6.372296 4.036954 47 H 5.371107 6.958239 8.858598 7.544081 5.157599 48 H 6.700434 8.105737 9.917368 8.081571 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986162 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490524 6.393205 6.056331 4.762126 4.404013 47 H 4.891514 6.870249 5.982051 4.903850 4.822664 48 H 3.550619 5.129056 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592843357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000020 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1848. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2855 2396. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2603 447. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000045 0.000000556 0.000000292 2 9 0.000000332 0.000001063 0.000000626 3 9 -0.000000306 0.000000472 -0.000000057 4 8 -0.000000055 -0.000000032 -0.000000118 5 7 0.000000481 -0.000000290 0.000000519 6 7 0.000000605 -0.000000444 0.000000214 7 7 0.000001167 -0.000000461 0.000000640 8 7 -0.000000123 0.000000002 -0.000000260 9 7 -0.000000475 -0.000002020 -0.000001147 10 6 0.000000843 -0.000000586 0.000000214 11 6 0.000000825 -0.000000138 0.000000602 12 6 0.000000489 0.000000217 0.000000362 13 6 -0.000000014 0.000000384 0.000000157 14 6 -0.000000192 0.000000561 0.000000129 15 6 -0.000000558 0.000000842 -0.000000063 16 6 -0.000000165 0.000000409 0.000000113 17 6 -0.000000171 0.000000179 -0.000000003 18 6 -0.000000168 -0.000000057 -0.000000127 19 6 -0.000000334 -0.000001750 -0.000000895 20 6 -0.000000182 -0.000000556 -0.000000384 21 6 -0.000000137 -0.000000714 -0.000000328 22 6 -0.000000215 -0.000001117 -0.000000520 23 6 -0.000000294 -0.000001341 -0.000000745 24 6 -0.000000413 -0.000001115 -0.000000782 25 6 -0.000000407 -0.000000707 -0.000000611 26 6 0.000000007 0.000000558 0.000000240 27 6 -0.000000128 0.000000400 0.000000058 28 6 -0.000000205 0.000000663 0.000000102 29 6 -0.000000012 0.000000969 0.000000369 30 6 0.000000136 0.000001117 0.000000565 31 6 0.000000107 0.000000947 0.000000440 32 1 0.000000859 -0.000001041 0.000000228 33 1 0.000000783 0.000000274 0.000000632 34 1 -0.000000122 -0.000000161 -0.000000103 35 1 -0.000000005 0.000000875 0.000000335 36 1 -0.000000032 0.000000134 0.000000013 37 1 0.000000055 -0.000000597 -0.000000185 38 1 -0.000000075 -0.000001267 -0.000000524 39 1 -0.000000571 -0.000001277 -0.000000928 40 1 -0.000000460 -0.000000581 -0.000000574 41 1 -0.000000252 0.000000132 -0.000000118 42 1 -0.000000052 0.000001137 0.000000410 43 1 0.000000252 0.000001400 0.000000722 44 1 0.000000577 0.000000438 0.000000611 45 1 0.000000473 0.000000022 0.000000327 46 1 -0.000000671 0.000000533 -0.000000284 47 1 -0.000000671 0.000000986 -0.000000115 48 1 -0.000000571 0.000000981 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000598 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 0.000000041 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= -9.55D-12 DEPred=-1.21D-11 R= 7.89D-01 Trust test= 7.89D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00299 0.00323 0.00414 0.00603 Eigenvalues --- 0.00802 0.00957 0.01136 0.01409 0.01636 Eigenvalues --- 0.01807 0.01923 0.02045 0.02078 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02419 Eigenvalues --- 0.02498 0.02519 0.03257 0.04653 0.04688 Eigenvalues --- 0.04922 0.05152 0.05480 0.05557 0.05594 Eigenvalues --- 0.05807 0.05962 0.06755 0.06908 0.07334 Eigenvalues --- 0.07456 0.08565 0.08616 0.09823 0.12771 Eigenvalues --- 0.15151 0.15590 0.15765 0.15832 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16085 0.16185 0.16862 0.18294 Eigenvalues --- 0.19025 0.19413 0.20902 0.22019 0.22092 Eigenvalues --- 0.22367 0.22959 0.23272 0.23418 0.24000 Eigenvalues --- 0.24333 0.24612 0.24788 0.24942 0.25016 Eigenvalues --- 0.25130 0.25290 0.25817 0.26102 0.27088 Eigenvalues --- 0.27800 0.29553 0.29820 0.30787 0.31502 Eigenvalues --- 0.32911 0.33706 0.34452 0.34507 0.34551 Eigenvalues --- 0.34633 0.34686 0.34822 0.35336 0.35419 Eigenvalues --- 0.35425 0.35463 0.35491 0.35496 0.35664 Eigenvalues --- 0.35813 0.35965 0.36040 0.36607 0.37021 Eigenvalues --- 0.40257 0.40425 0.41048 0.42164 0.42449 Eigenvalues --- 0.43000 0.44490 0.45510 0.45978 0.46731 Eigenvalues --- 0.46861 0.46959 0.47588 0.47769 0.48087 Eigenvalues --- 0.48360 0.49096 0.49360 0.51175 0.51818 Eigenvalues --- 0.52538 0.54058 0.54379 0.56558 0.59616 Eigenvalues --- 0.63378 0.68243 1.26505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.95633846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75629237D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.179026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976628 6.695424 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387066 9.360032 -0.035993 4 8 0 1.081030 8.426381 4.479690 5 7 0 1.111807 11.204129 5.090490 6 7 0 2.122533 10.931641 5.940638 7 7 0 2.691124 12.623237 4.552737 8 7 0 -0.489729 7.380870 6.490461 9 7 0 3.765544 4.212365 11.970361 10 6 0 3.042683 11.807412 5.578803 11 6 0 1.467816 12.209640 4.271988 12 6 0 -0.110348 10.433939 5.116215 13 6 0 -0.055251 9.193686 4.184282 14 6 0 -1.352907 8.342870 4.379063 15 6 0 -1.366169 7.118970 3.456171 16 6 0 -1.476041 7.894214 5.808498 17 6 0 -2.183967 7.277352 8.050533 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980431 4.692428 11.260083 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115398 6.360248 10.059250 22 6 0 0.815454 5.786604 10.908681 23 6 0 2.015177 5.282122 10.387267 24 6 0 2.268703 5.360178 9.011578 25 6 0 1.328065 5.933185 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289380 1.978348 28 6 0 1.299982 9.719842 0.665839 29 6 0 0.336204 10.505664 0.054434 30 6 0 -0.782284 10.869043 0.796881 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000110 11.862375 6.079625 33 1 0 0.813087 12.606163 3.508436 34 1 0 0.897908 7.979767 5.329480 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733963 7.069999 8.957327 37 1 0 -1.029297 6.766898 10.479609 38 1 0 0.623723 5.734065 11.974924 39 1 0 3.197097 4.969566 8.608830 40 1 0 1.518926 5.987312 7.104942 41 1 0 1.958320 8.675347 2.423473 42 1 0 0.459784 10.823360 -0.974726 43 1 0 -1.569054 11.481935 0.371088 44 1 0 -0.941546 11.084414 4.839242 45 1 0 -0.251311 10.109645 6.148735 46 1 0 -0.485296 6.498883 3.638159 47 1 0 -2.260644 6.517206 3.635761 48 1 0 -1.365694 7.427317 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595338 2.844276 0.000000 6 N 5.931242 5.179520 6.185470 3.081464 1.348543 7 N 7.626801 5.319526 5.638918 4.495703 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375174 9 N 9.342805 12.683417 13.135874 9.004149 10.161678 10 C 7.211651 5.837834 6.159987 4.060481 2.081029 11 C 6.590659 4.012438 5.246330 3.808647 1.344522 12 C 4.083922 3.009983 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874924 2.437448 3.842884 15 C 3.712543 3.806204 5.595028 2.957313 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919761 18 C 2.540638 6.346787 8.770155 4.068364 5.337647 19 C 8.183165 11.567598 12.236827 7.970186 9.162853 20 C 3.979676 7.629917 9.467176 4.744726 6.048307 21 C 4.695247 8.721915 10.824738 6.068924 7.046829 22 C 6.069245 9.946395 11.620036 6.954918 7.955423 23 C 6.759229 10.210639 11.198749 6.757105 7.996380 24 C 6.292592 9.301322 9.892997 5.599124 7.131978 25 C 4.977816 7.982387 8.956415 4.461151 6.108876 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704779 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998995 6.912951 6.801795 4.784023 3.123134 33 H 6.771971 3.404832 5.057445 4.299500 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734629 11.356661 6.573157 7.301778 38 H 6.765907 10.809681 12.669615 7.977232 8.806547 39 H 7.118196 9.739909 9.729609 5.785941 7.456335 40 H 4.922004 7.361008 7.944926 3.610091 5.607044 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364214 2.554670 4.507669 5.765411 5.434791 44 H 4.146814 2.310692 6.149883 3.359350 2.072128 45 H 3.494279 3.840547 6.765635 2.719232 2.043495 46 H 4.204404 4.648733 5.471382 2.622365 5.176808 47 H 3.462204 4.386495 6.569981 3.940045 5.954571 48 H 4.608834 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430787 0.000000 9 N 9.176366 11.265802 7.627323 0.000000 10 C 1.320824 1.357194 5.736143 9.952852 0.000000 11 C 2.201438 1.321502 5.663093 11.335824 2.085608 12 C 2.431694 3.599831 3.369527 10.035428 3.470162 13 C 3.293633 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734115 6.925392 3.169173 10.357328 6.776802 16 C 4.710962 6.426964 1.304381 8.888125 5.982036 17 C 6.029215 8.036143 2.305425 7.756022 7.344983 18 C 5.241758 7.365717 1.377540 6.858431 6.547674 19 C 8.243801 10.390858 6.482208 1.162479 9.105153 20 C 5.630241 7.867180 2.461140 5.389748 6.854077 21 C 6.547438 8.799051 3.730690 4.829850 7.727838 22 C 7.270579 9.521330 4.875024 3.508335 8.343757 23 C 7.190347 9.401629 5.085705 2.591206 8.170465 24 C 6.363430 8.532980 4.248314 3.508902 7.345054 25 C 5.530794 7.726942 2.867741 4.831009 6.645696 26 C 4.018076 4.363503 4.421553 11.335312 4.647521 27 C 4.390324 4.473169 5.177615 11.501020 4.770032 28 C 5.474353 5.047073 6.526874 12.814191 5.615351 29 C 6.166021 5.501317 7.202010 13.905225 6.287943 30 C 5.907632 5.408162 6.683547 13.778270 6.194973 31 C 4.902433 4.858709 5.358713 12.559586 5.424193 32 H 2.100209 2.150289 6.356991 9.658076 1.081901 33 H 3.230214 2.148926 6.155769 12.279129 3.145715 34 H 3.253733 5.037934 1.905804 8.155853 4.394666 35 H 5.082962 6.123450 3.320573 10.941008 6.138306 36 H 6.899148 8.925830 3.349426 7.712848 8.199216 37 H 6.919637 9.125024 4.072026 5.633691 8.124390 38 H 8.103940 10.335556 5.833616 3.490935 9.145889 39 H 6.619688 8.676784 4.888205 3.492330 7.480712 40 H 5.115303 7.205782 2.520770 5.645355 6.206811 41 H 4.181899 4.544954 4.920265 10.692396 4.576220 42 H 7.113278 6.226660 8.275345 14.906662 7.112558 43 H 6.704516 6.077655 7.445160 14.691756 6.963789 44 H 3.259600 3.955547 4.080062 10.965154 4.116279 45 H 2.520738 4.186082 2.760405 9.208928 3.749351 46 H 5.634849 6.959440 2.985557 9.629299 6.662823 47 H 6.634149 7.914827 3.468627 10.540056 7.738668 48 H 6.076902 6.932242 4.175804 11.318458 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669425 4.379724 4.263872 3.667461 4.342953 19 C 10.374486 8.959072 8.918724 8.913584 9.256461 20 C 7.386161 5.359542 5.275984 4.929740 5.473938 21 C 8.379401 6.405356 6.522825 6.142210 6.763190 22 C 9.258870 7.483816 7.588405 7.339769 7.878743 23 C 9.256714 7.670923 7.619976 7.537287 7.927648 24 C 8.367812 6.824719 6.587818 6.593384 6.867911 25 C 7.390176 5.626432 5.332665 5.231826 5.558181 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619724 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653907 29 C 4.687413 5.081946 4.350881 5.121834 5.093092 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660613 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860575 5.904335 34 H 4.397148 2.661771 1.921872 2.470083 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668861 37 H 8.625171 6.561833 6.816833 6.309126 7.040321 38 H 10.098554 8.346830 8.551263 8.271036 8.857019 39 H 8.614945 7.279898 6.928028 7.069133 7.210633 40 H 6.837075 5.136346 4.614013 4.607222 4.787269 41 H 4.018560 3.823989 2.724626 3.859935 3.813266 42 H 5.519593 6.129949 5.434746 6.172661 6.057183 43 H 4.996915 5.073692 4.697673 5.095519 5.347370 44 H 2.718995 1.091202 2.188458 2.810169 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281013 6.755768 27 C 4.868255 7.229968 6.544738 10.512119 7.359887 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719559 9.088156 31 C 4.527892 6.852972 6.606900 11.479947 7.760432 32 H 6.768164 7.946681 7.060849 8.904214 7.157133 33 H 5.721264 7.616378 7.214062 11.287720 8.079079 34 H 2.423307 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609144 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376762 5.133199 5.001431 9.872517 6.121806 45 H 2.554185 3.920954 3.532045 8.118884 4.475628 46 H 2.763856 4.791716 4.182508 8.565528 5.078148 47 H 2.689339 4.480392 4.393031 9.430216 5.579036 48 H 3.434342 5.703696 5.399226 10.233806 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070155 9.021930 7.912586 6.702587 27 C 8.693269 9.599853 9.351820 8.128867 7.044980 28 C 10.076028 10.982757 10.710323 9.465541 8.406251 29 C 10.839039 11.845416 11.699221 10.509092 9.368452 30 C 10.323054 11.429456 11.446177 10.350718 9.120964 31 C 8.969707 10.100018 10.178245 9.135210 7.873584 32 H 7.940292 8.389089 8.111441 7.339802 6.831430 33 H 9.098720 10.063301 10.119531 9.214538 8.156724 34 H 5.101015 5.995352 5.840101 4.722200 3.528035 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287070 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036025 8.656745 7.381722 6.399161 42 H 11.916327 12.911653 12.736540 11.525833 10.407193 43 H 11.054650 12.213253 12.312930 11.263320 10.000927 44 H 7.088636 8.245723 8.555080 7.776952 6.541104 45 H 5.419278 6.517957 6.812276 6.091288 4.901661 46 H 6.433231 7.420229 7.299544 6.144494 4.914648 47 H 6.774063 7.930418 8.086465 7.124122 5.812670 48 H 7.825988 8.928258 8.927684 7.816098 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600293 6.417960 7.181072 7.194817 33 H 3.148146 3.671627 4.080229 4.070582 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294818 8.306223 9.593913 10.024531 9.210574 37 H 8.335449 9.139985 10.509781 11.159177 10.518737 38 H 10.049575 10.624844 12.009961 12.843244 12.381175 39 H 8.134057 8.165228 9.447501 10.583514 10.567206 40 H 5.881337 6.107114 7.445922 8.457186 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651455 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662842 3.187460 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026035 4.972619 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850881 8.751901 8.539385 5.213391 5.205144 37 H 9.141963 8.403493 9.278397 5.631074 6.814888 38 H 11.035671 9.149357 10.906100 7.019991 8.938922 39 H 9.429206 7.385968 9.487631 5.010160 8.078580 40 H 7.113757 6.459405 7.565861 2.740036 5.624280 41 H 3.368894 5.262462 4.235566 3.170676 4.520368 42 H 3.389605 7.960989 4.837557 6.929719 6.060491 43 H 2.135754 7.984217 4.096515 6.552614 4.572663 44 H 2.806491 5.154002 2.676845 3.641808 2.556951 45 H 4.104420 4.599067 3.786387 2.555047 3.024809 46 H 4.246074 7.405854 6.245117 2.639477 3.062180 47 H 4.424373 8.587220 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801668 10.082783 7.316148 5.416156 42 H 11.087535 12.242306 13.914785 11.558734 9.475768 43 H 9.723461 11.167144 13.133747 11.532022 9.223410 44 H 6.023862 7.103688 9.055069 8.290327 6.096537 45 H 4.826095 5.525911 7.338656 6.660630 4.587123 46 H 5.803123 6.868275 8.444912 6.372315 4.036978 47 H 5.371097 6.958219 8.858585 7.544106 5.157631 48 H 6.700428 8.105733 9.917366 8.081583 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762128 4.404014 47 H 4.891510 6.870246 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595458473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000020 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3628 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1847. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3131 1505. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000085 0.000000625 0.000000190 2 9 0.000000308 0.000001062 0.000000648 3 9 -0.000000330 0.000000498 -0.000000056 4 8 -0.000000124 0.000000001 -0.000000184 5 7 0.000000696 0.000000030 0.000000234 6 7 0.000000786 -0.000000628 0.000000457 7 7 0.000000695 -0.000000468 0.000000441 8 7 -0.000000266 0.000000049 -0.000000041 9 7 -0.000000498 -0.000002014 -0.000001165 10 6 0.000000825 -0.000000776 0.000000339 11 6 0.000000845 0.000000084 0.000000549 12 6 0.000000401 0.000000049 0.000000378 13 6 0.000000096 0.000000356 0.000000141 14 6 -0.000000122 0.000000612 0.000000139 15 6 -0.000000537 0.000000758 -0.000000094 16 6 -0.000000053 0.000000383 -0.000000000 17 6 0.000000038 0.000000189 -0.000000020 18 6 -0.000000119 -0.000000238 -0.000000042 19 6 -0.000000120 -0.000001893 -0.000000703 20 6 -0.000000227 -0.000000508 -0.000000326 21 6 -0.000000090 -0.000000696 -0.000000509 22 6 -0.000000251 -0.000001032 -0.000000519 23 6 -0.000000494 -0.000001228 -0.000000831 24 6 -0.000000471 -0.000001121 -0.000000971 25 6 -0.000000450 -0.000000732 -0.000000520 26 6 0.000000033 0.000000562 0.000000225 27 6 -0.000000139 0.000000431 0.000000035 28 6 -0.000000174 0.000000601 0.000000191 29 6 -0.000000020 0.000000996 0.000000335 30 6 0.000000142 0.000001132 0.000000500 31 6 0.000000151 0.000000911 0.000000506 32 1 0.000000912 -0.000001030 0.000000262 33 1 0.000000867 0.000000202 0.000000760 34 1 -0.000000209 -0.000000112 -0.000000082 35 1 -0.000000021 0.000000896 0.000000326 36 1 0.000000003 0.000000130 0.000000050 37 1 0.000000071 -0.000000544 -0.000000177 38 1 -0.000000027 -0.000001249 -0.000000501 39 1 -0.000000565 -0.000001339 -0.000000904 40 1 -0.000000488 -0.000000633 -0.000000569 41 1 -0.000000267 0.000000162 -0.000000142 42 1 -0.000000049 0.000001137 0.000000407 43 1 0.000000235 0.000001405 0.000000724 44 1 0.000000589 0.000000440 0.000000552 45 1 0.000000462 0.000000034 0.000000395 46 1 -0.000000695 0.000000544 -0.000000293 47 1 -0.000000692 0.000000976 -0.000000114 48 1 -0.000000572 0.000000986 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000059 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= -4.09D-12 DEPred=-1.18D-11 R= 3.47D-01 Trust test= 3.47D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00290 0.00323 0.00408 0.00582 Eigenvalues --- 0.00808 0.00964 0.01148 0.01407 0.01637 Eigenvalues --- 0.01807 0.01923 0.02046 0.02079 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02274 0.02297 0.02423 Eigenvalues --- 0.02498 0.02520 0.03261 0.04657 0.04689 Eigenvalues --- 0.04964 0.05156 0.05480 0.05555 0.05596 Eigenvalues --- 0.05836 0.05988 0.06754 0.06917 0.07352 Eigenvalues --- 0.07449 0.08579 0.08616 0.09845 0.12763 Eigenvalues --- 0.15101 0.15585 0.15783 0.15843 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16017 0.16085 0.16184 0.16843 0.18389 Eigenvalues --- 0.19048 0.19412 0.20887 0.22028 0.22197 Eigenvalues --- 0.22418 0.22961 0.23281 0.23438 0.23993 Eigenvalues --- 0.24342 0.24601 0.24786 0.24942 0.25017 Eigenvalues --- 0.25130 0.25287 0.25815 0.26135 0.27042 Eigenvalues --- 0.27791 0.29552 0.29810 0.30762 0.31493 Eigenvalues --- 0.32909 0.33698 0.34457 0.34507 0.34554 Eigenvalues --- 0.34658 0.34695 0.34821 0.35336 0.35419 Eigenvalues --- 0.35427 0.35461 0.35491 0.35496 0.35664 Eigenvalues --- 0.35818 0.35964 0.36038 0.36612 0.37028 Eigenvalues --- 0.40271 0.40423 0.41125 0.42193 0.42448 Eigenvalues --- 0.43001 0.44488 0.45513 0.45985 0.46723 Eigenvalues --- 0.46865 0.46958 0.47582 0.47766 0.48085 Eigenvalues --- 0.48345 0.49088 0.49371 0.51192 0.51848 Eigenvalues --- 0.52590 0.54062 0.54401 0.56545 0.59623 Eigenvalues --- 0.63337 0.68265 1.26551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.75744087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77540684D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -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 0.000265 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.882670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976635 6.695423 2 9 0 -1.994690 10.815152 2.800199 3 9 0 2.387084 9.360054 -0.035984 4 8 0 1.081037 8.426381 4.479691 5 7 0 1.111793 11.204137 5.090490 6 7 0 2.122533 10.931648 5.940621 7 7 0 2.691081 12.623280 4.552746 8 7 0 -0.489725 7.380858 6.490457 9 7 0 3.765529 4.212336 11.970360 10 6 0 3.042665 11.807442 5.578793 11 6 0 1.467776 12.209669 4.272003 12 6 0 -0.110353 10.433932 5.116218 13 6 0 -0.055246 9.193681 4.184281 14 6 0 -1.352899 8.342858 4.379057 15 6 0 -1.366151 7.118957 3.456167 16 6 0 -1.476036 7.894205 5.808493 17 6 0 -2.183960 7.277362 8.050535 18 6 0 -0.864693 7.031785 7.769192 19 6 0 2.980420 4.692405 11.260083 20 6 0 0.122873 6.437167 8.679379 21 6 0 -0.115366 6.360312 10.059258 22 6 0 0.815483 5.786662 10.908690 23 6 0 2.015171 5.282106 10.387266 24 6 0 2.268667 5.360095 9.011568 25 6 0 1.328033 5.933110 8.170860 26 6 0 0.069025 9.646631 2.734900 27 6 0 1.185428 9.289389 1.978352 28 6 0 1.299995 9.719856 0.665845 29 6 0 0.336213 10.505673 0.054439 30 6 0 -0.782279 10.869042 0.796883 31 6 0 -0.894948 10.438595 2.108466 32 1 0 4.000096 11.862411 6.079605 33 1 0 0.813032 12.606196 3.508466 34 1 0 0.897914 7.979762 5.329479 35 1 0 -2.211504 8.977330 4.142488 36 1 0 -2.733953 7.070016 8.957331 37 1 0 -1.029236 6.767023 10.479621 38 1 0 0.623776 5.734177 11.974940 39 1 0 3.197033 4.969426 8.608814 40 1 0 1.518870 5.987187 7.104924 41 1 0 1.958334 8.675360 2.423478 42 1 0 0.459795 10.823372 -0.974721 43 1 0 -1.569052 11.481931 0.371089 44 1 0 -0.941558 11.084399 4.839247 45 1 0 -0.251310 10.109635 6.148737 46 1 0 -0.485277 6.498874 3.638161 47 1 0 -2.260625 6.517190 3.635752 48 1 0 -1.365671 7.427304 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916344 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634434 4.241110 4.792581 0.000000 5 N 5.441379 3.879043 5.595332 2.844283 0.000000 6 N 5.931236 5.179512 6.185443 3.081460 1.348543 7 N 7.626781 5.319511 5.638927 4.495725 2.190271 8 N 2.553702 5.260922 7.401870 2.757461 4.375184 9 N 9.342804 12.683420 13.135883 9.004154 10.161703 10 C 7.211641 5.837822 6.159969 4.060490 2.081029 11 C 6.590635 4.012425 5.246350 3.808670 1.344522 12 C 4.083902 3.009983 5.825426 2.419677 1.444825 13 C 4.031215 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712554 3.806207 5.595034 2.957311 5.049744 16 C 1.734623 4.225017 7.157536 2.930452 4.262398 17 C 1.713047 6.333861 9.519655 4.973064 5.919748 18 C 2.540638 6.346782 8.770157 4.068363 5.337645 19 C 8.183164 11.567600 12.236835 7.970191 9.162876 20 C 3.979676 7.629913 9.467179 4.744726 6.048313 21 C 4.695249 8.721891 10.824723 6.068903 7.046788 22 C 6.069246 9.946376 11.620024 6.954902 7.955393 23 C 6.759227 10.210639 11.198756 6.757108 7.996398 24 C 6.292589 9.301342 9.893023 5.599150 7.132043 25 C 4.977812 7.982407 8.956441 4.461181 6.108942 26 C 5.260875 2.372472 3.623992 2.357430 3.010315 27 C 6.418399 3.621675 2.346598 2.648090 3.654734 28 C 7.588175 4.075548 1.343050 4.033168 4.670759 29 C 7.835388 3.614981 2.350891 4.945814 5.143072 30 C 6.922486 2.342247 3.607710 4.796000 4.704770 31 C 5.602178 1.352672 4.066159 3.684594 3.674987 32 H 7.998991 6.912938 6.801767 4.784029 3.123134 33 H 6.771938 3.404817 5.057489 4.299530 2.134907 34 H 4.096819 4.775338 5.736814 0.977314 3.240286 35 H 2.843562 2.286118 6.225200 3.355306 4.111166 36 H 2.447720 7.244504 10.599482 6.036815 6.843478 37 H 4.419107 8.734585 11.356629 6.573118 7.301693 38 H 6.765910 10.809650 12.669591 7.977205 8.806491 39 H 7.118192 9.739943 9.729654 5.785986 7.456437 40 H 4.921997 7.361046 7.944973 3.610154 5.607158 41 H 6.555293 4.510767 2.588742 2.249368 3.771511 42 H 8.869087 4.502731 2.595567 5.990168 6.112026 43 H 7.364206 2.554670 4.507669 5.765411 5.434781 44 H 4.146783 2.310692 6.149886 3.359350 2.072127 45 H 3.494261 3.840551 6.765632 2.719229 2.043496 46 H 4.204414 4.648737 5.471394 2.622364 5.176813 47 H 3.462222 4.386495 6.569987 3.940044 5.954572 48 H 4.608844 3.468016 4.877593 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442333 6.430805 0.000000 9 N 9.176402 11.265852 7.627323 0.000000 10 C 1.320824 1.357194 5.736162 9.952904 0.000000 11 C 2.201438 1.321502 5.663106 11.335860 2.085608 12 C 2.431695 3.599831 3.369528 10.035436 3.470162 13 C 3.293627 4.409108 2.965391 10.001757 4.286427 14 C 4.606403 5.891176 2.475585 10.044272 5.723957 15 C 5.734112 6.925402 3.169168 10.357320 6.776805 16 C 4.710967 6.426968 1.304380 8.888125 5.982043 17 C 6.029214 8.036130 2.305425 7.756019 7.344980 18 C 5.241767 7.365723 1.377540 6.858430 6.547685 19 C 8.243834 10.390903 6.482208 1.162479 9.105200 20 C 5.630257 7.867197 2.461140 5.389747 6.854098 21 C 6.547402 8.799011 3.730684 4.829851 7.727803 22 C 7.270555 9.521305 4.875019 3.508336 8.343736 23 C 7.190376 9.401666 5.085704 2.591206 8.170506 24 C 6.363511 8.533076 4.248318 3.508903 7.345155 25 C 5.530876 7.727033 2.867747 4.831009 6.645792 26 C 4.018061 4.363506 4.421554 11.335318 4.647512 27 C 4.390303 4.473178 5.177617 11.501027 4.770020 28 C 5.474329 5.047078 6.526876 12.814199 5.615333 29 C 6.165999 5.501312 7.202012 13.905232 6.287923 30 C 5.907614 5.408150 6.683547 13.778276 6.194954 31 C 4.902419 4.858700 5.358713 12.559590 5.424178 32 H 2.100209 2.150289 6.357013 9.658140 1.081901 33 H 3.230214 2.148926 6.155778 12.279160 3.145715 34 H 3.253739 5.037958 1.905806 8.155858 4.394683 35 H 5.082964 6.123448 3.320573 10.941009 6.138306 36 H 6.899145 8.925812 3.349426 7.712843 8.199210 37 H 6.919557 9.124931 4.072014 5.633693 8.124304 38 H 8.103887 10.335495 5.833610 3.490935 9.145833 39 H 6.619811 8.676933 4.888213 3.492330 7.480863 40 H 5.115438 7.205930 2.520782 5.645356 6.206963 41 H 4.181877 4.544973 4.920269 10.692404 4.576213 42 H 7.113254 6.226652 8.275347 14.906670 7.112535 43 H 6.704499 6.077637 7.445160 14.691762 6.963768 44 H 3.259603 3.955541 4.080057 10.965158 4.116278 45 H 2.520744 4.186081 2.760405 9.208932 3.749354 46 H 5.634846 6.959459 2.985550 9.629286 6.662831 47 H 6.634149 7.914835 3.468623 10.540046 7.738672 48 H 6.076894 6.932250 4.175800 11.318448 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379863 1.552341 0.000000 14 C 4.787473 2.541636 1.563887 0.000000 15 C 5.883203 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965560 2.518997 1.503243 2.479218 17 C 7.206950 4.782676 4.811612 3.912248 4.669274 18 C 6.669424 4.379715 4.263869 3.667461 4.342953 19 C 10.374517 8.959078 8.918729 8.913584 9.256454 20 C 7.386170 5.359537 5.275983 4.929739 5.473936 21 C 8.379358 6.405314 6.522802 6.142203 6.763196 22 C 9.258840 7.483784 7.588387 7.339763 7.878746 23 C 9.256739 7.670926 7.619978 7.537285 7.927641 24 C 8.367889 6.824757 6.587841 6.593389 6.867895 25 C 7.390251 5.626473 5.332691 5.231831 5.558165 26 C 3.299751 2.514497 1.523586 2.534748 2.994844 27 C 3.724055 3.582629 2.532698 3.619726 3.661321 28 C 4.385396 4.722796 3.806959 4.766751 4.653913 29 C 4.687418 5.081946 4.350881 5.121835 5.093098 30 C 4.351607 4.392887 3.848361 4.420316 4.634203 31 C 3.660609 3.108405 2.562015 3.123687 3.613631 32 H 3.130601 4.456956 5.211542 6.628248 7.627541 33 H 1.081162 2.855912 3.585511 4.860580 5.904351 34 H 4.397171 2.661772 1.921872 2.470081 3.062070 35 H 4.899173 2.735814 2.167488 1.093491 2.153882 36 H 8.125446 5.740502 5.870897 4.948538 5.668870 37 H 8.625079 6.561758 6.816790 6.309112 7.040332 38 H 10.098494 8.346779 8.551234 8.271028 8.857027 39 H 8.615067 7.279962 6.928069 7.069142 7.210610 40 H 6.837202 5.136425 4.614065 4.607233 4.787241 41 H 4.018586 3.823988 2.724627 3.859937 3.813271 42 H 5.519597 6.129948 5.434746 6.172662 6.057189 43 H 4.996905 5.073692 4.697673 5.095519 5.347374 44 H 2.718987 1.091202 2.188457 2.810164 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068719 4.220178 2.783012 2.168404 1.092503 47 H 6.834479 4.707049 3.511151 2.170146 1.092913 48 H 5.862985 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534334 1.468774 4.227269 0.000000 21 C 4.719454 3.025728 2.501354 3.715883 1.402402 22 C 5.975349 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428728 2.798541 24 C 5.541137 4.942204 3.762445 2.451167 2.423812 25 C 4.158061 3.762391 2.485251 3.716588 1.401812 26 C 3.860724 6.240621 5.749204 10.281018 6.755767 27 C 4.868256 7.229968 6.544738 10.512126 7.359889 28 C 6.122596 8.522755 7.897413 11.846390 8.739473 29 C 6.573672 8.983920 8.545612 12.897766 9.538755 30 C 5.869174 8.214642 7.958921 12.719564 9.088155 31 C 4.527890 6.852965 6.606897 11.479951 7.760431 32 H 6.768174 7.946683 7.060865 8.904273 7.157161 33 H 5.721260 7.616352 7.214056 11.287746 8.079083 34 H 2.423306 4.170786 3.155573 7.093349 3.768570 35 H 2.118879 4.261863 4.330361 9.796776 5.699573 36 H 3.489531 1.080632 2.215236 6.603768 2.939254 37 H 4.825930 2.737571 2.728297 4.581539 2.162645 38 H 6.862944 5.066139 4.646251 2.673963 3.406732 39 H 6.183340 5.881609 4.632052 2.674489 3.407301 40 H 3.779803 4.033569 2.685853 4.591071 2.151789 41 H 4.885021 7.125782 6.264781 9.746496 6.893093 42 H 7.638027 10.050814 9.622183 13.915198 10.609145 43 H 6.515044 8.776696 8.662092 13.614901 9.866100 44 H 3.376750 5.133172 5.001416 9.872519 6.121797 45 H 2.554182 3.920935 3.532034 8.118886 4.475620 46 H 2.763855 4.791723 4.182508 8.565517 5.078143 47 H 2.689341 4.480406 4.393035 9.430207 5.579035 48 H 3.434343 5.703703 5.399226 10.233797 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029951 9.070138 9.021933 7.912609 6.702612 27 C 8.693250 9.599838 9.351825 8.128893 7.045006 28 C 10.076011 10.982743 10.710328 9.465566 8.406277 29 C 10.839020 11.845401 11.699225 10.509116 9.368476 30 C 10.323033 11.429439 11.446180 10.350740 9.120986 31 C 8.969684 10.100000 10.178247 9.135231 7.873606 32 H 7.940261 8.389073 8.111491 7.339916 6.831536 33 H 9.098674 10.063268 10.119551 9.214607 8.156790 34 H 5.100996 5.995338 5.840104 4.722224 3.528064 35 H 6.800790 8.069975 8.397423 7.540840 6.166311 36 H 2.928296 4.248916 5.272145 5.287057 4.290784 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393704 2.142599 1.084234 41 H 8.244078 9.036012 8.656751 7.381750 6.399189 42 H 11.916308 12.911638 12.736545 11.525857 10.407216 43 H 11.054628 12.213236 12.312932 11.263340 10.000947 44 H 7.088590 8.245686 8.555078 7.776983 6.541137 45 H 5.419231 6.517920 6.812275 6.091323 4.901701 46 H 6.433236 7.420230 7.299534 6.144472 4.914626 47 H 6.774081 7.930431 8.086458 7.124096 5.812643 48 H 7.825990 8.928259 8.927677 7.816083 6.534616 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616943 5.600275 6.417935 7.181045 7.194793 33 H 3.148170 3.671666 4.080267 4.070608 3.593800 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100528 36 H 7.294813 8.306222 9.593912 10.024528 9.210568 37 H 8.335408 9.139948 10.509745 11.159139 10.518697 38 H 10.049547 10.624819 12.009935 12.843217 12.381147 39 H 8.134098 8.165272 9.447544 10.583556 10.567245 40 H 5.881385 6.107165 7.445970 8.457230 8.301758 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929891 4.986182 4.051229 45 H 3.459953 4.486550 5.711443 6.135349 5.431480 46 H 3.321371 3.651465 4.732502 5.438046 5.221057 47 H 4.004024 4.723065 5.635196 5.956288 5.402157 48 H 2.662845 3.187463 3.923783 4.232163 3.844614 31 32 33 34 35 31 C 0.000000 32 H 6.462094 0.000000 33 H 3.094461 4.161893 0.000000 34 H 4.431156 5.026050 4.972643 0.000000 35 H 2.829463 7.117591 4.766390 3.474561 0.000000 36 H 7.850874 8.751901 8.539352 5.213388 5.205144 37 H 9.141921 8.403410 9.278303 5.631040 6.814872 38 H 11.035642 9.149304 10.906037 7.019968 8.938913 39 H 9.429244 7.386139 9.487743 5.010200 8.078591 40 H 7.113800 6.459568 7.565976 2.740100 5.624293 41 H 3.368894 5.262447 4.235609 3.170677 4.520368 42 H 3.389605 7.960958 4.837582 6.929719 6.060489 43 H 2.135754 7.984193 4.096514 6.552613 4.572660 44 H 2.806493 5.154002 2.676832 3.641807 2.556947 45 H 4.104422 4.599072 3.786380 2.555046 3.024816 46 H 4.246080 7.405859 6.245142 2.639471 3.062181 47 H 4.424375 8.587225 6.821990 3.870943 2.512266 48 H 3.062527 7.870425 5.725301 3.736988 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305479 0.000000 38 H 4.707948 2.456664 0.000000 39 H 6.301630 4.959095 4.305497 0.000000 40 H 4.763448 4.299950 4.958050 2.472601 0.000000 41 H 8.202800 8.801635 10.082760 7.316195 5.416211 42 H 11.087532 12.242268 13.914759 11.558775 9.475811 43 H 9.723454 11.167103 13.133717 11.532059 9.223449 44 H 6.023834 7.103608 9.055013 8.290384 6.096603 45 H 4.826075 5.525828 7.338600 6.660690 4.587200 46 H 5.803131 6.868288 8.444919 6.372285 4.036939 47 H 5.371113 6.958252 8.858608 7.544067 5.157580 48 H 6.700437 8.105740 9.917370 8.081563 5.697125 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477587 5.986163 4.529483 0.000000 45 H 4.562590 7.194355 6.082833 1.772392 0.000000 46 H 3.490527 6.393209 6.056334 4.762125 4.404013 47 H 4.891515 6.870251 5.982052 4.903849 4.822664 48 H 3.550619 5.129058 4.541989 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9591398935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000034 0.000012 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 93. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3145 1518. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 0.000000521 0.000000340 2 9 0.000000374 0.000001041 0.000000602 3 9 -0.000000275 0.000000460 -0.000000079 4 8 -0.000000033 -0.000000044 -0.000000188 5 7 0.000000542 -0.000000260 0.000000576 6 7 0.000000498 -0.000000356 0.000000204 7 7 0.000001260 -0.000000362 0.000000533 8 7 -0.000000109 -0.000000001 -0.000000272 9 7 -0.000000459 -0.000002033 -0.000001137 10 6 0.000000793 -0.000000729 0.000000254 11 6 0.000000683 -0.000000276 0.000000661 12 6 0.000000620 0.000000211 0.000000312 13 6 0.000000010 0.000000518 0.000000155 14 6 -0.000000215 0.000000423 0.000000093 15 6 -0.000000559 0.000000880 -0.000000049 16 6 -0.000000223 0.000000451 0.000000170 17 6 -0.000000179 0.000000228 -0.000000037 18 6 -0.000000163 -0.000000058 -0.000000157 19 6 -0.000000495 -0.000001638 -0.000001039 20 6 -0.000000170 -0.000000547 -0.000000445 21 6 -0.000000099 -0.000000737 -0.000000286 22 6 -0.000000065 -0.000001190 -0.000000565 23 6 -0.000000281 -0.000001353 -0.000000717 24 6 -0.000000438 -0.000001110 -0.000000623 25 6 -0.000000382 -0.000000716 -0.000000586 26 6 0.000000018 0.000000528 0.000000242 27 6 -0.000000114 0.000000383 0.000000068 28 6 -0.000000274 0.000000694 0.000000102 29 6 0.000000017 0.000000958 0.000000362 30 6 0.000000137 0.000001107 0.000000604 31 6 0.000000037 0.000000984 0.000000424 32 1 0.000000896 -0.000001025 0.000000240 33 1 0.000000797 0.000000311 0.000000632 34 1 -0.000000131 -0.000000200 -0.000000012 35 1 -0.000000002 0.000000894 0.000000338 36 1 -0.000000058 0.000000121 0.000000022 37 1 0.000000024 -0.000000612 -0.000000177 38 1 -0.000000089 -0.000001275 -0.000000560 39 1 -0.000000592 -0.000001251 -0.000000925 40 1 -0.000000448 -0.000000574 -0.000000578 41 1 -0.000000265 0.000000133 -0.000000110 42 1 -0.000000056 0.000001137 0.000000412 43 1 0.000000253 0.000001401 0.000000714 44 1 0.000000584 0.000000433 0.000000633 45 1 0.000000470 0.000000037 0.000000306 46 1 -0.000000666 0.000000542 -0.000000285 47 1 -0.000000673 0.000000974 -0.000000124 48 1 -0.000000570 0.000000979 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000064 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= 1.77D-11 DEPred=-2.88D-11 R=-6.15D-01 Trust test=-6.15D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00300 0.00323 0.00414 0.00606 Eigenvalues --- 0.00800 0.00957 0.01135 0.01413 0.01636 Eigenvalues --- 0.01807 0.01923 0.02045 0.02078 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02274 0.02298 0.02419 Eigenvalues --- 0.02498 0.02519 0.03256 0.04652 0.04689 Eigenvalues --- 0.04920 0.05150 0.05480 0.05558 0.05594 Eigenvalues --- 0.05801 0.05964 0.06756 0.06907 0.07339 Eigenvalues --- 0.07458 0.08559 0.08617 0.09821 0.12773 Eigenvalues --- 0.15160 0.15587 0.15768 0.15836 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16085 0.16186 0.16873 0.18295 Eigenvalues --- 0.19023 0.19406 0.20885 0.22016 0.22074 Eigenvalues --- 0.22367 0.22958 0.23273 0.23422 0.24001 Eigenvalues --- 0.24326 0.24608 0.24788 0.24943 0.25015 Eigenvalues --- 0.25130 0.25289 0.25819 0.26107 0.27091 Eigenvalues --- 0.27803 0.29555 0.29823 0.30792 0.31504 Eigenvalues --- 0.32912 0.33705 0.34451 0.34506 0.34549 Eigenvalues --- 0.34634 0.34685 0.34820 0.35335 0.35419 Eigenvalues --- 0.35425 0.35465 0.35491 0.35496 0.35665 Eigenvalues --- 0.35814 0.35966 0.36041 0.36612 0.37024 Eigenvalues --- 0.40257 0.40423 0.41085 0.42188 0.42447 Eigenvalues --- 0.42997 0.44485 0.45511 0.45951 0.46729 Eigenvalues --- 0.46858 0.46961 0.47590 0.47765 0.48085 Eigenvalues --- 0.48350 0.49095 0.49347 0.51143 0.51792 Eigenvalues --- 0.52532 0.54052 0.54376 0.56563 0.59616 Eigenvalues --- 0.63403 0.68246 1.26525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-8.33179927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73805580D-03 Quartic linear search produced a step of -0.67814. Iteration 1 RMS(Cart)= 0.00002809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 -0.00000 0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 -0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 -0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 -0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 -0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 -0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 -0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.04450 -0.00000 -0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 -0.00000 0.00000 -0.00000 2.06243 R21 2.95532 0.00000 -0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 -0.00000 0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05040 0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 -0.00000 0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 -0.00000 0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 -0.00000 0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 0.00000 1.56490 A2 1.85599 0.00000 -0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 -0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 -0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 -0.00000 0.00000 1.78796 A7 1.78469 -0.00000 -0.00000 0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 -0.00000 0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 -0.00000 0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 -0.00000 0.00000 1.89869 A17 1.85928 0.00000 -0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 -0.00000 0.00000 1.92935 A19 1.91255 0.00000 -0.00000 0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 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0.00000 0.00000 0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 -0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A62 2.09977 -0.00000 -0.00000 0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 -0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 -0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 -0.00000 0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 -0.00000 0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 -0.00000 0.00000 0.00000 2.13702 A75 2.06232 0.00000 0.00000 -0.00000 0.00000 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-0.00000 0.00000 3.13779 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12675 -0.00000 -0.00000 0.00000 0.00000 -3.12675 D102 0.01500 -0.00000 -0.00000 0.00000 0.00000 0.01500 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 -0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 -0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 -0.00000 0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.942593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976637 6.695426 2 9 0 -1.994691 10.815157 2.800199 3 9 0 2.387074 9.360043 -0.035989 4 8 0 1.081032 8.426381 4.479690 5 7 0 1.111801 11.204132 5.090490 6 7 0 2.122530 10.931644 5.940635 7 7 0 2.691110 12.623250 4.552741 8 7 0 -0.489727 7.380864 6.490459 9 7 0 3.765538 4.212352 11.970359 10 6 0 3.042675 11.807422 5.578802 11 6 0 1.467802 12.209648 4.271993 12 6 0 -0.110351 10.433936 5.116215 13 6 0 -0.055249 9.193684 4.184281 14 6 0 -1.352905 8.342865 4.379060 15 6 0 -1.366162 7.118964 3.456170 16 6 0 -1.476039 7.894211 5.808497 17 6 0 -2.183963 7.277363 8.050536 18 6 0 -0.864695 7.031788 7.769193 19 6 0 2.980427 4.692418 11.260082 20 6 0 0.122872 6.437170 8.679380 21 6 0 -0.115387 6.360268 10.059253 22 6 0 0.815464 5.786622 10.908684 23 6 0 2.015175 5.282116 10.387266 24 6 0 2.268691 5.360150 9.011574 25 6 0 1.328055 5.933161 8.170867 26 6 0 0.069021 9.646631 2.734898 27 6 0 1.185421 9.289384 1.978349 28 6 0 1.299987 9.719848 0.665841 29 6 0 0.336207 10.505668 0.054435 30 6 0 -0.782283 10.869041 0.796881 31 6 0 -0.894952 10.438596 2.108464 32 1 0 4.000103 11.862387 6.079622 33 1 0 0.813069 12.606172 3.508444 34 1 0 0.897910 7.979765 5.329480 35 1 0 -2.211508 8.977339 4.142493 36 1 0 -2.733957 7.070016 8.957333 37 1 0 -1.029277 6.766938 10.479613 38 1 0 0.623741 5.734100 11.974929 39 1 0 3.197075 4.969519 8.608824 40 1 0 1.518908 5.987272 7.104936 41 1 0 1.958326 8.675354 2.423474 42 1 0 0.459788 10.823365 -0.974725 43 1 0 -1.569055 11.481931 0.371087 44 1 0 -0.941551 11.084408 4.839242 45 1 0 -0.251313 10.109641 6.148735 46 1 0 -0.485288 6.498880 3.638159 47 1 0 -2.260637 6.517198 3.635759 48 1 0 -1.365687 7.427311 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441385 3.879050 5.595336 2.844279 0.000000 6 N 5.931233 5.179519 6.185463 3.081464 1.348543 7 N 7.626788 5.319524 5.638919 4.495709 2.190271 8 N 2.553702 5.260922 7.401869 2.757460 4.375178 9 N 9.342805 12.683419 13.135878 9.004151 10.161687 10 C 7.211641 5.837832 6.159981 4.060484 2.081029 11 C 6.590645 4.012436 5.246334 3.808653 1.344522 12 C 4.083910 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712550 3.806204 5.595032 2.957312 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262396 17 C 1.713046 6.333865 9.519655 4.973065 5.919750 18 C 2.540639 6.346785 8.770157 4.068363 5.337644 19 C 8.183165 11.567599 12.236830 7.970188 9.162862 20 C 3.979676 7.629915 9.467177 4.744726 6.048308 21 C 4.695248 8.721908 10.824734 6.068918 7.046815 22 C 6.069246 9.946390 11.620033 6.954913 7.955414 23 C 6.759229 10.210640 11.198752 6.757106 7.996386 24 C 6.292591 9.301329 9.893006 5.599133 7.131999 25 C 4.977815 7.982393 8.956424 4.461161 6.108897 26 C 5.260877 2.372472 3.623992 2.357430 3.010318 27 C 6.418400 3.621675 2.346598 2.648090 3.654737 28 C 7.588176 4.075548 1.343050 4.033168 4.670764 29 C 7.835390 3.614981 2.350891 4.945814 5.143078 30 C 6.922489 2.342247 3.607710 4.796000 4.704777 31 C 5.602182 1.352672 4.066159 3.684594 3.674994 32 H 7.998987 6.912949 6.801786 4.784025 3.123134 33 H 6.771955 3.404830 5.057455 4.299508 2.134907 34 H 4.096820 4.775338 5.736814 0.977314 3.240278 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244507 10.599482 6.036816 6.843481 37 H 4.419105 8.734616 11.356652 6.573145 7.301750 38 H 6.765908 10.809672 12.669608 7.977224 8.806529 39 H 7.118195 9.739920 9.729625 5.785955 7.456368 40 H 4.922002 7.361019 7.944942 3.610111 5.607080 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112033 43 H 7.364210 2.554670 4.507669 5.765411 5.434789 44 H 4.146798 2.310692 6.149883 3.359350 2.072128 45 H 3.494266 3.840549 6.765634 2.719231 2.043495 46 H 4.204411 4.648733 5.471388 2.622365 5.176810 47 H 3.462214 4.386494 6.569986 3.940044 5.954572 48 H 4.608839 3.468011 4.877593 3.358151 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442323 6.430792 0.000000 9 N 9.176379 11.265818 7.627323 0.000000 10 C 1.320824 1.357194 5.736149 9.952870 0.000000 11 C 2.201438 1.321502 5.663097 11.335836 2.085608 12 C 2.431695 3.599831 3.369528 10.035433 3.470162 13 C 3.293632 4.409102 2.965391 10.001755 4.286427 14 C 4.606402 5.891173 2.475586 10.044272 5.723955 15 C 5.734115 6.925395 3.169171 10.357324 6.776803 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029207 8.036132 2.305425 7.756021 7.344974 18 C 5.241757 7.365716 1.377540 6.858431 6.547674 19 C 8.243812 10.390872 6.482208 1.162479 9.105169 20 C 5.630244 7.867184 2.461140 5.389748 6.854081 21 C 6.547424 8.799036 3.730688 4.829851 7.727825 22 C 7.270570 9.521321 4.875022 3.508336 8.343749 23 C 7.190356 9.401640 5.085704 2.591206 8.170478 24 C 6.363456 8.533010 4.248315 3.508903 7.345086 25 C 5.530819 7.726969 2.867743 4.831009 6.645725 26 C 4.018073 4.363504 4.421554 11.335315 4.647519 27 C 4.390319 4.473170 5.177616 11.501023 4.770028 28 C 5.474347 5.047073 6.526875 12.814195 5.615346 29 C 6.166016 5.501315 7.202011 13.905228 6.287938 30 C 5.907628 5.408159 6.683547 13.778273 6.194968 31 C 4.902430 4.858707 5.358714 12.559588 5.424189 32 H 2.100209 2.150289 6.356997 9.658097 1.081901 33 H 3.230214 2.148926 6.155772 12.279140 3.145715 34 H 3.253735 5.037940 1.905805 8.155855 4.394671 35 H 5.082963 6.123449 3.320573 10.941009 6.138305 36 H 6.899138 8.925815 3.349426 7.712847 8.199204 37 H 6.919609 9.124993 4.072023 5.633692 8.124360 38 H 8.103922 10.335535 5.833614 3.490935 9.145869 39 H 6.619729 8.676832 4.888207 3.492330 7.480761 40 H 5.115346 7.205828 2.520773 5.645355 6.206858 41 H 4.181893 4.544957 4.920267 10.692399 4.576217 42 H 7.113272 6.226657 8.275347 14.906665 7.112552 43 H 6.704512 6.077651 7.445161 14.691759 6.963785 44 H 3.259601 3.955545 4.080062 10.965157 4.116279 45 H 2.520739 4.186082 2.760406 9.208931 3.749352 46 H 5.634848 6.959445 2.985554 9.629293 6.662825 47 H 6.634149 7.914829 3.468624 10.540051 7.738669 48 H 6.076901 6.932245 4.175802 11.318454 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379855 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883195 3.914314 2.559902 1.532918 0.000000 16 C 5.445185 2.965562 2.518998 1.503243 2.479218 17 C 7.206956 4.782683 4.811615 3.912248 4.669271 18 C 6.669422 4.379719 4.263871 3.667461 4.342953 19 C 10.374496 8.959076 8.918727 8.913584 9.256458 20 C 7.386163 5.359540 5.275984 4.929740 5.473937 21 C 8.379386 6.405342 6.522818 6.142208 6.763192 22 C 9.258860 7.483806 7.588400 7.339767 7.878743 23 C 9.256722 7.670925 7.619977 7.537286 7.927645 24 C 8.367836 6.824732 6.587825 6.593385 6.867904 25 C 7.390199 5.626445 5.332674 5.231827 5.558175 26 C 3.299744 2.514497 1.523586 2.534748 2.994842 27 C 3.724041 3.582629 2.532698 3.619726 3.661319 28 C 4.385384 4.722796 3.806958 4.766751 4.653911 29 C 4.687414 5.081946 4.350881 5.121835 5.093095 30 C 4.351610 4.392888 3.848361 4.420316 4.634201 31 C 3.660613 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211543 6.628246 7.627540 33 H 1.081162 2.855913 3.585500 4.860576 5.904340 34 H 4.397154 2.661771 1.921872 2.470082 3.062073 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125454 5.740509 5.870899 4.948537 5.668867 37 H 8.625141 6.561809 6.816820 6.309122 7.040325 38 H 10.098535 8.346814 8.551254 8.271034 8.857021 39 H 8.614985 7.279920 6.928042 7.069135 7.210624 40 H 6.837115 5.136371 4.614030 4.607224 4.787259 41 H 4.018566 3.823988 2.724626 3.859937 3.813270 42 H 5.519594 6.129948 5.434746 6.172662 6.057186 43 H 4.996913 5.073692 4.697673 5.095519 5.347372 44 H 2.718992 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732535 4.175757 46 H 6.068705 4.220177 2.783011 2.168403 1.092503 47 H 6.834474 4.707049 3.511151 2.170146 1.092913 48 H 5.862978 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715883 1.402402 22 C 5.975352 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942209 3.762445 2.451167 2.423812 25 C 4.158059 3.762396 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281015 6.755768 27 C 4.868255 7.229968 6.544738 10.512122 7.359888 28 C 6.122596 8.522756 7.897413 11.846387 8.739472 29 C 6.573672 8.983921 8.545613 12.897763 9.538755 30 C 5.869175 8.214644 7.958923 12.719562 9.088156 31 C 4.527891 6.852968 6.606899 11.479949 7.760432 32 H 6.768165 7.946673 7.060850 8.904233 7.157139 33 H 5.721261 7.616364 7.214058 11.287729 8.079079 34 H 2.423306 4.170786 3.155573 7.093347 3.768569 35 H 2.118879 4.261863 4.330361 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825937 2.737563 2.728298 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183337 5.881615 4.632053 2.674489 3.407301 40 H 3.779798 4.033577 2.685855 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746492 6.893091 42 H 7.638027 10.050815 9.622184 13.915194 10.609144 43 H 6.515045 8.776699 8.662095 13.614900 9.866102 44 H 3.376758 5.133186 5.001425 9.872519 6.121803 45 H 2.554182 3.920941 3.532039 8.118886 4.475625 46 H 2.763856 4.791722 4.182509 8.565524 5.078146 47 H 2.689340 4.480400 4.393033 9.430211 5.579035 48 H 3.434342 5.703700 5.399227 10.233802 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029966 9.070150 9.021932 7.912593 6.702595 27 C 8.693264 9.599849 9.351823 8.128876 7.044989 28 C 10.076023 10.982753 10.710325 9.465549 8.406260 29 C 10.839033 11.845412 11.699223 10.509100 9.368460 30 C 10.323048 11.429451 11.446179 10.350726 9.120971 31 C 8.969700 10.100013 10.178246 9.135217 7.873591 32 H 7.940279 8.389082 8.111456 7.339838 6.831462 33 H 9.098705 10.063290 10.119538 9.214560 8.156744 34 H 5.101009 5.995348 5.840103 4.722208 3.528044 35 H 6.800796 8.069980 8.397423 7.540835 6.166305 36 H 2.928289 4.248913 5.272149 5.287066 4.290793 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244090 9.036021 8.656747 7.381732 6.399171 42 H 11.916321 12.911649 12.736542 11.525841 10.407201 43 H 11.054643 12.213248 12.312931 11.263327 10.000933 44 H 7.088622 8.245712 8.555081 7.776963 6.541115 45 H 5.419264 6.517946 6.812277 6.091300 4.901674 46 H 6.433233 7.420229 7.299540 6.144485 4.914641 47 H 6.774068 7.930421 8.086461 7.124112 5.812660 48 H 7.825989 8.928258 8.927681 7.816092 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616953 5.600288 6.417953 7.181065 7.194811 33 H 3.148153 3.671637 4.080238 4.070589 3.593793 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294814 8.306222 9.593912 10.024529 9.210570 37 H 8.335437 9.139974 10.509771 11.159166 10.518725 38 H 10.049567 10.624837 12.009953 12.843236 12.381167 39 H 8.134070 8.165243 9.447515 10.583528 10.567219 40 H 5.881352 6.107131 7.445938 8.457200 8.301729 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321367 3.651460 4.732497 5.438040 5.221052 47 H 4.004023 4.723064 5.635195 5.956288 5.402157 48 H 2.662844 3.187464 3.923783 4.232161 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462107 0.000000 33 H 3.094457 4.161893 0.000000 34 H 4.431156 5.026039 4.972626 0.000000 35 H 2.829464 7.117590 4.766394 3.474561 0.000000 36 H 7.850877 8.751891 8.539367 5.213388 5.205143 37 H 9.141950 8.403463 9.278367 5.631064 6.814884 38 H 11.035662 9.149338 10.906080 7.019985 8.938920 39 H 9.429219 7.386024 9.487667 5.010174 8.078583 40 H 7.113770 6.459456 7.565896 2.740057 5.624284 41 H 3.368894 5.262457 4.235576 3.170677 4.520369 42 H 3.389605 7.960980 4.837563 6.929719 6.060491 43 H 2.135754 7.984212 4.096516 6.552614 4.572662 44 H 2.806491 5.154002 2.676841 3.641807 2.556950 45 H 4.104421 4.599069 3.786385 2.555047 3.024810 46 H 4.246076 7.405855 6.245124 2.639475 3.062180 47 H 4.424374 8.587222 6.821985 3.870945 2.512267 48 H 3.062524 7.870430 5.725289 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305456 0.000000 38 H 4.707939 2.456663 0.000000 39 H 6.301642 4.959095 4.305496 0.000000 40 H 4.763461 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801659 10.082776 7.316164 5.416175 42 H 11.087533 12.242295 13.914778 11.558748 9.475782 43 H 9.723457 11.167132 13.133738 11.532035 9.223422 44 H 6.023847 7.103664 9.055052 8.290346 6.096558 45 H 4.826081 5.525885 7.338639 6.660651 4.587148 46 H 5.803130 6.868280 8.444914 6.372304 4.036965 47 H 5.371107 6.958230 8.858591 7.544091 5.157612 48 H 6.700433 8.105736 9.917367 8.081576 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477584 5.986159 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490522 6.393203 6.056329 4.762127 4.404013 47 H 4.891514 6.870250 5.982052 4.903852 4.822662 48 H 3.550622 5.129056 4.541985 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595038193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000009 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000026 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2855 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000016 0.000000612 0.000000237 2 9 0.000000320 0.000001069 0.000000642 3 9 -0.000000324 0.000000480 -0.000000046 4 8 -0.000000129 -0.000000005 -0.000000079 5 7 0.000000630 -0.000000191 0.000000417 6 7 0.000000631 -0.000000534 0.000000220 7 7 0.000000979 -0.000000414 0.000000520 8 7 -0.000000138 0.000000024 -0.000000135 9 7 -0.000000413 -0.000002066 -0.000001087 10 6 0.000000836 -0.000000684 0.000000324 11 6 0.000000795 -0.000000065 0.000000594 12 6 0.000000459 0.000000217 0.000000404 13 6 0.000000054 0.000000316 0.000000184 14 6 -0.000000167 0.000000604 0.000000127 15 6 -0.000000542 0.000000810 -0.000000085 16 6 -0.000000180 0.000000417 0.000000065 17 6 -0.000000099 0.000000131 0.000000001 18 6 -0.000000165 -0.000000083 -0.000000163 19 6 -0.000000566 -0.000001611 -0.000001111 20 6 -0.000000203 -0.000000544 -0.000000369 21 6 -0.000000067 -0.000000694 -0.000000294 22 6 -0.000000057 -0.000001168 -0.000000562 23 6 -0.000000285 -0.000001344 -0.000000714 24 6 -0.000000445 -0.000001140 -0.000000647 25 6 -0.000000369 -0.000000803 -0.000000573 26 6 0.000000014 0.000000564 0.000000231 27 6 -0.000000138 0.000000417 0.000000054 28 6 -0.000000171 0.000000640 0.000000105 29 6 -0.000000030 0.000000978 0.000000369 30 6 0.000000134 0.000001126 0.000000545 31 6 0.000000141 0.000000922 0.000000447 32 1 0.000000897 -0.000001033 0.000000249 33 1 0.000000832 0.000000235 0.000000687 34 1 -0.000000142 -0.000000132 -0.000000159 35 1 -0.000000019 0.000000865 0.000000324 36 1 -0.000000030 0.000000123 0.000000032 37 1 0.000000040 -0.000000565 -0.000000188 38 1 -0.000000073 -0.000001252 -0.000000558 39 1 -0.000000605 -0.000001276 -0.000000926 40 1 -0.000000474 -0.000000583 -0.000000585 41 1 -0.000000259 0.000000140 -0.000000126 42 1 -0.000000050 0.000001137 0.000000406 43 1 0.000000249 0.000001401 0.000000724 44 1 0.000000572 0.000000418 0.000000591 45 1 0.000000466 0.000000044 0.000000341 46 1 -0.000000679 0.000000532 -0.000000283 47 1 -0.000000678 0.000000985 -0.000000115 48 1 -0.000000569 0.000000980 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000597 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 0.000000020 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= -6.32D-11 DEPred=-2.94D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00295 0.00323 0.00410 0.00593 Eigenvalues --- 0.00805 0.00961 0.01143 0.01408 0.01637 Eigenvalues --- 0.01807 0.01923 0.02046 0.02078 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02274 0.02297 0.02421 Eigenvalues --- 0.02498 0.02520 0.03260 0.04655 0.04689 Eigenvalues --- 0.04944 0.05152 0.05481 0.05556 0.05596 Eigenvalues --- 0.05820 0.05976 0.06755 0.06914 0.07346 Eigenvalues --- 0.07454 0.08571 0.08617 0.09837 0.12771 Eigenvalues --- 0.15133 0.15588 0.15777 0.15843 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16186 0.16858 0.18354 Eigenvalues --- 0.19041 0.19414 0.20918 0.22026 0.22154 Eigenvalues --- 0.22385 0.22964 0.23274 0.23428 0.23996 Eigenvalues --- 0.24333 0.24605 0.24788 0.24946 0.25014 Eigenvalues --- 0.25130 0.25287 0.25816 0.26123 0.27063 Eigenvalues --- 0.27798 0.29557 0.29816 0.30770 0.31504 Eigenvalues --- 0.32907 0.33703 0.34454 0.34506 0.34552 Eigenvalues --- 0.34645 0.34688 0.34822 0.35336 0.35419 Eigenvalues --- 0.35426 0.35465 0.35491 0.35496 0.35664 Eigenvalues --- 0.35816 0.35965 0.36041 0.36618 0.37028 Eigenvalues --- 0.40280 0.40432 0.41072 0.42183 0.42450 Eigenvalues --- 0.42998 0.44501 0.45510 0.46018 0.46741 Eigenvalues --- 0.46864 0.46960 0.47587 0.47765 0.48083 Eigenvalues --- 0.48344 0.49085 0.49378 0.51190 0.51820 Eigenvalues --- 0.52549 0.54053 0.54383 0.56545 0.59617 Eigenvalues --- 0.63373 0.68228 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.31623625D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77746706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -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 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.557369D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976633 6.695424 2 9 0 -1.994690 10.815157 2.800200 3 9 0 2.387075 9.360043 -0.035988 4 8 0 1.081033 8.426381 4.479691 5 7 0 1.111801 11.204133 5.090490 6 7 0 2.122533 10.931644 5.940631 7 7 0 2.691105 12.623256 4.552740 8 7 0 -0.489727 7.380864 6.490459 9 7 0 3.765537 4.212352 11.970360 10 6 0 3.042675 11.807425 5.578798 11 6 0 1.467797 12.209653 4.271995 12 6 0 -0.110350 10.433936 5.116216 13 6 0 -0.055249 9.193683 4.184282 14 6 0 -1.352904 8.342864 4.379060 15 6 0 -1.366160 7.118964 3.456169 16 6 0 -1.476039 7.894210 5.808496 17 6 0 -2.183964 7.277358 8.050534 18 6 0 -0.864696 7.031786 7.769193 19 6 0 2.980426 4.692418 11.260082 20 6 0 0.122872 6.437169 8.679379 21 6 0 -0.115384 6.360276 10.059254 22 6 0 0.815467 5.786629 10.908685 23 6 0 2.015174 5.282115 10.387266 24 6 0 2.268687 5.360141 9.011574 25 6 0 1.328051 5.933152 8.170866 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185422 9.289385 1.978350 28 6 0 1.299989 9.719849 0.665842 29 6 0 0.336208 10.505668 0.054436 30 6 0 -0.782281 10.869042 0.796882 31 6 0 -0.894950 10.438597 2.108465 32 1 0 4.000104 11.862390 6.079615 33 1 0 0.813062 12.606178 3.508450 34 1 0 0.897911 7.979765 5.329480 35 1 0 -2.211507 8.977339 4.142493 36 1 0 -2.733959 7.070009 8.957330 37 1 0 -1.029270 6.766952 10.479615 38 1 0 0.623747 5.734114 11.974931 39 1 0 3.197068 4.969505 8.608823 40 1 0 1.518901 5.987258 7.104934 41 1 0 1.958326 8.675354 2.423475 42 1 0 0.459790 10.823365 -0.974724 43 1 0 -1.569053 11.481932 0.371088 44 1 0 -0.941551 11.084407 4.839244 45 1 0 -0.251311 10.109640 6.148736 46 1 0 -0.485287 6.498880 3.638160 47 1 0 -2.260635 6.517198 3.635757 48 1 0 -1.365684 7.427311 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916351 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441388 3.879048 5.595335 2.844280 0.000000 6 N 5.931239 5.179517 6.185457 3.081463 1.348543 7 N 7.626791 5.319520 5.638920 4.495712 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375179 9 N 9.342805 12.683418 13.135877 9.004150 10.161689 10 C 7.211646 5.837829 6.159977 4.060485 2.081029 11 C 6.590647 4.012433 5.246338 3.808657 1.344522 12 C 4.083912 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595031 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333866 9.519654 4.973066 5.919754 18 C 2.540638 6.346785 8.770156 4.068363 5.337646 19 C 8.183165 11.567598 12.236830 7.970187 9.162863 20 C 3.979676 7.629915 9.467177 4.744726 6.048310 21 C 4.695248 8.721905 10.824731 6.068915 7.046811 22 C 6.069246 9.946387 11.620031 6.954911 7.955410 23 C 6.759228 10.210639 11.198752 6.757106 7.996388 24 C 6.292591 9.301330 9.893008 5.599135 7.132006 25 C 4.977814 7.982396 8.956426 4.461164 6.108905 26 C 5.260878 2.372472 3.623992 2.357430 3.010317 27 C 6.418400 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143076 30 C 6.922490 2.342247 3.607710 4.796000 4.704775 31 C 5.602182 1.352672 4.066159 3.684594 3.674992 32 H 7.998993 6.912946 6.801780 4.784025 3.123134 33 H 6.771955 3.404826 5.057465 4.299514 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240280 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244509 10.599482 6.036817 6.843486 37 H 4.419105 8.734610 11.356647 6.573140 7.301741 38 H 6.765908 10.809668 12.669604 7.977220 8.806522 39 H 7.118195 9.739923 9.729628 5.785960 7.456379 40 H 4.922001 7.361024 7.944946 3.610118 5.607094 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112031 43 H 7.364210 2.554670 4.507669 5.765411 5.434787 44 H 4.146799 2.310692 6.149884 3.359350 2.072128 45 H 3.494270 3.840549 6.765633 2.719231 2.043495 46 H 4.204410 4.648734 5.471388 2.622364 5.176810 47 H 3.462213 4.386495 6.569984 3.940044 5.954572 48 H 4.608839 3.468012 4.877592 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442325 6.430795 0.000000 9 N 9.176382 11.265824 7.627323 0.000000 10 C 1.320824 1.357194 5.736151 9.952875 0.000000 11 C 2.201438 1.321502 5.663099 11.335839 2.085608 12 C 2.431695 3.599831 3.369528 10.035432 3.470162 13 C 3.293630 4.409103 2.965391 10.001754 4.286426 14 C 4.606402 5.891174 2.475585 10.044272 5.723955 15 C 5.734114 6.925395 3.169171 10.357323 6.776802 16 C 4.710964 6.426965 1.304380 8.888125 5.982038 17 C 6.029213 8.036136 2.305425 7.756021 7.344980 18 C 5.241762 7.365719 1.377540 6.858430 6.547679 19 C 8.243815 10.390878 6.482207 1.162479 9.105174 20 C 5.630248 7.867188 2.461140 5.389747 6.854086 21 C 6.547422 8.799033 3.730687 4.829850 7.727823 22 C 7.270568 9.521319 4.875022 3.508335 8.343748 23 C 7.190360 9.401645 5.085704 2.591206 8.170483 24 C 6.363466 8.533022 4.248316 3.508902 7.345098 25 C 5.530830 7.726981 2.867744 4.831009 6.645738 26 C 4.018069 4.363504 4.421553 11.335314 4.647516 27 C 4.390314 4.473171 5.177616 11.501022 4.770025 28 C 5.474342 5.047074 6.526875 12.814194 5.615342 29 C 6.166011 5.501314 7.202011 13.905227 6.287933 30 C 5.907624 5.408156 6.683547 13.778272 6.194964 31 C 4.902427 4.858704 5.358713 12.559587 5.424186 32 H 2.100209 2.150289 6.357000 9.658104 1.081901 33 H 3.230214 2.148926 6.155773 12.279142 3.145715 34 H 3.253736 5.037944 1.905805 8.155854 4.394674 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899146 8.925821 3.349426 7.712846 8.199212 37 H 6.919603 9.124984 4.072021 5.633692 8.124353 38 H 8.103917 10.335530 5.833613 3.490935 9.145865 39 H 6.619742 8.676849 4.888208 3.492330 7.480778 40 H 5.115362 7.205847 2.520775 5.645355 6.206877 41 H 4.181888 4.544960 4.920267 10.692399 4.576215 42 H 7.113267 6.226655 8.275346 14.906664 7.112546 43 H 6.704508 6.077646 7.445160 14.691758 6.963780 44 H 3.259601 3.955545 4.080060 10.965155 4.116279 45 H 2.520741 4.186082 2.760405 9.208929 3.749353 46 H 5.634847 6.959447 2.985553 9.629292 6.662825 47 H 6.634149 7.914830 3.468625 10.540050 7.738669 48 H 6.076898 6.932245 4.175802 11.318453 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379857 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883197 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965563 2.518998 1.503243 2.479218 17 C 7.206959 4.782685 4.811615 3.912248 4.669270 18 C 6.669424 4.379719 4.263871 3.667461 4.342953 19 C 10.374499 8.959074 8.918726 8.913584 9.256457 20 C 7.386165 5.359540 5.275984 4.929739 5.473937 21 C 8.379382 6.405337 6.522815 6.142207 6.763192 22 C 9.258857 7.483802 7.588397 7.339766 7.878744 23 C 9.256725 7.670924 7.619976 7.537286 7.927644 24 C 8.367846 6.824736 6.587827 6.593386 6.867903 25 C 7.390209 5.626450 5.332676 5.231828 5.558173 26 C 3.299745 2.514497 1.523586 2.534748 2.994842 27 C 3.724045 3.582629 2.532698 3.619725 3.661318 28 C 4.385387 4.722796 3.806959 4.766751 4.653910 29 C 4.687414 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420316 4.634200 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628246 7.627539 33 H 1.081162 2.855913 3.585503 4.860577 5.904342 34 H 4.397158 2.661771 1.921872 2.470082 3.062073 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125458 5.740512 5.870900 4.948538 5.668866 37 H 8.625131 6.561800 6.816815 6.309120 7.040326 38 H 10.098528 8.346807 8.551250 8.271033 8.857022 39 H 8.614998 7.279926 6.928046 7.069137 7.210622 40 H 6.837131 5.136380 4.614036 4.607226 4.787256 41 H 4.018571 3.823988 2.724626 3.859936 3.813269 42 H 5.519595 6.129948 5.434746 6.172661 6.057186 43 H 4.996910 5.073692 4.697673 5.095519 5.347372 44 H 2.718991 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068708 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707050 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281014 6.755767 27 C 4.868255 7.229968 6.544738 10.512122 7.359887 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983921 8.545613 12.897762 9.538755 30 C 5.869174 8.214645 7.958923 12.719561 9.088156 31 C 4.527891 6.852968 6.606899 11.479948 7.760432 32 H 6.768168 7.946681 7.060856 8.904240 7.157145 33 H 5.721262 7.616365 7.214059 11.287731 8.079081 34 H 2.423306 4.170787 3.155573 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603772 2.939255 37 H 4.825936 2.737565 2.728298 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183337 5.881614 4.632053 2.674488 3.407301 40 H 3.779799 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264779 9.746491 6.893090 42 H 7.638027 10.050815 9.622183 13.915193 10.609144 43 H 6.515045 8.776700 8.662094 13.614899 9.866101 44 H 3.376756 5.133186 5.001424 9.872517 6.121802 45 H 2.554183 3.920944 3.532040 8.118884 4.475624 46 H 2.763856 4.791720 4.182508 8.565522 5.078145 47 H 2.689340 4.480399 4.393033 9.430211 5.579035 48 H 3.434342 5.703699 5.399226 10.233801 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029963 9.070147 9.021931 7.912595 6.702598 27 C 8.693261 9.599846 9.351822 8.128878 7.044991 28 C 10.076020 10.982750 10.710325 9.465551 8.406262 29 C 10.839030 11.845410 11.699223 10.509102 9.368462 30 C 10.323045 11.429448 11.446178 10.350728 9.120974 31 C 8.969697 10.100010 10.178245 9.135219 7.873593 32 H 7.940279 8.389082 8.111463 7.339852 6.831476 33 H 9.098700 10.063286 10.119540 9.214568 8.156753 34 H 5.101006 5.995345 5.840102 4.722210 3.528047 35 H 6.800795 8.069979 8.397423 7.540836 6.166307 36 H 2.928291 4.248914 5.272148 5.287065 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244087 9.036019 8.656747 7.381734 6.399173 42 H 11.916319 12.911647 12.736542 11.525843 10.407203 43 H 11.054640 12.213246 12.312930 11.263329 10.000936 44 H 7.088615 8.245707 8.555079 7.776965 6.541118 45 H 5.419258 6.517941 6.812275 6.091303 4.901678 46 H 6.433233 7.420229 7.299539 6.144483 4.914638 47 H 6.774070 7.930423 8.086461 7.124110 5.812657 48 H 7.825989 8.928258 8.927680 7.816091 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616950 5.600283 6.417947 7.181059 7.194805 33 H 3.148157 3.671644 4.080246 4.070594 3.593795 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294815 8.306223 9.593912 10.024530 9.210571 37 H 8.335431 9.139969 10.509766 11.159161 10.518720 38 H 10.049563 10.624833 12.009949 12.843232 12.381163 39 H 8.134074 8.165247 9.447519 10.583532 10.567222 40 H 5.881358 6.107136 7.445943 8.457205 8.301734 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486551 5.711444 6.135349 5.431479 46 H 3.321367 3.651459 4.732497 5.438040 5.221052 47 H 4.004022 4.723063 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462103 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026041 4.972630 0.000000 35 H 2.829464 7.117590 4.766393 3.474561 0.000000 36 H 7.850878 8.751900 8.539369 5.213389 5.205144 37 H 9.141945 8.403457 9.278356 5.631059 6.814881 38 H 11.035658 9.149334 10.906072 7.019981 8.938919 39 H 9.429222 7.386043 9.487680 5.010177 8.078585 40 H 7.113775 6.459476 7.565911 2.740064 5.624286 41 H 3.368894 5.262453 4.235585 3.170677 4.520368 42 H 3.389605 7.960973 4.837568 6.929719 6.060490 43 H 2.135754 7.984206 4.096515 6.552614 4.572661 44 H 2.806492 5.154002 2.676839 3.641807 2.556949 45 H 4.104421 4.599070 3.786384 2.555046 3.024812 46 H 4.246076 7.405855 6.245128 2.639474 3.062180 47 H 4.424374 8.587222 6.821986 3.870944 2.512267 48 H 3.062524 7.870427 5.725291 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305462 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301639 4.959095 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801654 10.082772 7.316168 5.416180 42 H 11.087534 12.242290 13.914774 11.558752 9.475786 43 H 9.723458 11.167127 13.133734 11.532038 9.223426 44 H 6.023848 7.103653 9.055044 8.290352 6.096566 45 H 4.826085 5.525875 7.338631 6.660656 4.587157 46 H 5.803127 6.868281 8.444914 6.372301 4.036960 47 H 5.371105 6.958234 8.858595 7.544088 5.157607 48 H 6.700432 8.105736 9.917368 8.081574 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490522 6.393203 6.056329 4.762126 4.404013 47 H 4.891513 6.870249 5.982051 4.903852 4.822664 48 H 3.550620 5.129055 4.541986 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594311164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000006 0.000000 -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 3.44D-15 for 308. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2855 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2789 367. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 2 cycles NFock= 2 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 0.000000022 0.000000596 0.000000232 2 9 0.000000312 0.000001067 0.000000647 3 9 -0.000000340 0.000000488 -0.000000034 4 8 -0.000000098 -0.000000007 -0.000000094 5 7 0.000000593 -0.000000075 0.000000346 6 7 0.000000716 -0.000000557 0.000000349 7 7 0.000000869 -0.000000486 0.000000517 8 7 -0.000000138 0.000000021 -0.000000133 9 7 -0.000000430 -0.000002053 -0.000001103 10 6 0.000000831 -0.000000680 0.000000317 11 6 0.000000877 -0.000000021 0.000000528 12 6 0.000000455 0.000000146 0.000000397 13 6 0.000000031 0.000000318 0.000000184 14 6 -0.000000143 0.000000621 0.000000134 15 6 -0.000000546 0.000000786 -0.000000080 16 6 -0.000000202 0.000000388 0.000000038 17 6 -0.000000067 0.000000169 -0.000000004 18 6 -0.000000191 -0.000000132 -0.000000112 19 6 -0.000000515 -0.000001645 -0.000001059 20 6 -0.000000209 -0.000000521 -0.000000392 21 6 -0.000000097 -0.000000740 -0.000000296 22 6 -0.000000055 -0.000001160 -0.000000582 23 6 -0.000000283 -0.000001342 -0.000000725 24 6 -0.000000465 -0.000001134 -0.000000640 25 6 -0.000000334 -0.000000755 -0.000000568 26 6 0.000000009 0.000000567 0.000000244 27 6 -0.000000105 0.000000404 0.000000028 28 6 -0.000000175 0.000000642 0.000000095 29 6 -0.000000032 0.000000974 0.000000381 30 6 0.000000158 0.000001116 0.000000524 31 6 0.000000119 0.000000955 0.000000438 32 1 0.000000888 -0.000001036 0.000000254 33 1 0.000000836 0.000000224 0.000000698 34 1 -0.000000156 -0.000000115 -0.000000150 35 1 -0.000000016 0.000000882 0.000000331 36 1 -0.000000021 0.000000138 0.000000038 37 1 0.000000023 -0.000000573 -0.000000190 38 1 -0.000000089 -0.000001261 -0.000000552 39 1 -0.000000595 -0.000001264 -0.000000936 40 1 -0.000000475 -0.000000578 -0.000000590 41 1 -0.000000256 0.000000142 -0.000000121 42 1 -0.000000052 0.000001136 0.000000415 43 1 0.000000249 0.000001399 0.000000728 44 1 0.000000576 0.000000443 0.000000578 45 1 0.000000459 0.000000009 0.000000362 46 1 -0.000000687 0.000000537 -0.000000289 47 1 -0.000000681 0.000000984 -0.000000112 48 1 -0.000000572 0.000000984 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000597 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 0.000000024 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 Trust test= 0.00D+00 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00298 0.00323 0.00413 0.00602 Eigenvalues --- 0.00801 0.00959 0.01138 0.01409 0.01637 Eigenvalues --- 0.01807 0.01923 0.02045 0.02078 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02274 0.02297 0.02420 Eigenvalues --- 0.02498 0.02519 0.03259 0.04657 0.04689 Eigenvalues --- 0.04927 0.05152 0.05481 0.05557 0.05596 Eigenvalues --- 0.05807 0.05967 0.06756 0.06913 0.07345 Eigenvalues --- 0.07458 0.08560 0.08616 0.09825 0.12775 Eigenvalues --- 0.15155 0.15589 0.15769 0.15834 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16184 0.16862 0.18313 Eigenvalues --- 0.19045 0.19422 0.20922 0.22020 0.22107 Eigenvalues --- 0.22369 0.22963 0.23279 0.23424 0.23999 Eigenvalues --- 0.24325 0.24608 0.24789 0.24947 0.25014 Eigenvalues --- 0.25130 0.25286 0.25818 0.26116 0.27074 Eigenvalues --- 0.27806 0.29560 0.29822 0.30779 0.31509 Eigenvalues --- 0.32926 0.33703 0.34454 0.34507 0.34552 Eigenvalues --- 0.34645 0.34689 0.34821 0.35336 0.35419 Eigenvalues --- 0.35425 0.35466 0.35491 0.35497 0.35665 Eigenvalues --- 0.35819 0.35966 0.36048 0.36619 0.37029 Eigenvalues --- 0.40273 0.40435 0.41034 0.42169 0.42450 Eigenvalues --- 0.42993 0.44511 0.45507 0.46024 0.46748 Eigenvalues --- 0.46872 0.46961 0.47587 0.47765 0.48083 Eigenvalues --- 0.48345 0.49093 0.49371 0.51170 0.51808 Eigenvalues --- 0.52564 0.54053 0.54385 0.56554 0.59627 Eigenvalues --- 0.63382 0.68247 1.26524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.11407185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75857496D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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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=-5.111929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976637 6.695428 2 9 0 -1.994690 10.815160 2.800199 3 9 0 2.387069 9.360033 -0.035991 4 8 0 1.081031 8.426383 4.479692 5 7 0 1.111805 11.204133 5.090488 6 7 0 2.122532 10.931648 5.940635 7 7 0 2.691118 12.623245 4.552733 8 7 0 -0.489728 7.380869 6.490462 9 7 0 3.765539 4.212352 11.970358 10 6 0 3.042680 11.807421 5.578799 11 6 0 1.467810 12.209644 4.271985 12 6 0 -0.110349 10.433941 5.116214 13 6 0 -0.055250 9.193686 4.184282 14 6 0 -1.352906 8.342869 4.379064 15 6 0 -1.366165 7.118968 3.456174 16 6 0 -1.476040 7.894216 5.808500 17 6 0 -2.183965 7.277360 8.050537 18 6 0 -0.864696 7.031789 7.769195 19 6 0 2.980428 4.692418 11.260081 20 6 0 0.122871 6.437170 8.679381 21 6 0 -0.115397 6.360247 10.059251 22 6 0 0.815454 5.786600 10.908682 23 6 0 2.015176 5.282115 10.387266 24 6 0 2.268701 5.360171 9.011578 25 6 0 1.328064 5.933181 8.170871 26 6 0 0.069020 9.646631 2.734898 27 6 0 1.185419 9.289381 1.978349 28 6 0 1.299984 9.719842 0.665840 29 6 0 0.336205 10.505662 0.054434 30 6 0 -0.782284 10.869039 0.796879 31 6 0 -0.894952 10.438597 2.108464 32 1 0 4.000107 11.862387 6.079621 33 1 0 0.813080 12.606165 3.508433 34 1 0 0.897909 7.979768 5.329482 35 1 0 -2.211509 8.977345 4.142497 36 1 0 -2.733960 7.070011 8.957332 37 1 0 -1.029295 6.766899 10.479611 38 1 0 0.623723 5.734060 11.974925 39 1 0 3.197093 4.969558 8.608829 40 1 0 1.518924 5.987309 7.104942 41 1 0 1.958323 8.675350 2.423475 42 1 0 0.459785 10.823357 -0.974727 43 1 0 -1.569055 11.481930 0.371085 44 1 0 -0.941548 11.084414 4.839240 45 1 0 -0.251311 10.109647 6.148735 46 1 0 -0.485292 6.498883 3.638163 47 1 0 -2.260640 6.517204 3.635764 48 1 0 -1.365691 7.427314 2.407834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916354 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441391 3.879051 5.595336 2.844277 0.000000 6 N 5.931238 5.179520 6.185468 3.081465 1.348543 7 N 7.626795 5.319525 5.638917 4.495705 2.190271 8 N 2.553702 5.260923 7.401868 2.757460 4.375178 9 N 9.342805 12.683420 13.135875 9.004150 10.161689 10 C 7.211646 5.837833 6.159984 4.060483 2.081029 11 C 6.590653 4.012437 5.246330 3.808649 1.344522 12 C 4.083916 3.009983 5.825427 2.419676 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002819 5.874925 2.437448 3.842884 15 C 3.712547 3.806203 5.595030 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333869 9.519654 4.973066 5.919758 18 C 2.540639 6.346788 8.770156 4.068364 5.337649 19 C 8.183165 11.567600 12.236828 7.970187 9.162864 20 C 3.979676 7.629918 9.467176 4.744727 6.048312 21 C 4.695248 8.721917 10.824739 6.068925 7.046834 22 C 6.069246 9.946398 11.620037 6.954919 7.955431 23 C 6.759229 10.210642 11.198750 6.757106 7.996389 24 C 6.292592 9.301324 9.892998 5.599126 7.131988 25 C 4.977816 7.982388 8.956416 4.461153 6.108884 26 C 5.260879 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648090 3.654737 28 C 7.588177 4.075548 1.343050 4.033168 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143079 30 C 6.922491 2.342247 3.607710 4.796000 4.704778 31 C 5.602184 1.352672 4.066159 3.684594 3.674994 32 H 7.998991 6.912950 6.801792 4.784025 3.123134 33 H 6.771964 3.404830 5.057446 4.299502 2.134907 34 H 4.096820 4.775338 5.736813 0.977314 3.240278 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447718 7.244512 10.599481 6.036818 6.843490 37 H 4.419105 8.734631 11.356662 6.573158 7.301782 38 H 6.765907 10.809683 12.669616 7.977233 8.806554 39 H 7.118196 9.739911 9.729611 5.785943 7.456345 40 H 4.922004 7.361008 7.944927 3.610093 5.607051 41 H 6.555292 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112033 43 H 7.364212 2.554670 4.507669 5.765411 5.434790 44 H 4.146806 2.310692 6.149883 3.359350 2.072128 45 H 3.494273 3.840548 6.765634 2.719231 2.043495 46 H 4.204407 4.648733 5.471385 2.622365 5.176809 47 H 3.462209 4.386494 6.569983 3.940045 5.954571 48 H 4.608837 3.468010 4.877591 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442323 6.430791 0.000000 9 N 9.176381 11.265818 7.627323 0.000000 10 C 1.320824 1.357194 5.736148 9.952870 0.000000 11 C 2.201438 1.321502 5.663097 11.335837 2.085608 12 C 2.431695 3.599831 3.369530 10.035435 3.470162 13 C 3.293633 4.409100 2.965391 10.001755 4.286427 14 C 4.606403 5.891172 2.475586 10.044272 5.723955 15 C 5.734116 6.925392 3.169171 10.357323 6.776802 16 C 4.710963 6.426964 1.304381 8.888125 5.982037 17 C 6.029213 8.036140 2.305425 7.756022 7.344981 18 C 5.241761 7.365720 1.377540 6.858431 6.547678 19 C 8.243815 10.390873 6.482207 1.162479 9.105169 20 C 5.630248 7.867187 2.461140 5.389747 6.854085 21 C 6.547445 8.799058 3.730690 4.829850 7.727846 22 C 7.270588 9.521340 4.875024 3.508335 8.343768 23 C 7.190359 9.401641 5.085704 2.591205 8.170480 24 C 6.363443 8.532993 4.248314 3.508902 7.345069 25 C 5.530804 7.726952 2.867741 4.831009 6.645708 26 C 4.018076 4.363503 4.421554 11.335315 4.647520 27 C 4.390323 4.473168 5.177616 11.501022 4.770031 28 C 5.474351 5.047072 6.526875 12.814193 5.615349 29 C 6.166020 5.501315 7.202011 13.905227 6.287941 30 C 5.907631 5.408160 6.683547 13.778273 6.194971 31 C 4.902432 4.858707 5.358714 12.559588 5.424191 32 H 2.100209 2.150289 6.356996 9.658097 1.081901 33 H 3.230214 2.148926 6.155772 12.279141 3.145715 34 H 3.253736 5.037937 1.905805 8.155855 4.394670 35 H 5.082963 6.123449 3.320573 10.941009 6.138305 36 H 6.899145 8.925826 3.349426 7.712848 8.199213 37 H 6.919642 9.125029 4.072026 5.633691 8.124395 38 H 8.103949 10.335566 5.833616 3.490935 9.145900 39 H 6.619702 8.676800 4.888205 3.492330 7.480729 40 H 5.115313 7.205793 2.520769 5.645355 6.206822 41 H 4.181897 4.544954 4.920266 10.692397 4.576219 42 H 7.113276 6.226657 8.275346 14.906664 7.112555 43 H 6.704514 6.077652 7.445161 14.691759 6.963787 44 H 3.259600 3.955547 4.080064 10.965160 4.116279 45 H 2.520738 4.186082 2.760408 9.208935 3.749351 46 H 5.634850 6.959442 2.985554 9.629292 6.662825 47 H 6.634150 7.914827 3.468624 10.540049 7.738669 48 H 6.076902 6.932243 4.175802 11.318453 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965564 2.518998 1.503243 2.479218 17 C 7.206965 4.782691 4.811617 3.912248 4.669267 18 C 6.669427 4.379724 4.263873 3.667461 4.342952 19 C 10.374498 8.959078 8.918727 8.913584 9.256457 20 C 7.386167 5.359545 5.275985 4.929740 5.473936 21 C 8.379407 6.405359 6.522826 6.142211 6.763188 22 C 9.258878 7.483820 7.588407 7.339769 7.878740 23 C 9.256724 7.670929 7.619978 7.537286 7.927644 24 C 8.367822 6.824725 6.587820 6.593384 6.867906 25 C 7.390185 5.626437 5.332667 5.231825 5.558177 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619725 3.661317 28 C 4.385380 4.722797 3.806959 4.766751 4.653908 29 C 4.687411 5.081946 4.350881 5.121835 5.093093 30 C 4.351609 4.392888 3.848361 4.420316 4.634199 31 C 3.660611 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211544 6.628246 7.627541 33 H 1.081162 2.855914 3.585496 4.860575 5.904336 34 H 4.397151 2.661772 1.921872 2.470082 3.062074 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125465 5.740518 5.870902 4.948537 5.668863 37 H 8.625175 6.561835 6.816834 6.309127 7.040320 38 H 10.098562 8.346834 8.551265 8.271037 8.857017 39 H 8.614958 7.279904 6.928031 7.069132 7.210627 40 H 6.837084 5.136351 4.614015 4.607220 4.787265 41 H 4.018561 3.823989 2.724626 3.859936 3.813268 42 H 5.519592 6.129948 5.434746 6.172661 6.057184 43 H 4.996913 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188457 2.810168 4.221130 45 H 3.299630 1.091391 2.176350 2.732536 4.175757 46 H 6.068702 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716587 1.401812 26 C 3.860725 6.240625 5.749206 10.281015 6.755769 27 C 4.868255 7.229968 6.544738 10.512121 7.359888 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214646 7.958924 12.719561 9.088157 31 C 4.527892 6.852970 6.606901 11.479949 7.760433 32 H 6.768166 7.946680 7.060853 8.904233 7.157142 33 H 5.721263 7.616374 7.214063 11.287730 8.079084 34 H 2.423306 4.170787 3.155574 7.093347 3.768570 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939257 37 H 4.825941 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183335 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885019 7.125780 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915193 10.609145 43 H 6.515046 8.776702 8.662096 13.614900 9.866103 44 H 3.376760 5.133194 5.001431 9.872523 6.121809 45 H 2.554184 3.920951 3.532046 8.118890 4.475631 46 H 2.763856 4.791718 4.182507 8.565522 5.078144 47 H 2.689339 4.480395 4.393030 9.430210 5.579033 48 H 3.434342 5.703697 5.399225 10.233801 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029974 9.070157 9.021932 7.912587 6.702589 27 C 8.693270 9.599854 9.351822 8.128869 7.044981 28 C 10.076029 10.982758 10.710325 9.465542 8.406252 29 C 10.839040 11.845418 11.699223 10.509094 9.368453 30 C 10.323056 11.429458 11.446179 10.350720 9.120965 31 C 8.969708 10.100020 10.178247 9.135211 7.873585 32 H 7.940301 8.389102 8.111457 7.339819 6.831443 33 H 9.098725 10.063308 10.119540 9.214547 8.156730 34 H 5.101016 5.995353 5.840103 4.722202 3.528037 35 H 6.800799 8.069982 8.397424 7.540834 6.166303 36 H 2.928286 4.248912 5.272151 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244095 9.036026 8.656746 7.381724 6.399162 42 H 11.916328 12.911655 12.736542 11.525835 10.407194 43 H 11.054652 12.213255 12.312932 11.263321 10.000928 44 H 7.088638 8.245727 8.555085 7.776957 6.541108 45 H 5.419282 6.517962 6.812282 6.091293 4.901666 46 H 6.433228 7.420224 7.299538 6.144488 4.914643 47 H 6.774060 7.930414 8.086460 7.124116 5.812665 48 H 7.825986 8.928256 8.927680 7.816093 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600291 6.417958 7.181070 7.194814 33 H 3.148147 3.671628 4.080229 4.070582 3.593788 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294816 8.306223 9.593912 10.024530 9.210572 37 H 8.335450 9.139986 10.509782 11.159178 10.518739 38 H 10.049577 10.624845 12.009962 12.843245 12.381178 39 H 8.134059 8.165230 9.447502 10.583516 10.567208 40 H 5.881338 6.107116 7.445923 8.457186 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651457 4.732494 5.438037 5.221050 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232159 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094453 4.161893 0.000000 34 H 4.431156 5.026039 4.972621 0.000000 35 H 2.829464 7.117590 4.766394 3.474561 0.000000 36 H 7.850880 8.751899 8.539379 5.213389 5.205143 37 H 9.141965 8.403499 9.278400 5.631075 6.814889 38 H 11.035673 9.149369 10.906107 7.019992 8.938924 39 H 9.429208 7.385988 9.487641 5.010163 8.078580 40 H 7.113758 6.459418 7.565867 2.740038 5.624280 41 H 3.368894 5.262461 4.235567 3.170676 4.520368 42 H 3.389605 7.960985 4.837556 6.929719 6.060491 43 H 2.135754 7.984215 4.096514 6.552613 4.572662 44 H 2.806491 5.154002 2.676844 3.641808 2.556950 45 H 4.104421 4.599068 3.786387 2.555047 3.024810 46 H 4.246074 7.405856 6.245118 2.639475 3.062180 47 H 4.424373 8.587222 6.821981 3.870945 2.512267 48 H 3.062522 7.870430 5.725283 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305448 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763467 4.299951 4.958049 2.472599 0.000000 41 H 8.202799 8.801669 10.082784 7.316150 5.416158 42 H 11.087534 12.242307 13.914787 11.558736 9.475768 43 H 9.723459 11.167146 13.133749 11.532024 9.223410 44 H 6.023857 7.103691 9.055073 8.290333 6.096540 45 H 4.826091 5.525913 7.338660 6.660636 4.587127 46 H 5.803125 6.868274 8.444908 6.372308 4.036972 47 H 5.371100 6.958218 8.858582 7.544099 5.157625 48 H 6.700430 8.105732 9.917364 8.081578 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772392 0.000000 46 H 3.490520 6.393200 6.056327 4.762127 4.404014 47 H 4.891512 6.870247 5.982050 4.903853 4.822663 48 H 3.550620 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594168253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2790 367. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 0.000000610 0.000000196 2 9 0.000000319 0.000001068 0.000000633 3 9 -0.000000305 0.000000486 -0.000000077 4 8 -0.000000161 -0.000000001 -0.000000139 5 7 0.000000689 -0.000000170 0.000000440 6 7 0.000000593 -0.000000472 0.000000197 7 7 0.000000995 -0.000000330 0.000000451 8 7 -0.000000335 0.000000063 -0.000000147 9 7 -0.000000464 -0.000002030 -0.000001134 10 6 0.000000814 -0.000000814 0.000000391 11 6 0.000000719 -0.000000112 0.000000653 12 6 0.000000459 0.000000143 0.000000388 13 6 0.000000074 0.000000409 0.000000101 14 6 -0.000000135 0.000000651 0.000000147 15 6 -0.000000535 0.000000763 -0.000000095 16 6 0.000000060 0.000000330 0.000000109 17 6 -0.000000039 0.000000151 0.000000028 18 6 -0.000000079 -0.000000133 -0.000000186 19 6 -0.000000250 -0.000001813 -0.000000826 20 6 -0.000000219 -0.000000534 -0.000000291 21 6 -0.000000099 -0.000000715 -0.000000432 22 6 -0.000000256 -0.000001045 -0.000000532 23 6 -0.000000395 -0.000001286 -0.000000738 24 6 -0.000000459 -0.000001117 -0.000000935 25 6 -0.000000420 -0.000000731 -0.000000570 26 6 0.000000042 0.000000547 0.000000204 27 6 -0.000000225 0.000000445 0.000000109 28 6 -0.000000153 0.000000587 0.000000203 29 6 -0.000000021 0.000001005 0.000000307 30 6 0.000000095 0.000001146 0.000000544 31 6 0.000000217 0.000000853 0.000000540 32 1 0.000000923 -0.000001014 0.000000245 33 1 0.000000833 0.000000247 0.000000689 34 1 -0.000000148 -0.000000132 -0.000000111 35 1 -0.000000016 0.000000873 0.000000330 36 1 -0.000000013 0.000000126 0.000000052 37 1 0.000000073 -0.000000563 -0.000000192 38 1 -0.000000046 -0.000001256 -0.000000518 39 1 -0.000000566 -0.000001309 -0.000000913 40 1 -0.000000488 -0.000000608 -0.000000558 41 1 -0.000000265 0.000000157 -0.000000150 42 1 -0.000000046 0.000001141 0.000000390 43 1 0.000000235 0.000001411 0.000000715 44 1 0.000000596 0.000000428 0.000000582 45 1 0.000000472 0.000000053 0.000000331 46 1 -0.000000700 0.000000545 -0.000000294 47 1 -0.000000693 0.000000971 -0.000000116 48 1 -0.000000573 0.000000979 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000030 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= 2.41D-11 DEPred=-5.11D-12 R=-4.71D+00 Trust test=-4.71D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00294 0.00323 0.00411 0.00597 Eigenvalues --- 0.00805 0.00960 0.01142 0.01407 0.01637 Eigenvalues --- 0.01807 0.01923 0.02046 0.02078 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02249 0.02262 0.02274 0.02297 0.02421 Eigenvalues --- 0.02498 0.02520 0.03260 0.04656 0.04690 Eigenvalues --- 0.04942 0.05154 0.05481 0.05556 0.05596 Eigenvalues --- 0.05826 0.05970 0.06755 0.06913 0.07345 Eigenvalues --- 0.07456 0.08573 0.08619 0.09840 0.12771 Eigenvalues --- 0.15132 0.15589 0.15776 0.15838 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16085 0.16183 0.16860 0.18328 Eigenvalues --- 0.19044 0.19414 0.20916 0.22025 0.22141 Eigenvalues --- 0.22374 0.22965 0.23275 0.23426 0.23996 Eigenvalues --- 0.24336 0.24595 0.24790 0.24945 0.25016 Eigenvalues --- 0.25131 0.25287 0.25817 0.26136 0.27059 Eigenvalues --- 0.27799 0.29559 0.29819 0.30774 0.31511 Eigenvalues --- 0.32916 0.33694 0.34455 0.34506 0.34555 Eigenvalues --- 0.34645 0.34688 0.34820 0.35337 0.35419 Eigenvalues --- 0.35426 0.35463 0.35491 0.35496 0.35664 Eigenvalues --- 0.35817 0.35966 0.36040 0.36617 0.37033 Eigenvalues --- 0.40273 0.40433 0.41066 0.42184 0.42451 Eigenvalues --- 0.43008 0.44480 0.45512 0.46012 0.46733 Eigenvalues --- 0.46880 0.46961 0.47583 0.47765 0.48081 Eigenvalues --- 0.48338 0.49086 0.49371 0.51178 0.51821 Eigenvalues --- 0.52558 0.54051 0.54381 0.56547 0.59627 Eigenvalues --- 0.63406 0.68254 1.26532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.19552070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77908365D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 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0.00000 0.00000 3.13965 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11741 0.00000 0.00000 0.00000 0.00000 -3.11741 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13301 0.00000 0.00000 -0.00000 -0.00000 -3.13301 D99 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.793752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976628 6.695422 2 9 0 -1.994689 10.815159 2.800201 3 9 0 2.387073 9.360042 -0.035990 4 8 0 1.081032 8.426380 4.479689 5 7 0 1.111802 11.204131 5.090491 6 7 0 2.122534 10.931641 5.940631 7 7 0 2.691108 12.623253 4.552741 8 7 0 -0.489727 7.380864 6.490459 9 7 0 3.765538 4.212358 11.970362 10 6 0 3.042677 11.807421 5.578798 11 6 0 1.467800 12.209651 4.271996 12 6 0 -0.110349 10.433935 5.116217 13 6 0 -0.055249 9.193683 4.184281 14 6 0 -1.352905 8.342865 4.379060 15 6 0 -1.366162 7.118965 3.456168 16 6 0 -1.476039 7.894209 5.808496 17 6 0 -2.183965 7.277354 8.050533 18 6 0 -0.864696 7.031785 7.769192 19 6 0 2.980427 4.692422 11.260084 20 6 0 0.122872 6.437169 8.679379 21 6 0 -0.115385 6.360275 10.059253 22 6 0 0.815466 5.786630 10.908685 23 6 0 2.015175 5.282118 10.387267 24 6 0 2.268689 5.360146 9.011575 25 6 0 1.328052 5.933155 8.170866 26 6 0 0.069021 9.646631 2.734899 27 6 0 1.185421 9.289384 1.978349 28 6 0 1.299987 9.719849 0.665842 29 6 0 0.336207 10.505669 0.054437 30 6 0 -0.782282 10.869044 0.796883 31 6 0 -0.894950 10.438598 2.108466 32 1 0 4.000107 11.862385 6.079615 33 1 0 0.813064 12.606177 3.508451 34 1 0 0.897910 7.979764 5.329479 35 1 0 -2.211508 8.977340 4.142493 36 1 0 -2.733960 7.070003 8.957328 37 1 0 -1.029273 6.766949 10.479613 38 1 0 0.623745 5.734113 11.974931 39 1 0 3.197071 4.969511 8.608825 40 1 0 1.518903 5.987261 7.104935 41 1 0 1.958325 8.675352 2.423474 42 1 0 0.459788 10.823367 -0.974723 43 1 0 -1.569053 11.481935 0.371089 44 1 0 -0.941550 11.084407 4.839245 45 1 0 -0.251310 10.109639 6.148736 46 1 0 -0.485289 6.498880 3.638158 47 1 0 -2.260637 6.517200 3.635756 48 1 0 -1.365686 7.427312 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441391 3.879048 5.595335 2.844280 0.000000 6 N 5.931242 5.179517 6.185458 3.081462 1.348543 7 N 7.626794 5.319520 5.638921 4.495712 2.190271 8 N 2.553702 5.260921 7.401868 2.757459 4.375177 9 N 9.342805 12.683416 13.135878 9.004150 10.161685 10 C 7.211649 5.837829 6.159977 4.060484 2.081029 11 C 6.590650 4.012433 5.246339 3.808657 1.344522 12 C 4.083915 3.009983 5.825426 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712547 3.806205 5.595031 2.957311 5.049743 16 C 1.734623 4.225019 7.157536 2.930452 4.262398 17 C 1.713046 6.333867 9.519655 4.973066 5.919756 18 C 2.540638 6.346785 8.770157 4.068363 5.337645 19 C 8.183164 11.567597 12.236831 7.970187 9.162859 20 C 3.979676 7.629914 9.467177 4.744726 6.048308 21 C 4.695248 8.721904 10.824732 6.068915 7.046810 22 C 6.069246 9.946386 11.620031 6.954911 7.955408 23 C 6.759228 10.210638 11.198753 6.757106 7.996384 24 C 6.292591 9.301329 9.893008 5.599134 7.132002 25 C 4.977814 7.982395 8.956426 4.461163 6.108901 26 C 5.260879 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654737 28 C 7.588177 4.075548 1.343050 4.033168 4.670763 29 C 7.835390 3.614981 2.350891 4.945814 5.143077 30 C 6.922490 2.342247 3.607710 4.796000 4.704775 31 C 5.602183 1.352672 4.066159 3.684594 3.674992 32 H 7.998996 6.912946 6.801780 4.784025 3.123134 33 H 6.771958 3.404826 5.057465 4.299514 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240279 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244510 10.599482 6.036818 6.843488 37 H 4.419105 8.734609 11.356648 6.573141 7.301741 38 H 6.765908 10.809666 12.669605 7.977221 8.806521 39 H 7.118195 9.739922 9.729629 5.785959 7.456373 40 H 4.922001 7.361023 7.944946 3.610116 5.607089 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112031 43 H 7.364211 2.554670 4.507669 5.765411 5.434787 44 H 4.146803 2.310692 6.149884 3.359350 2.072128 45 H 3.494273 3.840549 6.765634 2.719231 2.043495 46 H 4.204408 4.648734 5.471387 2.622364 5.176810 47 H 3.462210 4.386495 6.569984 3.940044 5.954572 48 H 4.608837 3.468012 4.877591 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442323 6.430793 0.000000 9 N 9.176376 11.265818 7.627323 0.000000 10 C 1.320824 1.357194 5.736149 9.952869 0.000000 11 C 2.201438 1.321502 5.663097 11.335835 2.085608 12 C 2.431695 3.599831 3.369526 10.035429 3.470162 13 C 3.293630 4.409103 2.965390 10.001753 4.286426 14 C 4.606402 5.891173 2.475586 10.044272 5.723955 15 C 5.734114 6.925395 3.169172 10.357326 6.776802 16 C 4.710964 6.426966 1.304380 8.888125 5.982039 17 C 6.029215 8.036138 2.305425 7.756020 7.344982 18 C 5.241761 7.365719 1.377540 6.858430 6.547678 19 C 8.243810 10.390872 6.482208 1.162479 9.105168 20 C 5.630246 7.867186 2.461140 5.389747 6.854084 21 C 6.547421 8.799032 3.730687 4.829850 7.727822 22 C 7.270566 9.521317 4.875022 3.508335 8.343746 23 C 7.190355 9.401640 5.085704 2.591206 8.170478 24 C 6.363460 8.533016 4.248316 3.508902 7.345092 25 C 5.530824 7.726977 2.867744 4.831009 6.645733 26 C 4.018070 4.363504 4.421553 11.335314 4.647516 27 C 4.390315 4.473172 5.177616 11.501023 4.770025 28 C 5.474342 5.047074 6.526875 12.814194 5.615342 29 C 6.166011 5.501314 7.202011 13.905228 6.287933 30 C 5.907624 5.408156 6.683547 13.778272 6.194964 31 C 4.902427 4.858704 5.358713 12.559586 5.424186 32 H 2.100209 2.150289 6.356999 9.658097 1.081901 33 H 3.230214 2.148926 6.155772 12.279138 3.145715 34 H 3.253735 5.037943 1.905805 8.155854 4.394672 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899148 8.925824 3.349426 7.712846 8.199215 37 H 6.919603 9.124984 4.072021 5.633692 8.124353 38 H 8.103915 10.335528 5.833613 3.490935 9.145863 39 H 6.619734 8.676841 4.888209 3.492330 7.480769 40 H 5.115356 7.205841 2.520775 5.645355 6.206870 41 H 4.181889 4.544960 4.920267 10.692400 4.576215 42 H 7.113267 6.226655 8.275346 14.906665 7.112547 43 H 6.704508 6.077647 7.445160 14.691758 6.963780 44 H 3.259601 3.955545 4.080059 10.965153 4.116279 45 H 2.520741 4.186082 2.760404 9.208926 3.749353 46 H 5.634847 6.959447 2.985555 9.629296 6.662825 47 H 6.634149 7.914830 3.468626 10.540054 7.738669 48 H 6.076898 6.932245 4.175803 11.318455 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379857 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883197 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206961 4.782687 4.811616 3.912248 4.669269 18 C 6.669424 4.379719 4.263871 3.667461 4.342953 19 C 10.374495 8.959072 8.918725 8.913584 9.256460 20 C 7.386163 5.359538 5.275983 4.929740 5.473938 21 C 8.379381 6.405337 6.522815 6.142207 6.763193 22 C 9.258855 7.483800 7.588397 7.339766 7.878745 23 C 9.256721 7.670922 7.619976 7.537286 7.927647 24 C 8.367841 6.824732 6.587826 6.593386 6.867906 25 C 7.390205 5.626447 5.332676 5.231828 5.558176 26 C 3.299745 2.514497 1.523586 2.534748 2.994842 27 C 3.724045 3.582629 2.532698 3.619725 3.661318 28 C 4.385387 4.722796 3.806958 4.766751 4.653910 29 C 4.687415 5.081946 4.350881 5.121835 5.093094 30 C 4.351609 4.392888 3.848361 4.420316 4.634200 31 C 3.660612 3.108405 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628246 7.627539 33 H 1.081162 2.855913 3.585503 4.860577 5.904342 34 H 4.397157 2.661771 1.921872 2.470082 3.062074 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125460 5.740514 5.870901 4.948538 5.668865 37 H 8.625131 6.561800 6.816815 6.309120 7.040326 38 H 10.098526 8.346806 8.551250 8.271032 8.857023 39 H 8.614992 7.279922 6.928044 7.069137 7.210625 40 H 6.837126 5.136377 4.614034 4.607227 4.787259 41 H 4.018571 3.823989 2.724626 3.859936 3.813268 42 H 5.519595 6.129948 5.434746 6.172661 6.057185 43 H 4.996911 5.073692 4.697673 5.095519 5.347372 44 H 2.718991 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068708 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707050 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942208 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749205 10.281014 6.755767 27 C 4.868255 7.229968 6.544738 10.512122 7.359888 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983921 8.545613 12.897762 9.538755 30 C 5.869174 8.214645 7.958923 12.719560 9.088155 31 C 4.527891 6.852969 6.606899 11.479948 7.760431 32 H 6.768168 7.946683 7.060855 8.904233 7.157143 33 H 5.721262 7.616367 7.214059 11.287727 8.079079 34 H 2.423307 4.170787 3.155573 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737564 2.728297 4.581538 2.162645 38 H 6.862946 5.066135 4.646251 2.673963 3.406732 39 H 6.183338 5.881614 4.632053 2.674489 3.407301 40 H 3.779800 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746492 6.893091 42 H 7.638027 10.050815 9.622183 13.915194 10.609144 43 H 6.515045 8.776700 8.662094 13.614898 9.866101 44 H 3.376757 5.133188 5.001424 9.872515 6.121801 45 H 2.554184 3.920947 3.532040 8.118881 4.475623 46 H 2.763856 4.791719 4.182509 8.565526 5.078147 47 H 2.689340 4.480398 4.393033 9.430214 5.579037 48 H 3.434342 5.703698 5.399227 10.233804 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029963 9.070147 9.021931 7.912595 6.702597 27 C 8.693261 9.599847 9.351822 8.128878 7.044991 28 C 10.076021 10.982751 10.710325 9.465551 8.406262 29 C 10.839031 11.845410 11.699223 10.509102 9.368462 30 C 10.323045 11.429448 11.446178 10.350727 9.120973 31 C 8.969696 10.100009 10.178245 9.135218 7.873593 32 H 7.940278 8.389080 8.111457 7.339845 6.831470 33 H 9.098699 10.063284 10.119537 9.214564 8.156749 34 H 5.101007 5.995346 5.840102 4.722209 3.528046 35 H 6.800794 8.069978 8.397423 7.540836 6.166307 36 H 2.928290 4.248913 5.272148 5.287064 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036020 8.656747 7.381734 6.399173 42 H 11.916319 12.911647 12.736542 11.525843 10.407203 43 H 11.054640 12.213245 12.312930 11.263328 10.000935 44 H 7.088615 8.245705 8.555076 7.776962 6.541116 45 H 5.419257 6.517939 6.812273 6.091299 4.901675 46 H 6.433234 7.420231 7.299542 6.144487 4.914641 47 H 6.774071 7.930425 8.086464 7.124114 5.812661 48 H 7.825990 8.928260 8.927683 7.816094 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616950 5.600283 6.417947 7.181059 7.194806 33 H 3.148157 3.671645 4.080246 4.070594 3.593795 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294816 8.306223 9.593912 10.024530 9.210571 37 H 8.335431 9.139969 10.509766 11.159161 10.518719 38 H 10.049563 10.624833 12.009950 12.843232 12.381163 39 H 8.134074 8.165246 9.447519 10.583532 10.567222 40 H 5.881357 6.107136 7.445942 8.457204 8.301733 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321367 3.651459 4.732496 5.438040 5.221052 47 H 4.004022 4.723063 5.635193 5.956286 5.402156 48 H 2.662844 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462103 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026040 4.972629 0.000000 35 H 2.829464 7.117590 4.766393 3.474561 0.000000 36 H 7.850879 8.751903 8.539371 5.213389 5.205144 37 H 9.141945 8.403458 9.278356 5.631060 6.814880 38 H 11.035658 9.149333 10.906071 7.019981 8.938918 39 H 9.429221 7.386033 9.487675 5.010176 8.078585 40 H 7.113774 6.459469 7.565907 2.740062 5.624286 41 H 3.368894 5.262454 4.235585 3.170677 4.520368 42 H 3.389605 7.960974 4.837568 6.929719 6.060490 43 H 2.135754 7.984206 4.096516 6.552614 4.572661 44 H 2.806491 5.154002 2.676839 3.641807 2.556949 45 H 4.104421 4.599070 3.786384 2.555046 3.024812 46 H 4.246076 7.405855 6.245128 2.639475 3.062180 47 H 4.424374 8.587222 6.821986 3.870945 2.512267 48 H 3.062524 7.870427 5.725291 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305461 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301639 4.959095 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801654 10.082774 7.316168 5.416179 42 H 11.087534 12.242290 13.914774 11.558752 9.475786 43 H 9.723458 11.167126 13.133733 11.532037 9.223426 44 H 6.023851 7.103653 9.055043 8.290348 6.096563 45 H 4.826088 5.525875 7.338630 6.660652 4.587153 46 H 5.803126 6.868282 8.444916 6.372305 4.036964 47 H 5.371103 6.958234 8.858596 7.544093 5.157612 48 H 6.700431 8.105736 9.917369 8.081577 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772391 0.000000 46 H 3.490522 6.393202 6.056329 4.762126 4.404014 47 H 4.891513 6.870249 5.982051 4.903852 4.822664 48 H 3.550619 5.129055 4.541985 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594518474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000024 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3103 757. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000047 0.000000573 0.000000277 2 9 0.000000295 0.000001071 0.000000664 3 9 -0.000000351 0.000000485 -0.000000016 4 8 -0.000000058 -0.000000034 -0.000000101 5 7 0.000000532 -0.000000130 0.000000373 6 7 0.000000740 -0.000000578 0.000000373 7 7 0.000000904 -0.000000551 0.000000610 8 7 -0.000000090 0.000000016 -0.000000187 9 7 -0.000000510 -0.000002005 -0.000001178 10 6 0.000000842 -0.000000569 0.000000220 11 6 0.000000946 0.000000021 0.000000499 12 6 0.000000421 0.000000158 0.000000389 13 6 0.000000022 0.000000281 0.000000247 14 6 -0.000000165 0.000000581 0.000000118 15 6 -0.000000552 0.000000808 -0.000000081 16 6 -0.000000184 0.000000434 0.000000053 17 6 -0.000000125 0.000000189 0.000000010 18 6 -0.000000254 -0.000000097 -0.000000117 19 6 -0.000000314 -0.000001763 -0.000000874 20 6 -0.000000191 -0.000000543 -0.000000409 21 6 -0.000000113 -0.000000725 -0.000000266 22 6 -0.000000124 -0.000001150 -0.000000545 23 6 -0.000000354 -0.000001300 -0.000000818 24 6 -0.000000435 -0.000001121 -0.000000692 25 6 -0.000000335 -0.000000751 -0.000000584 26 6 -0.000000036 0.000000575 0.000000300 27 6 -0.000000019 0.000000380 -0.000000036 28 6 -0.000000212 0.000000691 0.000000034 29 6 -0.000000041 0.000000958 0.000000432 30 6 0.000000210 0.000001098 0.000000498 31 6 0.000000070 0.000001007 0.000000356 32 1 0.000000855 -0.000001048 0.000000247 33 1 0.000000813 0.000000228 0.000000682 34 1 -0.000000166 -0.000000111 -0.000000148 35 1 -0.000000022 0.000000893 0.000000324 36 1 -0.000000017 0.000000134 0.000000007 37 1 0.000000028 -0.000000585 -0.000000182 38 1 -0.000000077 -0.000001271 -0.000000534 39 1 -0.000000580 -0.000001274 -0.000000926 40 1 -0.000000466 -0.000000578 -0.000000592 41 1 -0.000000244 0.000000128 -0.000000104 42 1 -0.000000055 0.000001128 0.000000438 43 1 0.000000259 0.000001388 0.000000739 44 1 0.000000564 0.000000450 0.000000580 45 1 0.000000457 -0.000000003 0.000000367 46 1 -0.000000670 0.000000532 -0.000000282 47 1 -0.000000673 0.000000995 -0.000000108 48 1 -0.000000571 0.000000988 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000035 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= -2.46D-11 DEPred=-4.79D-12 R= 5.12D+00 Trust test= 5.12D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00299 0.00323 0.00414 0.00608 Eigenvalues --- 0.00800 0.00957 0.01134 0.01409 0.01637 Eigenvalues --- 0.01807 0.01923 0.02044 0.02078 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02274 0.02297 0.02420 Eigenvalues --- 0.02498 0.02519 0.03258 0.04658 0.04690 Eigenvalues --- 0.04918 0.05150 0.05481 0.05557 0.05595 Eigenvalues --- 0.05806 0.05963 0.06756 0.06915 0.07343 Eigenvalues --- 0.07460 0.08560 0.08616 0.09823 0.12775 Eigenvalues --- 0.15159 0.15588 0.15767 0.15826 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16085 0.16183 0.16870 0.18291 Eigenvalues --- 0.19044 0.19426 0.20934 0.22013 0.22084 Eigenvalues --- 0.22357 0.22964 0.23276 0.23423 0.23999 Eigenvalues --- 0.24325 0.24601 0.24791 0.24947 0.25015 Eigenvalues --- 0.25131 0.25287 0.25819 0.26122 0.27065 Eigenvalues --- 0.27812 0.29564 0.29823 0.30785 0.31514 Eigenvalues --- 0.32926 0.33701 0.34453 0.34507 0.34551 Eigenvalues --- 0.34637 0.34690 0.34820 0.35337 0.35419 Eigenvalues --- 0.35425 0.35464 0.35491 0.35498 0.35666 Eigenvalues --- 0.35818 0.35966 0.36056 0.36614 0.37028 Eigenvalues --- 0.40271 0.40432 0.41080 0.42180 0.42448 Eigenvalues --- 0.42986 0.44533 0.45509 0.45966 0.46734 Eigenvalues --- 0.46874 0.46960 0.47582 0.47755 0.48082 Eigenvalues --- 0.48343 0.49076 0.49356 0.51152 0.51797 Eigenvalues --- 0.52580 0.54053 0.54384 0.56552 0.59620 Eigenvalues --- 0.63406 0.68245 1.26546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.11245906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75912227D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.826739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976636 6.695428 2 9 0 -1.994689 10.815163 2.800199 3 9 0 2.387067 9.360028 -0.035993 4 8 0 1.081031 8.426384 4.479692 5 7 0 1.111807 11.204134 5.090486 6 7 0 2.122534 10.931649 5.940635 7 7 0 2.691123 12.623242 4.552730 8 7 0 -0.489728 7.380872 6.490464 9 7 0 3.765540 4.212352 11.970358 10 6 0 3.042682 11.807420 5.578798 11 6 0 1.467814 12.209643 4.271982 12 6 0 -0.110347 10.433943 5.116214 13 6 0 -0.055250 9.193688 4.184282 14 6 0 -1.352906 8.342872 4.379065 15 6 0 -1.366168 7.118970 3.456175 16 6 0 -1.476040 7.894218 5.808502 17 6 0 -2.183966 7.277359 8.050537 18 6 0 -0.864697 7.031789 7.769196 19 6 0 2.980428 4.692418 11.260082 20 6 0 0.122871 6.437170 8.679382 21 6 0 -0.115403 6.360236 10.059251 22 6 0 0.815449 5.786589 10.908681 23 6 0 2.015176 5.282115 10.387267 24 6 0 2.268706 5.360182 9.011580 25 6 0 1.328069 5.933192 8.170873 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289379 1.978348 28 6 0 1.299982 9.719839 0.665839 29 6 0 0.336203 10.505659 0.054433 30 6 0 -0.782284 10.869038 0.796879 31 6 0 -0.894952 10.438597 2.108464 32 1 0 4.000109 11.862386 6.079620 33 1 0 0.813085 12.606163 3.508428 34 1 0 0.897909 7.979770 5.329482 35 1 0 -2.211509 8.977348 4.142499 36 1 0 -2.733961 7.070008 8.957332 37 1 0 -1.029305 6.766878 10.479610 38 1 0 0.623714 5.734041 11.974923 39 1 0 3.197102 4.969577 8.608832 40 1 0 1.518933 5.987329 7.104945 41 1 0 1.958321 8.675347 2.423474 42 1 0 0.459783 10.823353 -0.974729 43 1 0 -1.569055 11.481929 0.371084 44 1 0 -0.941546 11.084417 4.839240 45 1 0 -0.251310 10.109650 6.148734 46 1 0 -0.485295 6.498884 3.638164 47 1 0 -2.260643 6.517206 3.635766 48 1 0 -1.365693 7.427316 2.407835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441395 3.879051 5.595337 2.844277 0.000000 6 N 5.931241 5.179520 6.185471 3.081466 1.348543 7 N 7.626799 5.319525 5.638917 4.495703 2.190271 8 N 2.553702 5.260923 7.401867 2.757459 4.375178 9 N 9.342806 12.683421 13.135875 9.004151 10.161690 10 C 7.211649 5.837834 6.159987 4.060482 2.081029 11 C 6.590657 4.012437 5.246329 3.808647 1.344522 12 C 4.083920 3.009983 5.825427 2.419676 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712544 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262398 17 C 1.713046 6.333872 9.519654 4.973067 5.919762 18 C 2.540639 6.346789 8.770156 4.068365 5.337651 19 C 8.183166 11.567602 12.236828 7.970188 9.162865 20 C 3.979676 7.629919 9.467176 4.744727 6.048314 21 C 4.695247 8.721922 10.824742 6.068929 7.046844 22 C 6.069245 9.946402 11.620040 6.954923 7.955439 23 C 6.759229 10.210643 11.198750 6.757107 7.996391 24 C 6.292593 9.301322 9.892994 5.599122 7.131981 25 C 4.977816 7.982386 8.956412 4.461149 6.108877 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648090 3.654738 28 C 7.588177 4.075548 1.343050 4.033168 4.670765 29 C 7.835391 3.614981 2.350891 4.945814 5.143079 30 C 6.922492 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998994 6.912950 6.801795 4.784025 3.123134 33 H 6.771969 3.404830 5.057443 4.299500 2.134907 34 H 4.096821 4.775338 5.736813 0.977314 3.240277 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447718 7.244514 10.599481 6.036819 6.843495 37 H 4.419104 8.734639 11.356668 6.573164 7.301798 38 H 6.765907 10.809690 12.669620 7.977239 8.806567 39 H 7.118197 9.739906 9.729604 5.785937 7.456333 40 H 4.922005 7.361003 7.944919 3.610084 5.607036 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364214 2.554670 4.507669 5.765411 5.434790 44 H 4.146811 2.310692 6.149884 3.359350 2.072128 45 H 3.494277 3.840548 6.765635 2.719232 2.043495 46 H 4.204405 4.648733 5.471383 2.622366 5.176809 47 H 3.462205 4.386494 6.569981 3.940045 5.954571 48 H 4.608835 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442323 6.430791 0.000000 9 N 9.176382 11.265818 7.627323 0.000000 10 C 1.320824 1.357194 5.736147 9.952870 0.000000 11 C 2.201438 1.321502 5.663097 11.335837 2.085608 12 C 2.431695 3.599831 3.369530 10.035437 3.470162 13 C 3.293634 4.409100 2.965391 10.001756 4.286427 14 C 4.606403 5.891171 2.475586 10.044273 5.723955 15 C 5.734116 6.925391 3.169172 10.357324 6.776802 16 C 4.710963 6.426965 1.304381 8.888125 5.982037 17 C 6.029217 8.036144 2.305425 7.756022 7.344985 18 C 5.241763 7.365722 1.377540 6.858431 6.547680 19 C 8.243816 10.390873 6.482208 1.162479 9.105170 20 C 5.630250 7.867189 2.461140 5.389748 6.854087 21 C 6.547455 8.799069 3.730691 4.829850 7.727857 22 C 7.270598 9.521350 4.875025 3.508335 8.343778 23 C 7.190361 9.401642 5.085705 2.591206 8.170480 24 C 6.363435 8.532984 4.248313 3.508903 7.345060 25 C 5.530796 7.726943 2.867740 4.831009 6.645698 26 C 4.018077 4.363502 4.421554 11.335315 4.647521 27 C 4.390325 4.473168 5.177615 11.501022 4.770032 28 C 5.474354 5.047072 6.526874 12.814193 5.615351 29 C 6.166021 5.501316 7.202011 13.905227 6.287943 30 C 5.907632 5.408161 6.683548 13.778274 6.194972 31 C 4.902433 4.858707 5.358714 12.559589 5.424192 32 H 2.100209 2.150289 6.356995 9.658097 1.081901 33 H 3.230214 2.148926 6.155771 12.279141 3.145715 34 H 3.253736 5.037936 1.905805 8.155855 4.394669 35 H 5.082963 6.123449 3.320573 10.941009 6.138305 36 H 6.899150 8.925831 3.349426 7.712849 8.199218 37 H 6.919659 9.125047 4.072028 5.633691 8.124414 38 H 8.103963 10.335581 5.833617 3.490935 9.145915 39 H 6.619688 8.676783 4.888204 3.492330 7.480712 40 H 5.115296 7.205774 2.520767 5.645355 6.206803 41 H 4.181899 4.544953 4.920266 10.692398 4.576220 42 H 7.113278 6.226658 8.275346 14.906664 7.112557 43 H 6.704515 6.077653 7.445161 14.691760 6.963788 44 H 3.259600 3.955547 4.080064 10.965162 4.116279 45 H 2.520738 4.186082 2.760408 9.208937 3.749351 46 H 5.634850 6.959441 2.985555 9.629293 6.662825 47 H 6.634150 7.914826 3.468625 10.540050 7.738669 48 H 6.076903 6.932242 4.175803 11.318454 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552341 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206969 4.782695 4.811619 3.912248 4.669266 18 C 6.669429 4.379727 4.263873 3.667462 4.342951 19 C 10.374498 8.959080 8.918728 8.913585 9.256458 20 C 7.386169 5.359547 5.275986 4.929740 5.473936 21 C 8.379417 6.405367 6.522831 6.142212 6.763187 22 C 9.258887 7.483827 7.588410 7.339770 7.878739 23 C 9.256725 7.670930 7.619979 7.537287 7.927645 24 C 8.367815 6.824721 6.587817 6.593383 6.867908 25 C 7.390177 5.626432 5.332664 5.231824 5.558179 26 C 3.299740 2.514497 1.523586 2.534748 2.994841 27 C 3.724036 3.582629 2.532698 3.619725 3.661316 28 C 4.385380 4.722797 3.806959 4.766750 4.653907 29 C 4.687411 5.081946 4.350881 5.121834 5.093092 30 C 4.351609 4.392888 3.848361 4.420315 4.634198 31 C 3.660611 3.108406 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211544 6.628246 7.627541 33 H 1.081162 2.855914 3.585495 4.860574 5.904334 34 H 4.397150 2.661772 1.921872 2.470082 3.062074 35 H 4.899175 2.735812 2.167487 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668861 37 H 8.625192 6.561849 6.816842 6.309129 7.040318 38 H 10.098576 8.346844 8.551270 8.271038 8.857015 39 H 8.614944 7.279896 6.928026 7.069131 7.210630 40 H 6.837067 5.136339 4.614007 4.607219 4.787268 41 H 4.018560 3.823989 2.724626 3.859935 3.813267 42 H 5.519592 6.129949 5.434746 6.172661 6.057182 43 H 4.996913 5.073693 4.697673 5.095519 5.347369 44 H 2.718995 1.091202 2.188458 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732536 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834471 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594643 2.534336 1.468775 4.227270 0.000000 21 C 4.719460 3.025723 2.501355 3.715882 1.402402 22 C 5.975354 4.403166 3.772238 2.451087 2.423364 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942211 3.762446 2.451167 2.423812 25 C 4.158058 3.762399 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749207 10.281016 6.755769 27 C 4.868255 7.229969 6.544739 10.512122 7.359888 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983922 8.545614 12.897762 9.538756 30 C 5.869175 8.214648 7.958925 12.719562 9.088158 31 C 4.527892 6.852972 6.606902 11.479950 7.760434 32 H 6.768165 7.946683 7.060855 8.904233 7.157143 33 H 5.721263 7.616378 7.214065 11.287731 8.079086 34 H 2.423306 4.170788 3.155574 7.093347 3.768570 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603775 2.939257 37 H 4.825942 2.737558 2.728299 4.581537 2.162646 38 H 6.862950 5.066132 4.646251 2.673963 3.406732 39 H 6.183335 5.881619 4.632053 2.674489 3.407301 40 H 3.779796 4.033582 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915193 10.609145 43 H 6.515046 8.776703 8.662097 13.614901 9.866104 44 H 3.376762 5.133199 5.001434 9.872525 6.121811 45 H 2.554185 3.920955 3.532049 8.118892 4.475633 46 H 2.763856 4.791716 4.182507 8.565523 5.078144 47 H 2.689339 4.480392 4.393029 9.430210 5.579032 48 H 3.434342 5.703695 5.399225 10.233802 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029978 9.070160 9.021933 7.912585 6.702585 27 C 8.693273 9.599857 9.351822 8.128865 7.044977 28 C 10.076033 10.982761 10.710325 9.465539 8.406249 29 C 10.839044 11.845421 11.699223 10.509090 9.368450 30 C 10.323060 11.429461 11.446180 10.350717 9.120962 31 C 8.969712 10.100024 10.178248 9.135209 7.873582 32 H 7.940312 8.389112 8.111457 7.339809 6.831433 33 H 9.098734 10.063316 10.119541 9.214540 8.156723 34 H 5.101019 5.995356 5.840103 4.722199 3.528033 35 H 6.800801 8.069984 8.397424 7.540833 6.166303 36 H 2.928285 4.248911 5.272151 5.287072 4.290799 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244098 9.036029 8.656746 7.381720 6.399158 42 H 11.916331 12.911658 12.736542 11.525831 10.407191 43 H 11.054656 12.213259 12.312933 11.263319 10.000925 44 H 7.088647 8.245734 8.555087 7.776953 6.541104 45 H 5.419291 6.517969 6.812284 6.091290 4.901661 46 H 6.433226 7.420223 7.299539 6.144490 4.914646 47 H 6.774057 7.930412 8.086460 7.124119 5.812668 48 H 7.825985 8.928255 8.927681 7.816095 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380246 2.723145 2.395680 1.385001 32 H 5.616957 5.600293 6.417960 7.181072 7.194816 33 H 3.148145 3.671625 4.080227 4.070580 3.593787 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294818 8.306224 9.593913 10.024531 9.210574 37 H 8.335457 9.139992 10.509788 11.159185 10.518746 38 H 10.049582 10.624851 12.009967 12.843251 12.381183 39 H 8.134054 8.165224 9.447496 10.583510 10.567202 40 H 5.881331 6.107108 7.445916 8.457179 8.301710 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402154 48 H 2.662842 3.187461 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094452 4.161893 0.000000 34 H 4.431156 5.026038 4.972620 0.000000 35 H 2.829465 7.117589 4.766394 3.474560 0.000000 36 H 7.850881 8.751903 8.539385 5.213390 5.205143 37 H 9.141972 8.403518 9.278416 5.631081 6.814892 38 H 11.035679 9.149385 10.906120 7.019997 8.938926 39 H 9.429203 7.385969 9.487628 5.010158 8.078578 40 H 7.113751 6.459398 7.565852 2.740029 5.624278 41 H 3.368894 5.262463 4.235564 3.170676 4.520368 42 H 3.389605 7.960988 4.837555 6.929718 6.060491 43 H 2.135754 7.984217 4.096513 6.552613 4.572662 44 H 2.806491 5.154002 2.676845 3.641808 2.556950 45 H 4.104421 4.599067 3.786387 2.555048 3.024809 46 H 4.246074 7.405856 6.245116 2.639476 3.062180 47 H 4.424372 8.587222 6.821980 3.870945 2.512267 48 H 3.062521 7.870431 5.725281 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305444 0.000000 38 H 4.707935 2.456662 0.000000 39 H 6.301649 4.959094 4.305496 0.000000 40 H 4.763470 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801675 10.082789 7.316144 5.416149 42 H 11.087535 12.242313 13.914792 11.558730 9.475761 43 H 9.723461 11.167153 13.133755 11.532019 9.223404 44 H 6.023862 7.103704 9.055083 8.290325 6.096530 45 H 4.826096 5.525928 7.338671 6.660629 4.587116 46 H 5.803122 6.868271 8.444906 6.372312 4.036978 47 H 5.371096 6.958212 8.858577 7.544105 5.157632 48 H 6.700428 8.105731 9.917363 8.081580 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194356 6.082832 1.772392 0.000000 46 H 3.490518 6.393198 6.056326 4.762127 4.404014 47 H 4.891511 6.870246 5.982049 4.903853 4.822663 48 H 3.550619 5.129052 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724281 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593002990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2043 972. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2856 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000147 0.000000630 0.000000176 2 9 0.000000349 0.000001056 0.000000613 3 9 -0.000000281 0.000000486 -0.000000102 4 8 -0.000000157 0.000000006 -0.000000169 5 7 0.000000799 -0.000000119 0.000000438 6 7 0.000000510 -0.000000441 0.000000127 7 7 0.000001021 -0.000000254 0.000000396 8 7 -0.000000373 0.000000062 -0.000000102 9 7 -0.000000405 -0.000002065 -0.000001081 10 6 0.000000834 -0.000000914 0.000000475 11 6 0.000000544 -0.000000216 0.000000703 12 6 0.000000524 0.000000184 0.000000376 13 6 0.000000057 0.000000463 0.000000037 14 6 -0.000000142 0.000000637 0.000000132 15 6 -0.000000536 0.000000766 -0.000000076 16 6 0.000000080 0.000000288 0.000000084 17 6 -0.000000010 0.000000157 0.000000013 18 6 -0.000000004 -0.000000173 -0.000000170 19 6 -0.000000506 -0.000001659 -0.000001055 20 6 -0.000000217 -0.000000523 -0.000000297 21 6 -0.000000093 -0.000000707 -0.000000483 22 6 -0.000000076 -0.000001111 -0.000000575 23 6 -0.000000325 -0.000001327 -0.000000670 24 6 -0.000000494 -0.000001142 -0.000000776 25 6 -0.000000444 -0.000000733 -0.000000539 26 6 0.000000063 0.000000555 0.000000152 27 6 -0.000000287 0.000000462 0.000000164 28 6 -0.000000143 0.000000554 0.000000264 29 6 -0.000000007 0.000001021 0.000000265 30 6 0.000000054 0.000001153 0.000000583 31 6 0.000000242 0.000000809 0.000000607 32 1 0.000000953 -0.000001003 0.000000247 33 1 0.000000855 0.000000260 0.000000705 34 1 -0.000000150 -0.000000149 -0.000000071 35 1 -0.000000010 0.000000873 0.000000336 36 1 -0.000000019 0.000000127 0.000000077 37 1 0.000000072 -0.000000536 -0.000000183 38 1 -0.000000047 -0.000001225 -0.000000531 39 1 -0.000000596 -0.000001322 -0.000000923 40 1 -0.000000498 -0.000000632 -0.000000565 41 1 -0.000000275 0.000000169 -0.000000165 42 1 -0.000000042 0.000001149 0.000000371 43 1 0.000000225 0.000001421 0.000000705 44 1 0.000000609 0.000000411 0.000000580 45 1 0.000000470 0.000000055 0.000000331 46 1 -0.000000707 0.000000550 -0.000000298 47 1 -0.000000695 0.000000965 -0.000000119 48 1 -0.000000573 0.000000981 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000058 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= 4.77D-11 DEPred=-8.83D-12 R=-5.41D+00 Trust test=-5.41D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00179 0.00292 0.00323 0.00408 0.00591 Eigenvalues --- 0.00808 0.00963 0.01147 0.01407 0.01637 Eigenvalues --- 0.01807 0.01924 0.02047 0.02078 0.02080 Eigenvalues --- 0.02139 0.02151 0.02179 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02250 0.02262 0.02274 0.02297 0.02422 Eigenvalues --- 0.02498 0.02523 0.03261 0.04656 0.04690 Eigenvalues --- 0.04963 0.05155 0.05479 0.05555 0.05596 Eigenvalues --- 0.05841 0.05981 0.06754 0.06913 0.07354 Eigenvalues --- 0.07453 0.08580 0.08620 0.09847 0.12768 Eigenvalues --- 0.15102 0.15586 0.15782 0.15842 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16017 0.16085 0.16181 0.16858 0.18355 Eigenvalues --- 0.19046 0.19404 0.20899 0.22027 0.22185 Eigenvalues --- 0.22396 0.22965 0.23274 0.23432 0.23992 Eigenvalues --- 0.24339 0.24588 0.24790 0.24944 0.25017 Eigenvalues --- 0.25132 0.25288 0.25816 0.26154 0.27038 Eigenvalues --- 0.27795 0.29561 0.29818 0.30768 0.31513 Eigenvalues --- 0.32917 0.33685 0.34455 0.34506 0.34554 Eigenvalues --- 0.34645 0.34687 0.34819 0.35337 0.35419 Eigenvalues --- 0.35427 0.35462 0.35491 0.35497 0.35664 Eigenvalues --- 0.35817 0.35966 0.36040 0.36610 0.37036 Eigenvalues --- 0.40280 0.40431 0.41056 0.42183 0.42451 Eigenvalues --- 0.43015 0.44471 0.45512 0.46061 0.46741 Eigenvalues --- 0.46885 0.46964 0.47576 0.47769 0.48079 Eigenvalues --- 0.48330 0.49087 0.49393 0.51170 0.51823 Eigenvalues --- 0.52558 0.54050 0.54373 0.56540 0.59629 Eigenvalues --- 0.63421 0.68246 1.26558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.98803965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79381622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.162315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976625 6.695418 2 9 0 -1.994689 10.815156 2.800201 3 9 0 2.387080 9.360054 -0.035986 4 8 0 1.081034 8.426378 4.479689 5 7 0 1.111797 11.204131 5.090493 6 7 0 2.122533 10.931639 5.940627 7 7 0 2.691092 12.623267 4.552751 8 7 0 -0.489726 7.380858 6.490455 9 7 0 3.765535 4.212355 11.970363 10 6 0 3.042670 11.807428 5.578800 11 6 0 1.467785 12.209661 4.272006 12 6 0 -0.110352 10.433930 5.116218 13 6 0 -0.055248 9.193680 4.184281 14 6 0 -1.352902 8.342859 4.379056 15 6 0 -1.366156 7.118959 3.456163 16 6 0 -1.476038 7.894202 5.808491 17 6 0 -2.183963 7.277353 8.050530 18 6 0 -0.864695 7.031782 7.769189 19 6 0 2.980425 4.692420 11.260084 20 6 0 0.122873 6.437168 8.679377 21 6 0 -0.115368 6.360310 10.059256 22 6 0 0.815482 5.786665 10.908689 23 6 0 2.015174 5.282117 10.387267 24 6 0 2.268672 5.360108 9.011570 25 6 0 1.328037 5.933118 8.170860 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185425 9.289389 1.978350 28 6 0 1.299992 9.719856 0.665844 29 6 0 0.336212 10.505676 0.054439 30 6 0 -0.782279 10.869047 0.796884 31 6 0 -0.894949 10.438598 2.108467 32 1 0 4.000101 11.862393 6.079614 33 1 0 0.813044 12.606190 3.508468 34 1 0 0.897912 7.979760 5.329477 35 1 0 -2.211506 8.977332 4.142488 36 1 0 -2.733957 7.070002 8.957326 37 1 0 -1.029241 6.767015 10.479618 38 1 0 0.623774 5.734177 11.974939 39 1 0 3.197041 4.969445 8.608816 40 1 0 1.518875 5.987197 7.104925 41 1 0 1.958330 8.675357 2.423475 42 1 0 0.459794 10.823376 -0.974720 43 1 0 -1.569051 11.481937 0.371092 44 1 0 -0.941555 11.084400 4.839248 45 1 0 -0.251312 10.109632 6.148737 46 1 0 -0.485283 6.498875 3.638155 47 1 0 -2.260631 6.517194 3.635749 48 1 0 -1.365678 7.427308 2.407824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441386 3.879045 5.595333 2.844282 0.000000 6 N 5.931240 5.179513 6.185448 3.081459 1.348543 7 N 7.626788 5.319515 5.638927 4.495721 2.190271 8 N 2.553702 5.260921 7.401869 2.757459 4.375178 9 N 9.342803 12.683415 13.135880 9.004151 10.161686 10 C 7.211646 5.837825 6.159972 4.060487 2.081029 11 C 6.590643 4.012428 5.246348 3.808666 1.344522 12 C 4.083909 3.009982 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712550 3.806206 5.595033 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713047 6.333864 9.519655 4.973065 5.919750 18 C 2.540638 6.346782 8.770157 4.068362 5.337642 19 C 8.183163 11.567595 12.236832 7.970188 9.162860 20 C 3.979676 7.629912 9.467178 4.744725 6.048305 21 C 4.695248 8.721890 10.824723 6.068903 7.046782 22 C 6.069246 9.946374 11.620023 6.954901 7.955384 23 C 6.759227 10.210636 11.198754 6.757106 7.996384 24 C 6.292589 9.301338 9.893020 5.599146 7.132027 25 C 4.977813 7.982404 8.956438 4.461177 6.108928 26 C 5.260877 2.372472 3.623992 2.357429 3.010316 27 C 6.418400 3.621675 2.346598 2.648089 3.654735 28 C 7.588176 4.075548 1.343050 4.033167 4.670761 29 C 7.835389 3.614981 2.350891 4.945814 5.143074 30 C 6.922488 2.342247 3.607710 4.796000 4.704772 31 C 5.602181 1.352672 4.066159 3.684594 3.674989 32 H 7.998994 6.912941 6.801772 4.784026 3.123134 33 H 6.771948 3.404822 5.057484 4.299525 2.134907 34 H 4.096821 4.775338 5.736813 0.977314 3.240282 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447720 7.244506 10.599482 6.036816 6.843481 37 H 4.419106 8.734585 11.356629 6.573119 7.301692 38 H 6.765909 10.809648 12.669591 7.977205 8.806483 39 H 7.118193 9.739939 9.729650 5.785980 7.456417 40 H 4.921998 7.361043 7.944970 3.610148 5.607142 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112028 43 H 7.364209 2.554670 4.507669 5.765411 5.434783 44 H 4.146794 2.310691 6.149885 3.359350 2.072127 45 H 3.494268 3.840550 6.765633 2.719230 2.043495 46 H 4.204410 4.648736 5.471391 2.622365 5.176812 47 H 3.462215 4.386495 6.569986 3.940044 5.954572 48 H 4.608840 3.468015 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442325 6.430797 0.000000 9 N 9.176380 11.265826 7.627323 0.000000 10 C 1.320824 1.357194 5.736153 9.952876 0.000000 11 C 2.201438 1.321502 5.663100 11.335839 2.085608 12 C 2.431695 3.599831 3.369525 10.035427 3.470162 13 C 3.293628 4.409107 2.965390 10.001753 4.286427 14 C 4.606402 5.891176 2.475585 10.044272 5.723956 15 C 5.734112 6.925401 3.169171 10.357326 6.776803 16 C 4.710965 6.426967 1.304380 8.888124 5.982041 17 C 6.029213 8.036132 2.305425 7.756019 7.344979 18 C 5.241760 7.365718 1.377540 6.858430 6.547678 19 C 8.243813 10.390879 6.482207 1.162479 9.105174 20 C 5.630245 7.867186 2.461140 5.389746 6.854085 21 C 6.547393 8.799002 3.730684 4.829850 7.727793 22 C 7.270542 9.521291 4.875019 3.508335 8.343720 23 C 7.190357 9.401645 5.085704 2.591206 8.170483 24 C 6.363490 8.533052 4.248318 3.508902 7.345129 25 C 5.530857 7.727013 2.867747 4.831008 6.645770 26 C 4.018063 4.363507 4.421553 11.335314 4.647513 27 C 4.390306 4.473178 5.177616 11.501024 4.770022 28 C 5.474333 5.047078 6.526875 12.814196 5.615337 29 C 6.166003 5.501315 7.202011 13.905228 6.287927 30 C 5.907617 5.408154 6.683547 13.778272 6.194958 31 C 4.902421 4.858703 5.358712 12.559586 5.424181 32 H 2.100209 2.150289 6.357003 9.658107 1.081901 33 H 3.230214 2.148926 6.155774 12.279142 3.145715 34 H 3.253735 5.037952 1.905805 8.155854 4.394677 35 H 5.082963 6.123449 3.320573 10.941008 6.138306 36 H 6.899145 8.925816 3.349426 7.712842 8.199211 37 H 6.919553 9.124928 4.072014 5.633692 8.124299 38 H 8.103876 10.335484 5.833610 3.490935 9.145820 39 H 6.619785 8.676903 4.888213 3.492329 7.480831 40 H 5.115417 7.205908 2.520782 5.645355 6.206939 41 H 4.181880 4.544970 4.920267 10.692401 4.576214 42 H 7.113258 6.226655 8.275346 14.906666 7.112540 43 H 6.704502 6.077642 7.445159 14.691757 6.963773 44 H 3.259602 3.955542 4.080056 10.965149 4.116279 45 H 2.520743 4.186081 2.760402 9.208922 3.749354 46 H 5.634845 6.959456 2.985554 9.629295 6.662829 47 H 6.634148 7.914834 3.468626 10.540055 7.738671 48 H 6.076894 6.932250 4.175802 11.318454 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379862 1.552342 0.000000 14 C 4.787473 2.541637 1.563887 0.000000 15 C 5.883202 3.914314 2.559903 1.532918 0.000000 16 C 5.445187 2.965562 2.518997 1.503243 2.479218 17 C 7.206953 4.782680 4.811614 3.912248 4.669272 18 C 6.669421 4.379714 4.263868 3.667461 4.342955 19 C 10.374499 8.959069 8.918724 8.913583 9.256459 20 C 7.386162 5.359534 5.275981 4.929739 5.473939 21 C 8.379352 6.405312 6.522801 6.142203 6.763198 22 C 9.258830 7.483780 7.588385 7.339763 7.878749 23 C 9.256723 7.670919 7.619975 7.537286 7.927647 24 C 8.367870 6.824748 6.587837 6.593389 6.867902 25 C 7.390236 5.626465 5.332688 5.231832 5.558171 26 C 3.299750 2.514497 1.523586 2.534748 2.994843 27 C 3.724054 3.582629 2.532698 3.619725 3.661319 28 C 4.385395 4.722796 3.806958 4.766751 4.653912 29 C 4.687419 5.081946 4.350881 5.121835 5.093097 30 C 4.351610 4.392887 3.848361 4.420316 4.634202 31 C 3.660612 3.108405 2.562015 3.123687 3.613630 32 H 3.130601 4.456956 5.211542 6.628247 7.627540 33 H 1.081162 2.855913 3.585510 4.860580 5.904350 34 H 4.397165 2.661772 1.921872 2.470083 3.062073 35 H 4.899174 2.735814 2.167488 1.093491 2.153882 36 H 8.125451 5.740507 5.870899 4.948538 5.668868 37 H 8.625078 6.561759 6.816791 6.309112 7.040333 38 H 10.098485 8.346775 8.551233 8.271028 8.857030 39 H 8.615043 7.279951 6.928063 7.069143 7.210618 40 H 6.837184 5.136415 4.614060 4.607234 4.787249 41 H 4.018582 3.823989 2.724626 3.859937 3.813270 42 H 5.519598 6.129948 5.434746 6.172662 6.057188 43 H 4.996908 5.073692 4.697673 5.095519 5.347374 44 H 2.718987 1.091202 2.188457 2.810166 4.221129 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068716 4.220178 2.783012 2.168404 1.092503 47 H 6.834479 4.707049 3.511151 2.170146 1.092913 48 H 5.862984 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607118 5.695955 0.000000 20 C 3.594642 2.534334 1.468774 4.227268 0.000000 21 C 4.719454 3.025728 2.501354 3.715882 1.402402 22 C 5.975349 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203273 4.267236 1.428727 2.798541 24 C 5.541137 4.942204 3.762445 2.451167 2.423812 25 C 4.158061 3.762391 2.485251 3.716587 1.401812 26 C 3.860724 6.240622 5.749203 10.281014 6.755766 27 C 4.868255 7.229968 6.544737 10.512123 7.359887 28 C 6.122596 8.522755 7.897412 11.846387 8.739472 29 C 6.573672 8.983920 8.545612 12.897763 9.538754 30 C 5.869174 8.214643 7.958921 12.719560 9.088154 31 C 4.527891 6.852966 6.606897 11.479947 7.760429 32 H 6.768171 7.946682 7.060857 8.904242 7.157146 33 H 5.721262 7.616357 7.214054 11.287730 8.079076 34 H 2.423307 4.170787 3.155573 7.093346 3.768568 35 H 2.118879 4.261863 4.330361 9.796774 5.699572 36 H 3.489531 1.080632 2.215236 6.603768 2.939254 37 H 4.825930 2.737571 2.728297 4.581538 2.162645 38 H 6.862943 5.066138 4.646251 2.673963 3.406732 39 H 6.183340 5.881609 4.632052 2.674488 3.407301 40 H 3.779803 4.033569 2.685853 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746493 6.893091 42 H 7.638027 10.050814 9.622183 13.915194 10.609144 43 H 6.515045 8.776698 8.662092 13.614897 9.866099 44 H 3.376754 5.133179 5.001417 9.872511 6.121795 45 H 2.554183 3.920939 3.532033 8.118877 4.475617 46 H 2.763855 4.791722 4.182510 8.565525 5.078148 47 H 2.689340 4.480404 4.393037 9.430215 5.579040 48 H 3.434342 5.703701 5.399227 10.233803 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029950 9.070137 9.021930 7.912605 6.702609 27 C 8.693250 9.599837 9.351823 8.128889 7.045003 28 C 10.076010 10.982742 10.710326 9.465563 8.406274 29 C 10.839019 11.845400 11.699223 10.509113 9.368473 30 C 10.323032 11.429437 11.446177 10.350737 9.120984 31 C 8.969683 10.099998 10.178244 9.135227 7.873603 32 H 7.940249 8.389054 8.111464 7.339886 6.831511 33 H 9.098670 10.063260 10.119538 9.214591 8.156777 34 H 5.100996 5.995337 5.840102 4.722220 3.528060 35 H 6.800789 8.069974 8.397422 7.540839 6.166310 36 H 2.928296 4.248916 5.272145 5.287058 4.290784 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244078 9.036011 8.656748 7.381746 6.399186 42 H 11.916308 12.911637 12.736542 11.525854 10.407214 43 H 11.054627 12.213234 12.312929 11.263337 10.000945 44 H 7.088589 8.245683 8.555072 7.776975 6.541131 45 H 5.419229 6.517916 6.812268 6.091314 4.901693 46 H 6.433240 7.420236 7.299541 6.144481 4.914634 47 H 6.774084 7.930435 8.086465 7.124106 5.812652 48 H 7.825993 8.928262 8.927682 7.816090 6.534622 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723144 2.395680 1.385002 32 H 5.616946 5.600278 6.417939 7.181050 7.194798 33 H 3.148168 3.671661 4.080263 4.070607 3.593801 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294814 8.306222 9.593912 10.024529 9.210570 37 H 8.335409 9.139949 10.509746 11.159140 10.518697 38 H 10.049546 10.624818 12.009934 12.843216 12.381146 39 H 8.134093 8.165267 9.447540 10.583552 10.567240 40 H 5.881381 6.107161 7.445966 8.457227 8.301755 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431479 46 H 3.321370 3.651463 4.732500 5.438044 5.221056 47 H 4.004023 4.723064 5.635195 5.956288 5.402157 48 H 2.662845 3.187462 3.923782 4.232162 3.844613 31 32 33 34 35 31 C 0.000000 32 H 6.462098 0.000000 33 H 3.094462 4.161893 0.000000 34 H 4.431156 5.026044 4.972639 0.000000 35 H 2.829464 7.117590 4.766393 3.474562 0.000000 36 H 7.850876 8.751901 8.539359 5.213389 5.205144 37 H 9.141921 8.403404 9.278303 5.631041 6.814871 38 H 11.035640 9.149288 10.906031 7.019968 8.938912 39 H 9.429239 7.386102 9.487722 5.010195 8.078591 40 H 7.113796 6.459541 7.565961 2.740093 5.624294 41 H 3.368894 5.262449 4.235603 3.170676 4.520368 42 H 3.389605 7.960964 4.837580 6.929719 6.060490 43 H 2.135754 7.984198 4.096517 6.552614 4.572661 44 H 2.806492 5.154002 2.676833 3.641807 2.556948 45 H 4.104421 4.599071 3.786381 2.555046 3.024814 46 H 4.246079 7.405857 6.245140 2.639474 3.062180 47 H 4.424375 8.587223 6.821991 3.870945 2.512266 48 H 3.062526 7.870425 5.725300 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305478 0.000000 38 H 4.707948 2.456664 0.000000 39 H 6.301630 4.959095 4.305496 0.000000 40 H 4.763448 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801636 10.082759 7.316190 5.416206 42 H 11.087533 12.242269 13.914758 11.558772 9.475808 43 H 9.723456 11.167103 13.133716 11.532055 9.223446 44 H 6.023841 7.103610 9.055011 8.290374 6.096596 45 H 4.826080 5.525829 7.338596 6.660679 4.587191 46 H 5.803129 6.868290 8.444924 6.372295 4.036949 47 H 5.371110 6.958253 8.858612 7.544078 5.157591 48 H 6.700435 8.105741 9.917373 8.081571 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082832 1.772392 0.000000 46 H 3.490525 6.393207 6.056332 4.762126 4.404013 47 H 4.891514 6.870250 5.982052 4.903850 4.822664 48 H 3.550619 5.129057 4.541988 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594267429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000055 0.000008 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3002. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3002. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2605 2513. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 0.000000520 0.000000335 2 9 0.000000338 0.000001045 0.000000627 3 9 -0.000000312 0.000000470 -0.000000048 4 8 -0.000000014 -0.000000060 -0.000000185 5 7 0.000000506 -0.000000108 0.000000400 6 7 0.000000742 -0.000000529 0.000000491 7 7 0.000000956 -0.000000521 0.000000542 8 7 -0.000000034 -0.000000002 -0.000000228 9 7 -0.000000470 -0.000002034 -0.000001147 10 6 0.000000780 -0.000000645 0.000000172 11 6 0.000000912 -0.000000011 0.000000515 12 6 0.000000480 0.000000086 0.000000314 13 6 0.000000043 0.000000415 0.000000223 14 6 -0.000000198 0.000000396 0.000000108 15 6 -0.000000560 0.000000878 -0.000000068 16 6 -0.000000336 0.000000566 0.000000067 17 6 -0.000000140 0.000000259 -0.000000046 18 6 -0.000000243 -0.000000140 -0.000000005 19 6 -0.000000366 -0.000001713 -0.000000917 20 6 -0.000000190 -0.000000535 -0.000000474 21 6 -0.000000102 -0.000000724 -0.000000278 22 6 -0.000000170 -0.000001139 -0.000000548 23 6 -0.000000301 -0.000001346 -0.000000750 24 6 -0.000000425 -0.000001098 -0.000000720 25 6 -0.000000370 -0.000000720 -0.000000584 26 6 0.000000018 0.000000526 0.000000285 27 6 -0.000000016 0.000000368 -0.000000024 28 6 -0.000000294 0.000000724 0.000000068 29 6 0.000000016 0.000000936 0.000000399 30 6 0.000000189 0.000001100 0.000000540 31 6 -0.000000024 0.000001057 0.000000368 32 1 0.000000856 -0.000001045 0.000000244 33 1 0.000000828 0.000000258 0.000000694 34 1 -0.000000182 -0.000000149 -0.000000036 35 1 -0.000000007 0.000000910 0.000000331 36 1 -0.000000042 0.000000118 -0.000000004 37 1 0.000000028 -0.000000612 -0.000000177 38 1 -0.000000086 -0.000001278 -0.000000551 39 1 -0.000000586 -0.000001264 -0.000000928 40 1 -0.000000445 -0.000000583 -0.000000589 41 1 -0.000000262 0.000000134 -0.000000099 42 1 -0.000000061 0.000001130 0.000000438 43 1 0.000000258 0.000001391 0.000000725 44 1 0.000000575 0.000000454 0.000000614 45 1 0.000000463 0.000000018 0.000000369 46 1 -0.000000657 0.000000537 -0.000000283 47 1 -0.000000668 0.000000984 -0.000000121 48 1 -0.000000569 0.000000975 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000053 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 94 DE= 1.36D-12 DEPred=-3.16D-11 R=-4.31D-02 Trust test=-4.31D-02 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00299 0.00323 0.00414 0.00607 Eigenvalues --- 0.00802 0.00958 0.01135 0.01414 0.01637 Eigenvalues --- 0.01807 0.01924 0.02045 0.02079 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02274 0.02298 0.02420 Eigenvalues --- 0.02498 0.02520 0.03257 0.04656 0.04691 Eigenvalues --- 0.04925 0.05150 0.05480 0.05557 0.05595 Eigenvalues --- 0.05803 0.05965 0.06756 0.06912 0.07345 Eigenvalues --- 0.07459 0.08558 0.08617 0.09826 0.12775 Eigenvalues --- 0.15157 0.15586 0.15764 0.15834 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16017 0.16084 0.16181 0.16882 0.18300 Eigenvalues --- 0.19038 0.19411 0.20905 0.22017 0.22086 Eigenvalues --- 0.22366 0.22963 0.23274 0.23423 0.23999 Eigenvalues --- 0.24322 0.24594 0.24792 0.24946 0.25016 Eigenvalues --- 0.25130 0.25286 0.25820 0.26131 0.27059 Eigenvalues --- 0.27818 0.29565 0.29827 0.30785 0.31518 Eigenvalues --- 0.32933 0.33696 0.34453 0.34507 0.34550 Eigenvalues --- 0.34637 0.34688 0.34819 0.35336 0.35419 Eigenvalues --- 0.35426 0.35464 0.35491 0.35498 0.35666 Eigenvalues --- 0.35818 0.35966 0.36056 0.36613 0.37029 Eigenvalues --- 0.40272 0.40425 0.41052 0.42178 0.42449 Eigenvalues --- 0.42996 0.44517 0.45510 0.45971 0.46742 Eigenvalues --- 0.46868 0.46960 0.47584 0.47757 0.48080 Eigenvalues --- 0.48336 0.49069 0.49353 0.51121 0.51782 Eigenvalues --- 0.52561 0.54044 0.54376 0.56553 0.59617 Eigenvalues --- 0.63410 0.68227 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.97162693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74075125D-03 Quartic linear search produced a step of -0.52588. Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 -0.00000 0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 -0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 -0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 -0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 -0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 -0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 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2.64904 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05040 0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 0.00000 2.64947 R38 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 -0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 0.00000 1.56490 A2 1.85599 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0.00000 3.13779 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12675 -0.00000 -0.00000 0.00000 0.00000 -3.12675 D102 0.01500 -0.00000 -0.00000 0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 -0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 -0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 -0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 -0.00000 0.00000 0.00000 3.14077 D113 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 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=-2.153162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976631 6.695423 2 9 0 -1.994690 10.815159 2.800200 3 9 0 2.387074 9.360042 -0.035989 4 8 0 1.081032 8.426380 4.479690 5 7 0 1.111802 11.204131 5.090491 6 7 0 2.122533 10.931641 5.940632 7 7 0 2.691109 12.623251 4.552741 8 7 0 -0.489728 7.380864 6.490459 9 7 0 3.765539 4.212357 11.970361 10 6 0 3.042677 11.807420 5.578799 11 6 0 1.467801 12.209650 4.271995 12 6 0 -0.110350 10.433935 5.116216 13 6 0 -0.055249 9.193683 4.184281 14 6 0 -1.352905 8.342865 4.379060 15 6 0 -1.366163 7.118964 3.456169 16 6 0 -1.476040 7.894210 5.808496 17 6 0 -2.183965 7.277357 8.050534 18 6 0 -0.864696 7.031786 7.769192 19 6 0 2.980427 4.692422 11.260083 20 6 0 0.122872 6.437170 8.679379 21 6 0 -0.115386 6.360272 10.059253 22 6 0 0.815465 5.786627 10.908684 23 6 0 2.015175 5.282118 10.387267 24 6 0 2.268690 5.360148 9.011575 25 6 0 1.328053 5.933157 8.170867 26 6 0 0.069021 9.646631 2.734899 27 6 0 1.185421 9.289384 1.978349 28 6 0 1.299987 9.719849 0.665842 29 6 0 0.336208 10.505669 0.054436 30 6 0 -0.782282 10.869043 0.796882 31 6 0 -0.894951 10.438598 2.108465 32 1 0 4.000106 11.862385 6.079617 33 1 0 0.813066 12.606175 3.508449 34 1 0 0.897910 7.979764 5.329480 35 1 0 -2.211508 8.977340 4.142493 36 1 0 -2.733959 7.070007 8.957329 37 1 0 -1.029275 6.766944 10.479613 38 1 0 0.623743 5.734108 11.974930 39 1 0 3.197073 4.969515 8.608824 40 1 0 1.518905 5.987266 7.104935 41 1 0 1.958325 8.675353 2.423474 42 1 0 0.459789 10.823366 -0.974724 43 1 0 -1.569054 11.481934 0.371089 44 1 0 -0.941550 11.084408 4.839244 45 1 0 -0.251311 10.109640 6.148736 46 1 0 -0.485289 6.498880 3.638158 47 1 0 -2.260637 6.517199 3.635757 48 1 0 -1.365686 7.427312 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441389 3.879049 5.595335 2.844279 0.000000 6 N 5.931239 5.179518 6.185459 3.081463 1.348543 7 N 7.626792 5.319521 5.638920 4.495711 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375177 9 N 9.342805 12.683417 13.135877 9.004150 10.161684 10 C 7.211646 5.837830 6.159978 4.060484 2.081029 11 C 6.590649 4.012434 5.246337 3.808656 1.344522 12 C 4.083914 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712548 3.806204 5.595031 2.957311 5.049743 16 C 1.734623 4.225019 7.157536 2.930452 4.262397 17 C 1.713046 6.333867 9.519655 4.973066 5.919754 18 C 2.540638 6.346785 8.770157 4.068363 5.337645 19 C 8.183165 11.567597 12.236829 7.970187 9.162859 20 C 3.979676 7.629915 9.467177 4.744726 6.048308 21 C 4.695248 8.721906 10.824733 6.068916 7.046812 22 C 6.069246 9.946387 11.620032 6.954912 7.955410 23 C 6.759228 10.210638 11.198752 6.757106 7.996384 24 C 6.292591 9.301329 9.893007 5.599133 7.132000 25 C 4.977815 7.982394 8.956425 4.461162 6.108899 26 C 5.260878 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670763 29 C 7.835390 3.614981 2.350891 4.945814 5.143077 30 C 6.922490 2.342247 3.607710 4.796000 4.704776 31 C 5.602183 1.352672 4.066159 3.684594 3.674993 32 H 7.998993 6.912947 6.801782 4.784024 3.123134 33 H 6.771958 3.404828 5.057462 4.299512 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240279 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244509 10.599482 6.036817 6.843486 37 H 4.419105 8.734612 11.356649 6.573143 7.301745 38 H 6.765908 10.809668 12.669606 7.977222 8.806524 39 H 7.118195 9.739921 9.729626 5.785957 7.456370 40 H 4.922001 7.361021 7.944944 3.610114 5.607085 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112031 43 H 7.364211 2.554670 4.507669 5.765411 5.434788 44 H 4.146801 2.310692 6.149884 3.359350 2.072128 45 H 3.494271 3.840549 6.765633 2.719231 2.043495 46 H 4.204409 4.648734 5.471387 2.622364 5.176810 47 H 3.462211 4.386495 6.569984 3.940044 5.954572 48 H 4.608838 3.468012 4.877592 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442323 6.430793 0.000000 9 N 9.176376 11.265816 7.627323 0.000000 10 C 1.320824 1.357194 5.736149 9.952867 0.000000 11 C 2.201438 1.321502 5.663097 11.335834 2.085608 12 C 2.431695 3.599831 3.369527 10.035429 3.470162 13 C 3.293631 4.409102 2.965390 10.001753 4.286426 14 C 4.606402 5.891173 2.475586 10.044272 5.723955 15 C 5.734114 6.925395 3.169171 10.357325 6.776802 16 C 4.710963 6.426965 1.304380 8.888125 5.982038 17 C 6.029213 8.036136 2.305425 7.756021 7.344980 18 C 5.241760 7.365718 1.377540 6.858430 6.547677 19 C 8.243810 10.390871 6.482207 1.162479 9.105167 20 C 5.630245 7.867185 2.461140 5.389747 6.854083 21 C 6.547422 8.799034 3.730688 4.829850 7.727823 22 C 7.270567 9.521318 4.875022 3.508335 8.343746 23 C 7.190355 9.401639 5.085704 2.591206 8.170477 24 C 6.363457 8.533013 4.248316 3.508902 7.345088 25 C 5.530822 7.726973 2.867743 4.831009 6.645729 26 C 4.018070 4.363504 4.421553 11.335313 4.647517 27 C 4.390316 4.473171 5.177616 11.501022 4.770026 28 C 5.474343 5.047074 6.526875 12.814193 5.615343 29 C 6.166012 5.501314 7.202011 13.905227 6.287934 30 C 5.907625 5.408157 6.683547 13.778272 6.194965 31 C 4.902428 4.858705 5.358713 12.559586 5.424187 32 H 2.100209 2.150289 6.356998 9.658095 1.081901 33 H 3.230214 2.148926 6.155772 12.279138 3.145715 34 H 3.253734 5.037942 1.905805 8.155854 4.394671 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899145 8.925821 3.349426 7.712846 8.199212 37 H 6.919606 9.124988 4.072022 5.633692 8.124356 38 H 8.103917 10.335530 5.833614 3.490935 9.145865 39 H 6.619730 8.676836 4.888208 3.492330 7.480764 40 H 5.115351 7.205835 2.520774 5.645355 6.206865 41 H 4.181889 4.544959 4.920267 10.692398 4.576215 42 H 7.113268 6.226656 8.275346 14.906664 7.112548 43 H 6.704509 6.077648 7.445160 14.691757 6.963781 44 H 3.259601 3.955545 4.080060 10.965153 4.116279 45 H 2.520740 4.186082 2.760404 9.208927 3.749353 46 H 5.634847 6.959447 2.985554 9.629295 6.662825 47 H 6.634149 7.914829 3.468626 10.540053 7.738669 48 H 6.076898 6.932245 4.175803 11.318455 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379857 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883196 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965563 2.518998 1.503243 2.479218 17 C 7.206959 4.782686 4.811616 3.912248 4.669270 18 C 6.669424 4.379719 4.263871 3.667461 4.342953 19 C 10.374494 8.959072 8.918725 8.913584 9.256459 20 C 7.386163 5.359539 5.275983 4.929740 5.473938 21 C 8.379383 6.405339 6.522816 6.142207 6.763193 22 C 9.258856 7.483802 7.588397 7.339767 7.878745 23 C 9.256720 7.670923 7.619976 7.537286 7.927646 24 C 8.367838 6.824732 6.587826 6.593386 6.867905 25 C 7.390202 5.626446 5.332675 5.231828 5.558175 26 C 3.299745 2.514497 1.523586 2.534748 2.994842 27 C 3.724044 3.582629 2.532698 3.619725 3.661318 28 C 4.385386 4.722796 3.806958 4.766751 4.653910 29 C 4.687414 5.081946 4.350881 5.121835 5.093095 30 C 4.351610 4.392888 3.848361 4.420316 4.634200 31 C 3.660612 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628246 7.627539 33 H 1.081162 2.855913 3.585502 4.860577 5.904342 34 H 4.397156 2.661771 1.921872 2.470082 3.062074 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125458 5.740513 5.870901 4.948538 5.668865 37 H 8.625135 6.561804 6.816817 6.309121 7.040326 38 H 10.098529 8.346809 8.551251 8.271033 8.857023 39 H 8.614988 7.279920 6.928043 7.069136 7.210625 40 H 6.837121 5.136374 4.614032 4.607226 4.787259 41 H 4.018569 3.823988 2.724626 3.859936 3.813269 42 H 5.519595 6.129948 5.434746 6.172661 6.057186 43 H 4.996911 5.073692 4.697673 5.095519 5.347372 44 H 2.718991 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732536 4.175757 46 H 6.068707 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707050 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762396 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281014 6.755767 27 C 4.868255 7.229968 6.544738 10.512121 7.359887 28 C 6.122596 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983921 8.545613 12.897762 9.538755 30 C 5.869175 8.214645 7.958923 12.719560 9.088156 31 C 4.527891 6.852968 6.606899 11.479947 7.760431 32 H 6.768167 7.946680 7.060853 8.904231 7.157141 33 H 5.721262 7.616366 7.214058 11.287727 8.079079 34 H 2.423306 4.170787 3.155573 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603772 2.939255 37 H 4.825936 2.737564 2.728298 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183337 5.881614 4.632053 2.674488 3.407301 40 H 3.779799 4.033576 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746491 6.893091 42 H 7.638027 10.050815 9.622183 13.915193 10.609144 43 H 6.515045 8.776700 8.662094 13.614898 9.866101 44 H 3.376757 5.133188 5.001425 9.872516 6.121802 45 H 2.554183 3.920945 3.532040 8.118882 4.475623 46 H 2.763856 4.791720 4.182509 8.565525 5.078147 47 H 2.689340 4.480399 4.393033 9.430213 5.579036 48 H 3.434342 5.703699 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029964 9.070148 9.021930 7.912594 6.702596 27 C 8.693262 9.599847 9.351822 8.128876 7.044989 28 C 10.076022 10.982751 10.710325 9.465550 8.406261 29 C 10.839031 11.845410 11.699222 10.509101 9.368461 30 C 10.323046 11.429449 11.446178 10.350726 9.120972 31 C 8.969698 10.100010 10.178245 9.135217 7.873592 32 H 7.940278 8.389080 8.111455 7.339841 6.831466 33 H 9.098701 10.063286 10.119537 9.214562 8.156747 34 H 5.101008 5.995346 5.840102 4.722208 3.528045 35 H 6.800795 8.069979 8.397423 7.540836 6.166306 36 H 2.928290 4.248913 5.272148 5.287065 4.290792 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036020 8.656747 7.381732 6.399171 42 H 11.916320 12.911648 12.736542 11.525842 10.407202 43 H 11.054641 12.213246 12.312930 11.263327 10.000934 44 H 7.088617 8.245708 8.555077 7.776962 6.541115 45 H 5.419260 6.517942 6.812274 6.091299 4.901674 46 H 6.433234 7.420230 7.299541 6.144486 4.914641 47 H 6.774070 7.930424 8.086463 7.124113 5.812661 48 H 7.825989 8.928259 8.927682 7.816093 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616951 5.600284 6.417949 7.181061 7.194807 33 H 3.148156 3.671642 4.080244 4.070593 3.593795 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294815 8.306223 9.593912 10.024530 9.210571 37 H 8.335434 9.139971 10.509768 11.159163 10.518722 38 H 10.049564 10.624834 12.009951 12.843233 12.381164 39 H 8.134072 8.165244 9.447517 10.583530 10.567220 40 H 5.881355 6.107133 7.445940 8.457202 8.301731 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321367 3.651459 4.732496 5.438040 5.221052 47 H 4.004022 4.723063 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462105 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026039 4.972628 0.000000 35 H 2.829464 7.117590 4.766394 3.474561 0.000000 36 H 7.850878 8.751899 8.539370 5.213389 5.205144 37 H 9.141947 8.403460 9.278360 5.631061 6.814882 38 H 11.035659 9.149334 10.906074 7.019982 8.938919 39 H 9.429220 7.386027 9.487671 5.010175 8.078584 40 H 7.113773 6.459463 7.565903 2.740059 5.624285 41 H 3.368894 5.262454 4.235582 3.170676 4.520368 42 H 3.389605 7.960975 4.837567 6.929719 6.060491 43 H 2.135754 7.984208 4.096516 6.552614 4.572662 44 H 2.806491 5.154002 2.676839 3.641807 2.556950 45 H 4.104421 4.599070 3.786384 2.555046 3.024812 46 H 4.246076 7.405854 6.245127 2.639475 3.062180 47 H 4.424374 8.587221 6.821986 3.870945 2.512267 48 H 3.062524 7.870427 5.725291 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305460 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301640 4.959094 4.305496 0.000000 40 H 4.763460 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801656 10.082774 7.316166 5.416177 42 H 11.087534 12.242292 13.914775 11.558750 9.475784 43 H 9.723458 11.167128 13.133735 11.532036 9.223424 44 H 6.023850 7.103658 9.055046 8.290347 6.096561 45 H 4.826086 5.525879 7.338633 6.660651 4.587150 46 H 5.803127 6.868281 8.444915 6.372305 4.036965 47 H 5.371104 6.958232 8.858594 7.544093 5.157612 48 H 6.700432 8.105736 9.917368 8.081576 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490522 6.393203 6.056329 4.762126 4.404013 47 H 4.891513 6.870249 5.982051 4.903852 4.822663 48 H 3.550620 5.129055 4.541985 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595063727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000015 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000027 -0.000004 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2955 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2855 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 2 cycles NFock= 2 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 0.000000084 0.000000577 0.000000273 2 9 0.000000283 0.000001073 0.000000672 3 9 -0.000000367 0.000000493 -0.000000003 4 8 -0.000000058 -0.000000013 -0.000000115 5 7 0.000000419 -0.000000116 0.000000276 6 7 0.000000896 -0.000000662 0.000000519 7 7 0.000000765 -0.000000640 0.000000645 8 7 -0.000000031 -0.000000010 -0.000000152 9 7 -0.000000519 -0.000002002 -0.000001182 10 6 0.000000832 -0.000000492 0.000000129 11 6 0.000001123 0.000000191 0.000000465 12 6 0.000000365 0.000000086 0.000000378 13 6 0.000000042 0.000000250 0.000000257 14 6 -0.000000145 0.000000584 0.000000134 15 6 -0.000000554 0.000000803 -0.000000079 16 6 -0.000000308 0.000000461 0.000000005 17 6 -0.000000087 0.000000181 -0.000000032 18 6 -0.000000285 -0.000000124 -0.000000020 19 6 -0.000000123 -0.000001880 -0.000000710 20 6 -0.000000184 -0.000000536 -0.000000373 21 6 -0.000000110 -0.000000688 -0.000000352 22 6 -0.000000281 -0.000001050 -0.000000499 23 6 -0.000000420 -0.000001266 -0.000000843 24 6 -0.000000425 -0.000001130 -0.000000893 25 6 -0.000000409 -0.000000750 -0.000000589 26 6 -0.000000016 0.000000567 0.000000302 27 6 0.000000006 0.000000377 -0.000000064 28 6 -0.000000215 0.000000693 0.000000031 29 6 -0.000000029 0.000000950 0.000000441 30 6 0.000000225 0.000001101 0.000000468 31 6 0.000000042 0.000001027 0.000000352 32 1 0.000000837 -0.000001063 0.000000251 33 1 0.000000809 0.000000203 0.000000712 34 1 -0.000000179 -0.000000120 -0.000000139 35 1 -0.000000019 0.000000897 0.000000324 36 1 0.000000002 0.000000141 -0.000000003 37 1 0.000000063 -0.000000569 -0.000000186 38 1 -0.000000051 -0.000001259 -0.000000507 39 1 -0.000000564 -0.000001311 -0.000000920 40 1 -0.000000472 -0.000000602 -0.000000582 41 1 -0.000000251 0.000000131 -0.000000099 42 1 -0.000000057 0.000001129 0.000000441 43 1 0.000000255 0.000001389 0.000000743 44 1 0.000000557 0.000000459 0.000000570 45 1 0.000000463 0.000000007 0.000000397 46 1 -0.000000669 0.000000531 -0.000000282 47 1 -0.000000674 0.000000993 -0.000000110 48 1 -0.000000570 0.000000990 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000048 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= -3.82D-11 DEPred=-2.15D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00292 0.00323 0.00409 0.00589 Eigenvalues --- 0.00804 0.00963 0.01147 0.01408 0.01637 Eigenvalues --- 0.01807 0.01924 0.02047 0.02079 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02275 0.02297 0.02422 Eigenvalues --- 0.02498 0.02521 0.03261 0.04659 0.04691 Eigenvalues --- 0.04957 0.05150 0.05482 0.05556 0.05597 Eigenvalues --- 0.05824 0.05987 0.06755 0.06923 0.07354 Eigenvalues --- 0.07454 0.08564 0.08615 0.09844 0.12773 Eigenvalues --- 0.15121 0.15581 0.15783 0.15839 0.15961 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16017 0.16085 0.16182 0.16861 0.18390 Eigenvalues --- 0.19046 0.19434 0.20908 0.22027 0.22189 Eigenvalues --- 0.22421 0.22967 0.23272 0.23427 0.23996 Eigenvalues --- 0.24332 0.24611 0.24792 0.24948 0.25014 Eigenvalues --- 0.25131 0.25283 0.25817 0.26150 0.27035 Eigenvalues --- 0.27807 0.29565 0.29819 0.30767 0.31517 Eigenvalues --- 0.32911 0.33704 0.34456 0.34508 0.34551 Eigenvalues --- 0.34651 0.34697 0.34820 0.35337 0.35419 Eigenvalues --- 0.35427 0.35462 0.35491 0.35499 0.35665 Eigenvalues --- 0.35819 0.35966 0.36065 0.36621 0.37024 Eigenvalues --- 0.40287 0.40429 0.41131 0.42198 0.42446 Eigenvalues --- 0.42984 0.44573 0.45511 0.45956 0.46743 Eigenvalues --- 0.46878 0.46959 0.47579 0.47747 0.48080 Eigenvalues --- 0.48329 0.49055 0.49379 0.51196 0.51793 Eigenvalues --- 0.52632 0.54052 0.54397 0.56542 0.59607 Eigenvalues --- 0.63385 0.68254 1.26580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.82720554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77325768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 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-0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 0.00000 0.00000 0.00000 0.00000 -0.82493 D7 -2.92424 -0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00245 0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13408 0.00000 0.00000 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-0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.642417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976639 6.695426 2 9 0 -1.994690 10.815153 2.800197 3 9 0 2.387082 9.360048 -0.035984 4 8 0 1.081035 8.426382 4.479692 5 7 0 1.111796 11.204136 5.090489 6 7 0 2.122531 10.931650 5.940627 7 7 0 2.691092 12.623269 4.552741 8 7 0 -0.489727 7.380861 6.490459 9 7 0 3.765534 4.212339 11.970357 10 6 0 3.042668 11.807436 5.578796 11 6 0 1.467786 12.209661 4.271996 12 6 0 -0.110353 10.433935 5.116216 13 6 0 -0.055248 9.193683 4.184282 14 6 0 -1.352902 8.342862 4.379060 15 6 0 -1.366156 7.118961 3.456170 16 6 0 -1.476038 7.894209 5.808496 17 6 0 -2.183961 7.277365 8.050537 18 6 0 -0.864694 7.031788 7.769194 19 6 0 2.980424 4.692408 11.260080 20 6 0 0.122872 6.437168 8.679380 21 6 0 -0.115375 6.360291 10.059256 22 6 0 0.815475 5.786641 10.908687 23 6 0 2.015173 5.282108 10.387265 24 6 0 2.268677 5.360119 9.011570 25 6 0 1.328042 5.933133 8.170863 26 6 0 0.069024 9.646630 2.734899 27 6 0 1.185426 9.289387 1.978352 28 6 0 1.299993 9.719851 0.665845 29 6 0 0.336213 10.505668 0.054437 30 6 0 -0.782279 10.869040 0.796881 31 6 0 -0.894949 10.438594 2.108464 32 1 0 4.000098 11.862405 6.079611 33 1 0 0.813047 12.606185 3.508453 34 1 0 0.897912 7.979764 5.329481 35 1 0 -2.211506 8.977335 4.142490 36 1 0 -2.733955 7.070018 8.957334 37 1 0 -1.029254 6.766983 10.479619 38 1 0 0.623761 5.734138 11.974935 39 1 0 3.197052 4.969468 8.608816 40 1 0 1.518886 5.987226 7.104929 41 1 0 1.958331 8.675357 2.423479 42 1 0 0.459795 10.823366 -0.974722 43 1 0 -1.569052 11.481929 0.371086 44 1 0 -0.941556 11.084404 4.839244 45 1 0 -0.251313 10.109640 6.148736 46 1 0 -0.485282 6.498877 3.638162 47 1 0 -2.260630 6.517194 3.635757 48 1 0 -1.365678 7.427307 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916348 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634434 4.241110 4.792580 0.000000 5 N 5.441381 3.879047 5.595333 2.844282 0.000000 6 N 5.931235 5.179516 6.185451 3.081463 1.348543 7 N 7.626784 5.319516 5.638921 4.495718 2.190271 8 N 2.553702 5.260923 7.401869 2.757460 4.375183 9 N 9.342805 12.683421 13.135876 9.004151 10.161699 10 C 7.211641 5.837826 6.159972 4.060488 2.081029 11 C 6.590639 4.012430 5.246341 3.808663 1.344522 12 C 4.083905 3.009983 5.825426 2.419677 1.444825 13 C 4.031216 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712553 3.806205 5.595034 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930451 4.262398 17 C 1.713046 6.333864 9.519655 4.973064 5.919749 18 C 2.540638 6.346784 8.770157 4.068362 5.337646 19 C 8.183165 11.567601 12.236829 7.970188 9.162873 20 C 3.979676 7.629915 9.467177 4.744725 6.048313 21 C 4.695249 8.721901 10.824727 6.068909 7.046803 22 C 6.069246 9.946384 11.620026 6.954906 7.955406 23 C 6.759228 10.210641 11.198751 6.757106 7.996395 24 C 6.292590 9.301336 9.893012 5.599140 7.132025 25 C 4.977813 7.982401 8.956431 4.461171 6.108923 26 C 5.260876 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670760 29 C 7.835390 3.614981 2.350891 4.945814 5.143073 30 C 6.922488 2.342247 3.607710 4.796000 4.704772 31 C 5.602180 1.352672 4.066159 3.684594 3.674990 32 H 7.998989 6.912943 6.801773 4.784028 3.123134 33 H 6.771945 3.404822 5.057472 4.299520 2.134907 34 H 4.096819 4.775338 5.736814 0.977314 3.240284 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244507 10.599482 6.036815 6.843480 37 H 4.419107 8.734602 11.356639 6.573130 7.301722 38 H 6.765910 10.809663 12.669597 7.977213 8.806512 39 H 7.118194 9.739932 9.729636 5.785970 7.456407 40 H 4.921999 7.361033 7.944956 3.610133 5.607124 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112028 43 H 7.364209 2.554670 4.507669 5.765411 5.434784 44 H 4.146789 2.310692 6.149885 3.359350 2.072128 45 H 3.494262 3.840551 6.765632 2.719230 2.043496 46 H 4.204413 4.648735 5.471391 2.622364 5.176811 47 H 3.462220 4.386494 6.569987 3.940044 5.954572 48 H 4.608843 3.468013 4.877593 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442331 6.430801 0.000000 9 N 9.176395 11.265841 7.627323 0.000000 10 C 1.320824 1.357194 5.736158 9.952893 0.000000 11 C 2.201439 1.321502 5.663103 11.335852 2.085608 12 C 2.431695 3.599831 3.369529 10.035437 3.470162 13 C 3.293630 4.409105 2.965391 10.001755 4.286427 14 C 4.606403 5.891175 2.475585 10.044271 5.723956 15 C 5.734114 6.925398 3.169168 10.357319 6.776804 16 C 4.710966 6.426966 1.304380 8.888125 5.982040 17 C 6.029212 8.036132 2.305425 7.756021 7.344978 18 C 5.241765 7.365721 1.377540 6.858431 6.547682 19 C 8.243828 10.390893 6.482208 1.162478 9.105191 20 C 5.630254 7.867194 2.461140 5.389747 6.854094 21 C 6.547415 8.799026 3.730686 4.829851 7.727817 22 C 7.270566 9.521316 4.875021 3.508336 8.343746 23 C 7.190371 9.401658 5.085704 2.591206 8.170497 24 C 6.363490 8.533049 4.248316 3.508903 7.345128 25 C 5.530853 7.727007 2.867745 4.831009 6.645765 26 C 4.018067 4.363504 4.421554 11.335315 4.647514 27 C 4.390310 4.473173 5.177616 11.501023 4.770023 28 C 5.474336 5.047074 6.526875 12.814194 5.615337 29 C 6.166005 5.501311 7.202011 13.905228 6.287928 30 C 5.907620 5.408153 6.683548 13.778274 6.194959 31 C 4.902424 4.858702 5.358714 12.559589 5.424183 32 H 2.100209 2.150289 6.357008 9.658126 1.081901 33 H 3.230214 2.148926 6.155776 12.279154 3.145715 34 H 3.253739 5.037951 1.905805 8.155855 4.394680 35 H 5.082964 6.123448 3.320573 10.941009 6.138305 36 H 6.899143 8.925814 3.349426 7.712846 8.199208 37 H 6.919584 9.124963 4.072019 5.633692 8.124333 38 H 8.103907 10.335518 5.833612 3.490935 9.145854 39 H 6.619777 8.676889 4.888209 3.492330 7.480820 40 H 5.115399 7.205886 2.520777 5.645356 6.206918 41 H 4.181884 4.544965 4.920267 10.692399 4.576214 42 H 7.113261 6.226652 8.275346 14.906665 7.112540 43 H 6.704504 6.077641 7.445161 14.691760 6.963774 44 H 3.259602 3.955543 4.080060 10.965160 4.116279 45 H 2.520742 4.186082 2.760407 9.208934 3.749354 46 H 5.634848 6.959452 2.985550 9.629286 6.662829 47 H 6.634150 7.914832 3.468623 10.540046 7.738671 48 H 6.076897 6.932247 4.175800 11.318448 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379860 1.552341 0.000000 14 C 4.787471 2.541636 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965561 2.518997 1.503243 2.479218 17 C 7.206953 4.782680 4.811613 3.912248 4.669273 18 C 6.669425 4.379718 4.263870 3.667461 4.342953 19 C 10.374511 8.959079 8.918727 8.913583 9.256453 20 C 7.386169 5.359540 5.275983 4.929739 5.473935 21 C 8.379374 6.405329 6.522810 6.142206 6.763193 22 C 9.258853 7.483796 7.588393 7.339765 7.878743 23 C 9.256734 7.670928 7.619977 7.537285 7.927641 24 C 8.367867 6.824747 6.587833 6.593386 6.867897 25 C 7.390230 5.626461 5.332683 5.231828 5.558167 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724048 3.582628 2.532698 3.619726 3.661320 28 C 4.385389 4.722796 3.806959 4.766752 4.653912 29 C 4.687414 5.081946 4.350881 5.121836 5.093096 30 C 4.351607 4.392888 3.848361 4.420316 4.634202 31 C 3.660610 3.108406 2.562015 3.123687 3.613629 32 H 3.130600 4.456956 5.211543 6.628247 7.627541 33 H 1.081162 2.855913 3.585506 4.860578 5.904345 34 H 4.397165 2.661772 1.921872 2.470082 3.062071 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125450 5.740506 5.870898 4.948538 5.668869 37 H 8.625111 6.561784 6.816805 6.309118 7.040329 38 H 10.098516 8.346798 8.551244 8.271031 8.857023 39 H 8.615031 7.279944 6.928055 7.069138 7.210614 40 H 6.837164 5.136401 4.614048 4.607228 4.787247 41 H 4.018576 3.823988 2.724626 3.859937 3.813271 42 H 5.519594 6.129948 5.434746 6.172662 6.057187 43 H 4.996907 5.073692 4.697673 5.095519 5.347373 44 H 2.718989 1.091202 2.188457 2.810165 4.221128 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068712 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236863 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719456 3.025727 2.501354 3.715883 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428728 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240622 5.749204 10.281015 6.755767 27 C 4.868256 7.229968 6.544738 10.512122 7.359887 28 C 6.122596 8.522755 7.897413 11.846386 8.739472 29 C 6.573672 8.983920 8.545612 12.897763 9.538754 30 C 5.869174 8.214644 7.958922 12.719562 9.088156 31 C 4.527891 6.852967 6.606898 11.479950 7.760432 32 H 6.768171 7.946680 7.060861 8.904260 7.157155 33 H 5.721260 7.616358 7.214058 11.287741 8.079083 34 H 2.423306 4.170785 3.155572 7.093347 3.768568 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489531 1.080632 2.215236 6.603771 2.939255 37 H 4.825934 2.737568 2.728297 4.581539 2.162645 38 H 6.862946 5.066138 4.646251 2.673963 3.406732 39 H 6.183338 5.881612 4.632053 2.674489 3.407301 40 H 3.779800 4.033573 2.685854 4.591071 2.151789 41 H 4.885020 7.125781 6.264779 9.746491 6.893090 42 H 7.638027 10.050815 9.622183 13.915194 10.609144 43 H 6.515045 8.776699 8.662094 13.614900 9.866101 44 H 3.376753 5.133179 5.001421 9.872522 6.121801 45 H 2.554182 3.920938 3.532038 8.118889 4.475625 46 H 2.763856 4.791722 4.182507 8.565517 5.078143 47 H 2.689341 4.480404 4.393034 9.430207 5.579034 48 H 3.434343 5.703702 5.399226 10.233797 6.521387 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029958 9.070143 9.021931 7.912600 6.702603 27 C 8.693256 9.599842 9.351822 8.128882 7.044996 28 C 10.076016 10.982746 10.710325 9.465555 8.406267 29 C 10.839026 11.845406 11.699223 10.509106 9.368467 30 C 10.323041 11.429445 11.446179 10.350732 9.120978 31 C 8.969693 10.100007 10.178246 9.135224 7.873598 32 H 7.940274 8.389082 8.111480 7.339885 6.831506 33 H 9.098691 10.063281 10.119548 9.214587 8.156771 34 H 5.101001 5.995341 5.840102 4.722215 3.528054 35 H 6.800794 8.069978 8.397423 7.540837 6.166308 36 H 2.928294 4.248916 5.272148 5.287062 4.290789 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244082 9.036014 8.656746 7.381738 6.399178 42 H 11.916314 12.911643 12.736542 11.525847 10.407207 43 H 11.054636 12.213242 12.312931 11.263333 10.000940 44 H 7.088607 8.245701 8.555082 7.776975 6.541128 45 H 5.419249 6.517935 6.812279 6.091314 4.901690 46 H 6.433233 7.420227 7.299533 6.144475 4.914630 47 H 6.774074 7.930425 8.086457 7.124101 5.812649 48 H 7.825989 8.928257 8.927677 7.816085 6.534618 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381945 1.390786 0.000000 31 C 1.396020 2.380246 2.723145 2.395680 1.385002 32 H 5.616947 5.600279 6.417941 7.181052 7.194800 33 H 3.148161 3.671652 4.080253 4.070598 3.593795 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294814 8.306222 9.593912 10.024529 9.210570 37 H 8.335422 9.139960 10.509757 11.159152 10.518711 38 H 10.049556 10.624826 12.009942 12.843225 12.381157 39 H 8.134083 8.165255 9.447527 10.583540 10.567231 40 H 5.881368 6.107147 7.445952 8.457214 8.301743 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148287 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651462 4.732500 5.438043 5.221055 47 H 4.004023 4.723065 5.635196 5.956288 5.402157 48 H 2.662844 3.187463 3.923783 4.232162 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462099 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026047 4.972636 0.000000 35 H 2.829464 7.117590 4.766391 3.474561 0.000000 36 H 7.850876 8.751898 8.539359 5.213387 5.205144 37 H 9.141937 8.403438 9.278335 5.631050 6.814879 38 H 11.035653 9.149324 10.906061 7.019975 8.938917 39 H 9.429231 7.386091 9.487709 5.010187 8.078587 40 H 7.113785 6.459521 7.565940 2.740078 5.624288 41 H 3.368894 5.262451 4.235593 3.170676 4.520369 42 H 3.389605 7.960966 4.837571 6.929719 6.060491 43 H 2.135754 7.984200 4.096513 6.552614 4.572661 44 H 2.806492 5.154002 2.676836 3.641807 2.556947 45 H 4.104422 4.599071 3.786383 2.555047 3.024813 46 H 4.246078 7.405858 6.245133 2.639472 3.062180 47 H 4.424374 8.587224 6.821987 3.870943 2.512267 48 H 3.062525 7.870427 5.725294 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305469 0.000000 38 H 4.707945 2.456663 0.000000 39 H 6.301636 4.959095 4.305496 0.000000 40 H 4.763454 4.299950 4.958050 2.472600 0.000000 41 H 8.202799 8.801645 10.082765 7.316177 5.416192 42 H 11.087533 12.242281 13.914767 11.558759 9.475795 43 H 9.723456 11.167119 13.133729 11.532046 9.223435 44 H 6.023840 7.103637 9.055034 8.290368 6.096583 45 H 4.826078 5.525857 7.338621 6.660674 4.587177 46 H 5.803130 6.868283 8.444914 6.372290 4.036948 47 H 5.371111 6.958242 8.858599 7.544075 5.157593 48 H 6.700436 8.105738 9.917368 8.081566 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490525 6.393206 6.056331 4.762125 4.404013 47 H 4.891515 6.870251 5.982052 4.903850 4.822664 48 H 3.550621 5.129057 4.541987 4.412030 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592555795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000006 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 4.22D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1409 181. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000053 0.000000616 0.000000186 2 9 0.000000386 0.000001046 0.000000594 3 9 -0.000000265 0.000000464 -0.000000102 4 8 -0.000000174 0.000000011 -0.000000054 5 7 0.000000775 -0.000000095 0.000000523 6 7 0.000000445 -0.000000429 0.000000082 7 7 0.000001094 -0.000000239 0.000000378 8 7 -0.000000213 0.000000002 -0.000000036 9 7 -0.000000369 -0.000002091 -0.000001047 10 6 0.000000819 -0.000000890 0.000000498 11 6 0.000000531 -0.000000327 0.000000624 12 6 0.000000559 0.000000248 0.000000370 13 6 0.000000061 0.000000450 0.000000060 14 6 -0.000000170 0.000000586 0.000000117 15 6 -0.000000554 0.000000812 -0.000000096 16 6 -0.000000176 0.000000391 0.000000113 17 6 0.000000011 0.000000142 -0.000000004 18 6 -0.000000005 -0.000000128 -0.000000233 19 6 -0.000000577 -0.000001598 -0.000001121 20 6 -0.000000235 -0.000000515 -0.000000396 21 6 -0.000000050 -0.000000745 -0.000000400 22 6 -0.000000131 -0.000001137 -0.000000546 23 6 -0.000000295 -0.000001339 -0.000000721 24 6 -0.000000445 -0.000001120 -0.000000716 25 6 -0.000000436 -0.000000716 -0.000000525 26 6 0.000000071 0.000000548 0.000000126 27 6 -0.000000312 0.000000458 0.000000199 28 6 -0.000000136 0.000000578 0.000000210 29 6 -0.000000011 0.000000998 0.000000273 30 6 0.000000021 0.000001156 0.000000644 31 6 0.000000226 0.000000823 0.000000591 32 1 0.000000971 -0.000001012 0.000000266 33 1 0.000000860 0.000000268 0.000000695 34 1 -0.000000110 -0.000000139 -0.000000159 35 1 0.000000004 0.000000855 0.000000344 36 1 -0.000000076 0.000000124 0.000000077 37 1 0.000000034 -0.000000591 -0.000000180 38 1 -0.000000073 -0.000001270 -0.000000556 39 1 -0.000000592 -0.000001264 -0.000000918 40 1 -0.000000457 -0.000000587 -0.000000557 41 1 -0.000000282 0.000000161 -0.000000154 42 1 -0.000000046 0.000001153 0.000000357 43 1 0.000000236 0.000001419 0.000000695 44 1 0.000000608 0.000000401 0.000000639 45 1 0.000000478 0.000000052 0.000000283 46 1 -0.000000692 0.000000541 -0.000000291 47 1 -0.000000682 0.000000966 -0.000000119 48 1 -0.000000574 0.000000966 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000601 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 0.000000052 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= -3.64D-12 DEPred=-3.64D-12 R= 9.99D-01 Trust test= 9.99D-01 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00297 0.00323 0.00413 0.00605 Eigenvalues --- 0.00803 0.00958 0.01140 0.01411 0.01637 Eigenvalues --- 0.01807 0.01924 0.02046 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02249 0.02262 0.02274 0.02298 0.02420 Eigenvalues --- 0.02498 0.02521 0.03258 0.04655 0.04691 Eigenvalues --- 0.04931 0.05152 0.05480 0.05557 0.05595 Eigenvalues --- 0.05807 0.05969 0.06756 0.06912 0.07344 Eigenvalues --- 0.07460 0.08561 0.08619 0.09834 0.12777 Eigenvalues --- 0.15152 0.15583 0.15774 0.15841 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16085 0.16183 0.16877 0.18321 Eigenvalues --- 0.19038 0.19414 0.20909 0.22022 0.22094 Eigenvalues --- 0.22372 0.22963 0.23278 0.23423 0.24001 Eigenvalues --- 0.24320 0.24598 0.24793 0.24948 0.25016 Eigenvalues --- 0.25130 0.25285 0.25818 0.26142 0.27073 Eigenvalues --- 0.27811 0.29565 0.29832 0.30778 0.31528 Eigenvalues --- 0.32926 0.33698 0.34453 0.34508 0.34553 Eigenvalues --- 0.34641 0.34687 0.34818 0.35336 0.35419 Eigenvalues --- 0.35426 0.35465 0.35490 0.35498 0.35664 Eigenvalues --- 0.35819 0.35966 0.36043 0.36624 0.37033 Eigenvalues --- 0.40273 0.40429 0.41093 0.42199 0.42449 Eigenvalues --- 0.43017 0.44486 0.45511 0.45998 0.46738 Eigenvalues --- 0.46897 0.46967 0.47584 0.47780 0.48078 Eigenvalues --- 0.48324 0.49102 0.49359 0.51164 0.51777 Eigenvalues --- 0.52590 0.54040 0.54381 0.56556 0.59629 Eigenvalues --- 0.63405 0.68247 1.26545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.53683573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75380769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.097634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976628 6.695423 2 9 0 -1.994689 10.815163 2.800202 3 9 0 2.387068 9.360035 -0.035992 4 8 0 1.081031 8.426381 4.479690 5 7 0 1.111806 11.204130 5.090490 6 7 0 2.122534 10.931641 5.940635 7 7 0 2.691120 12.623241 4.552737 8 7 0 -0.489728 7.380868 6.490461 9 7 0 3.765542 4.212364 11.970362 10 6 0 3.042682 11.807414 5.578801 11 6 0 1.467811 12.209643 4.271989 12 6 0 -0.110348 10.433938 5.116216 13 6 0 -0.055250 9.193685 4.184282 14 6 0 -1.352906 8.342868 4.379062 15 6 0 -1.366167 7.118968 3.456170 16 6 0 -1.476041 7.894213 5.808498 17 6 0 -2.183967 7.277352 8.050533 18 6 0 -0.864697 7.031785 7.769193 19 6 0 2.980430 4.692427 11.260084 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115395 6.360255 10.059251 22 6 0 0.815457 5.786611 10.908683 23 6 0 2.015176 5.282121 10.387268 24 6 0 2.268699 5.360170 9.011578 25 6 0 1.328062 5.933177 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289382 1.978348 28 6 0 1.299983 9.719845 0.665840 29 6 0 0.336204 10.505666 0.054435 30 6 0 -0.782283 10.869044 0.796882 31 6 0 -0.894952 10.438599 2.108466 32 1 0 4.000110 11.862378 6.079621 33 1 0 0.813080 12.606167 3.508440 34 1 0 0.897909 7.979765 5.329480 35 1 0 -2.211509 8.977344 4.142496 36 1 0 -2.733963 7.070000 8.957327 37 1 0 -1.029292 6.766911 10.479610 38 1 0 0.623728 5.734078 11.974926 39 1 0 3.197090 4.969552 8.608830 40 1 0 1.518920 5.987299 7.104940 41 1 0 1.958321 8.675348 2.423473 42 1 0 0.459784 10.823363 -0.974725 43 1 0 -1.569054 11.481936 0.371089 44 1 0 -0.941547 11.084412 4.839244 45 1 0 -0.251309 10.109643 6.148736 46 1 0 -0.485294 6.498882 3.638158 47 1 0 -2.260642 6.517204 3.635759 48 1 0 -1.365692 7.427316 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879050 5.595337 2.844277 0.000000 6 N 5.931243 5.179519 6.185467 3.081464 1.348543 7 N 7.626799 5.319524 5.638918 4.495705 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375175 9 N 9.342805 12.683416 13.135876 9.004149 10.161680 10 C 7.211651 5.837832 6.159983 4.060482 2.081029 11 C 6.590657 4.012436 5.246332 3.808649 1.344522 12 C 4.083920 3.009983 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712544 3.806204 5.595029 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333870 9.519654 4.973067 5.919760 18 C 2.540639 6.346786 8.770156 4.068364 5.337647 19 C 8.183165 11.567597 12.236829 7.970187 9.162855 20 C 3.979676 7.629915 9.467176 4.744726 6.048308 21 C 4.695247 8.721912 10.824737 6.068922 7.046824 22 C 6.069245 9.946392 11.620036 6.954917 7.955420 23 C 6.759229 10.210638 11.198751 6.757105 7.996381 24 C 6.292592 9.301324 9.893001 5.599127 7.131985 25 C 4.977815 7.982389 8.956419 4.461155 6.108883 26 C 5.260880 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143078 30 C 6.922492 2.342247 3.607710 4.796000 4.704777 31 C 5.602185 1.352672 4.066159 3.684594 3.674994 32 H 7.998996 6.912949 6.801790 4.784023 3.123134 33 H 6.771967 3.404829 5.057450 4.299504 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240277 35 H 2.843564 2.286119 6.225201 3.355306 4.111167 36 H 2.447719 7.244512 10.599481 6.036819 6.843493 37 H 4.419104 8.734623 11.356658 6.573153 7.301769 38 H 6.765907 10.809676 12.669613 7.977230 8.806540 39 H 7.118196 9.739912 9.729616 5.785946 7.456345 40 H 4.922003 7.361012 7.944932 3.610098 5.607056 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112033 43 H 7.364213 2.554670 4.507669 5.765411 5.434789 44 H 4.146810 2.310692 6.149884 3.359350 2.072128 45 H 3.494278 3.840548 6.765634 2.719231 2.043495 46 H 4.204405 4.648733 5.471383 2.622365 5.176809 47 H 3.462205 4.386495 6.569981 3.940045 5.954572 48 H 4.608835 3.468011 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442320 6.430789 0.000000 9 N 9.176369 11.265806 7.627323 0.000000 10 C 1.320824 1.357194 5.736145 9.952857 0.000000 11 C 2.201438 1.321502 5.663095 11.335827 2.085608 12 C 2.431695 3.599831 3.369527 10.035428 3.470162 13 C 3.293632 4.409100 2.965390 10.001753 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169173 10.357328 6.776801 16 C 4.710963 6.426965 1.304381 8.888125 5.982037 17 C 6.029216 8.036142 2.305425 7.756021 7.344984 18 C 5.241760 7.365718 1.377540 6.858431 6.547676 19 C 8.243804 10.390862 6.482208 1.162479 9.105158 20 C 5.630243 7.867182 2.461140 5.389748 6.854080 21 C 6.547434 8.799047 3.730689 4.829850 7.727835 22 C 7.270576 9.521327 4.875023 3.508335 8.343755 23 C 7.190350 9.401632 5.085704 2.591206 8.170469 24 C 6.363438 8.532990 4.248315 3.508903 7.345065 25 C 5.530802 7.726951 2.867742 4.831009 6.645706 26 C 4.018074 4.363502 4.421553 11.335313 4.647519 27 C 4.390322 4.473169 5.177615 11.501021 4.770029 28 C 5.474350 5.047073 6.526874 12.814193 5.615348 29 C 6.166018 5.501315 7.202010 13.905226 6.287940 30 C 5.907629 5.408159 6.683547 13.778271 6.194970 31 C 4.902431 4.858707 5.358713 12.559586 5.424190 32 H 2.100209 2.150289 6.356993 9.658083 1.081901 33 H 3.230214 2.148926 6.155770 12.279132 3.145715 34 H 3.253734 5.037936 1.905805 8.155854 4.394668 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899149 8.925829 3.349426 7.712848 8.199217 37 H 6.919629 9.125015 4.072024 5.633691 8.124382 38 H 8.103934 10.335549 5.833615 3.490935 9.145883 39 H 6.619700 8.676799 4.888206 3.492330 7.480727 40 H 5.115317 7.205798 2.520772 5.645355 6.206826 41 H 4.181896 4.544955 4.920266 10.692398 4.576218 42 H 7.113274 6.226657 8.275346 14.906664 7.112554 43 H 6.704513 6.077651 7.445160 14.691757 6.963786 44 H 3.259600 3.955547 4.080061 10.965152 4.116279 45 H 2.520738 4.186082 2.760404 9.208926 3.749351 46 H 5.634848 6.959442 2.985556 9.629298 6.662824 47 H 6.634149 7.914827 3.468627 10.540056 7.738668 48 H 6.076901 6.932243 4.175804 11.318457 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552342 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206966 4.782692 4.811618 3.912248 4.669267 18 C 6.669425 4.379722 4.263872 3.667461 4.342953 19 C 10.374488 8.959071 8.918725 8.913584 9.256461 20 C 7.386162 5.359541 5.275984 4.929740 5.473938 21 C 8.379396 6.405350 6.522822 6.142209 6.763191 22 C 9.258866 7.483811 7.588403 7.339768 7.878744 23 C 9.256716 7.670922 7.619976 7.537286 7.927648 24 C 8.367820 6.824722 6.587820 6.593385 6.867910 25 C 7.390184 5.626436 5.332668 5.231826 5.558180 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724038 3.582629 2.532698 3.619724 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653908 29 C 4.687412 5.081946 4.350881 5.121835 5.093093 30 C 4.351609 4.392888 3.848361 4.420315 4.634199 31 C 3.660611 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627539 33 H 1.081162 2.855914 3.585497 4.860576 5.904337 34 H 4.397151 2.661771 1.921872 2.470083 3.062075 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125467 5.740520 5.870903 4.948537 5.668862 37 H 8.625161 6.561824 6.816828 6.309124 7.040322 38 H 10.098547 8.346823 8.551259 8.271035 8.857020 39 H 8.614958 7.279904 6.928033 7.069134 7.210631 40 H 6.837089 5.136354 4.614019 4.607223 4.787267 41 H 4.018563 3.823989 2.724626 3.859935 3.813266 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996912 5.073692 4.697673 5.095519 5.347371 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068702 4.220177 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942209 3.762445 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281013 6.755768 27 C 4.868255 7.229968 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983922 8.545613 12.897761 9.538755 30 C 5.869175 8.214646 7.958923 12.719560 9.088156 31 C 4.527892 6.852970 6.606900 11.479947 7.760432 32 H 6.768166 7.946682 7.060852 8.904220 7.157137 33 H 5.721263 7.616375 7.214061 11.287722 8.079079 34 H 2.423307 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825938 2.737561 2.728298 4.581538 2.162646 38 H 6.862948 5.066134 4.646251 2.673963 3.406732 39 H 6.183336 5.881616 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125780 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915193 10.609144 43 H 6.515046 8.776702 8.662095 13.614898 9.866102 44 H 3.376760 5.133195 5.001429 9.872515 6.121804 45 H 2.554185 3.920952 3.532044 8.118882 4.475626 46 H 2.763856 4.791717 4.182509 8.565528 5.078148 47 H 2.689339 4.480394 4.393032 9.430216 5.579036 48 H 3.434342 5.703696 5.399226 10.233806 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029970 9.070153 9.021930 7.912588 6.702590 27 C 8.693267 9.599852 9.351821 8.128870 7.044983 28 C 10.076027 10.982756 10.710324 9.465544 8.406255 29 C 10.839037 11.845415 11.699222 10.509095 9.368455 30 C 10.323052 11.429454 11.446178 10.350721 9.120967 31 C 8.969704 10.100015 10.178245 9.135212 7.873586 32 H 7.940289 8.389088 8.111446 7.339814 6.831441 33 H 9.098715 10.063297 10.119533 9.214545 8.156730 34 H 5.101013 5.995351 5.840102 4.722202 3.528038 35 H 6.800797 8.069980 8.397423 7.540834 6.166304 36 H 2.928288 4.248912 5.272150 5.287068 4.290795 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244093 9.036024 8.656746 7.381726 6.399164 42 H 11.916325 12.911652 12.736541 11.525837 10.407196 43 H 11.054647 12.213251 12.312930 11.263322 10.000929 44 H 7.088629 8.245717 8.555078 7.776953 6.541107 45 H 5.419272 6.517951 6.812274 6.091289 4.901664 46 H 6.433232 7.420229 7.299543 6.144492 4.914647 47 H 6.774065 7.930420 8.086465 7.124120 5.812668 48 H 7.825988 8.928259 8.927684 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616954 5.600289 6.417956 7.181068 7.194813 33 H 3.148149 3.671632 4.080233 4.070585 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294817 8.306223 9.593912 10.024531 9.210573 37 H 8.335444 9.139981 10.509777 11.159173 10.518732 38 H 10.049572 10.624842 12.009958 12.843241 12.381172 39 H 8.134062 8.165234 9.447507 10.583520 10.567211 40 H 5.881343 6.107121 7.445928 8.457191 8.301721 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732493 5.438037 5.221050 47 H 4.004022 4.723061 5.635191 5.956285 5.402155 48 H 2.662843 3.187460 3.923779 4.232158 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462108 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026036 4.972622 0.000000 35 H 2.829464 7.117590 4.766395 3.474561 0.000000 36 H 7.850880 8.751903 8.539381 5.213391 5.205143 37 H 9.141958 8.403485 9.278386 5.631071 6.814885 38 H 11.035667 9.149352 10.906092 7.019989 8.938921 39 H 9.429210 7.385985 9.487642 5.010165 8.078581 40 H 7.113762 6.459422 7.565873 2.740043 5.624282 41 H 3.368894 5.262459 4.235571 3.170676 4.520367 42 H 3.389605 7.960983 4.837559 6.929719 6.060491 43 H 2.135754 7.984213 4.096514 6.552614 4.572662 44 H 2.806491 5.154002 2.676844 3.641807 2.556951 45 H 4.104421 4.599068 3.786386 2.555046 3.024811 46 H 4.246075 7.405853 6.245120 2.639476 3.062180 47 H 4.424373 8.587221 6.821983 3.870946 2.512267 48 H 3.062523 7.870429 5.725285 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305452 0.000000 38 H 4.707938 2.456662 0.000000 39 H 6.301644 4.959094 4.305496 0.000000 40 H 4.763464 4.299950 4.958050 2.472599 0.000000 41 H 8.202799 8.801665 10.082781 7.316154 5.416163 42 H 11.087534 12.242301 13.914783 11.558740 9.475773 43 H 9.723460 11.167139 13.133743 11.532027 9.223414 44 H 6.023858 7.103678 9.055061 8.290332 6.096543 45 H 4.826094 5.525901 7.338648 6.660634 4.587130 46 H 5.803123 6.868277 8.444913 6.372313 4.036975 47 H 5.371098 6.958223 8.858588 7.544103 5.157626 48 H 6.700429 8.105734 9.917367 8.081582 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772391 0.000000 46 H 3.490518 6.393200 6.056327 4.762127 4.404014 47 H 4.891510 6.870247 5.982051 4.903853 4.822664 48 H 3.550618 5.129053 4.541984 4.412032 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595436192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000015 -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 3.77D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2740 2595. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1615 1397. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000007 0.000000591 0.000000232 2 9 0.000000268 0.000001080 0.000000669 3 9 -0.000000361 0.000000506 -0.000000024 4 8 -0.000000089 -0.000000024 -0.000000182 5 7 0.000000543 -0.000000154 0.000000318 6 7 0.000000781 -0.000000575 0.000000401 7 7 0.000000845 -0.000000524 0.000000583 8 7 -0.000000248 0.000000075 -0.000000242 9 7 -0.000000454 -0.000002039 -0.000001126 10 6 0.000000836 -0.000000627 0.000000213 11 6 0.000000987 0.000000110 0.000000585 12 6 0.000000399 0.000000052 0.000000397 13 6 0.000000060 0.000000324 0.000000196 14 6 -0.000000140 0.000000623 0.000000163 15 6 -0.000000529 0.000000763 -0.000000085 16 6 -0.000000022 0.000000380 0.000000010 17 6 -0.000000127 0.000000199 0.000000045 18 6 -0.000000240 -0.000000145 -0.000000073 19 6 -0.000000527 -0.000001648 -0.000001068 20 6 -0.000000196 -0.000000539 -0.000000310 21 6 -0.000000102 -0.000000725 -0.000000286 22 6 0.000000027 -0.000001164 -0.000000614 23 6 -0.000000314 -0.000001335 -0.000000686 24 6 -0.000000487 -0.000001158 -0.000000625 25 6 -0.000000284 -0.000000796 -0.000000570 26 6 -0.000000005 0.000000558 0.000000292 27 6 -0.000000057 0.000000406 -0.000000033 28 6 -0.000000189 0.000000637 0.000000114 29 6 -0.000000035 0.000000986 0.000000389 30 6 0.000000194 0.000001111 0.000000459 31 6 0.000000112 0.000000968 0.000000419 32 1 0.000000847 -0.000001034 0.000000232 33 1 0.000000807 0.000000225 0.000000693 34 1 -0.000000197 -0.000000117 -0.000000082 35 1 -0.000000027 0.000000896 0.000000321 36 1 0.000000023 0.000000132 0.000000024 37 1 0.000000048 -0.000000525 -0.000000193 38 1 -0.000000060 -0.000001226 -0.000000555 39 1 -0.000000620 -0.000001306 -0.000000930 40 1 -0.000000508 -0.000000611 -0.000000614 41 1 -0.000000239 0.000000143 -0.000000123 42 1 -0.000000051 0.000001127 0.000000438 43 1 0.000000249 0.000001391 0.000000737 44 1 0.000000574 0.000000461 0.000000535 45 1 0.000000447 0.000000011 0.000000402 46 1 -0.000000690 0.000000538 -0.000000292 47 1 -0.000000687 0.000000987 -0.000000110 48 1 -0.000000571 0.000000992 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000599 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 0.000000054 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= 5.46D-11 DEPred=-1.10D-11 R=-4.97D+00 Trust test=-4.97D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00290 0.00323 0.00407 0.00583 Eigenvalues --- 0.00806 0.00965 0.01151 0.01409 0.01637 Eigenvalues --- 0.01807 0.01924 0.02047 0.02079 0.02081 Eigenvalues --- 0.02139 0.02151 0.02180 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02251 0.02262 0.02275 0.02298 0.02423 Eigenvalues --- 0.02498 0.02521 0.03261 0.04659 0.04691 Eigenvalues --- 0.04968 0.05152 0.05480 0.05556 0.05597 Eigenvalues --- 0.05836 0.05998 0.06754 0.06924 0.07361 Eigenvalues --- 0.07452 0.08574 0.08616 0.09852 0.12771 Eigenvalues --- 0.15119 0.15582 0.15782 0.15841 0.15961 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16085 0.16182 0.16858 0.18421 Eigenvalues --- 0.19049 0.19424 0.20910 0.22029 0.22210 Eigenvalues --- 0.22462 0.22965 0.23271 0.23428 0.23996 Eigenvalues --- 0.24336 0.24606 0.24793 0.24946 0.25016 Eigenvalues --- 0.25130 0.25286 0.25816 0.26160 0.27028 Eigenvalues --- 0.27805 0.29564 0.29821 0.30764 0.31518 Eigenvalues --- 0.32919 0.33709 0.34455 0.34509 0.34552 Eigenvalues --- 0.34649 0.34695 0.34820 0.35337 0.35419 Eigenvalues --- 0.35426 0.35465 0.35491 0.35499 0.35665 Eigenvalues --- 0.35819 0.35966 0.36062 0.36625 0.37027 Eigenvalues --- 0.40290 0.40432 0.41057 0.42186 0.42453 Eigenvalues --- 0.43001 0.44555 0.45509 0.46052 0.46767 Eigenvalues --- 0.46886 0.46962 0.47579 0.47773 0.48077 Eigenvalues --- 0.48323 0.49084 0.49394 0.51182 0.51806 Eigenvalues --- 0.52631 0.54044 0.54398 0.56540 0.59609 Eigenvalues --- 0.63403 0.68260 1.26555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-5.73268181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76805694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 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D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.352814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976639 6.695425 2 9 0 -1.994691 10.815150 2.800197 3 9 0 2.387086 9.360054 -0.035982 4 8 0 1.081036 8.426382 4.479692 5 7 0 1.111792 11.204138 5.090490 6 7 0 2.122529 10.931651 5.940624 7 7 0 2.691081 12.623281 4.552747 8 7 0 -0.489725 7.380858 6.490457 9 7 0 3.765529 4.212332 11.970356 10 6 0 3.042662 11.807444 5.578796 11 6 0 1.467776 12.209669 4.272002 12 6 0 -0.110355 10.433933 5.116217 13 6 0 -0.055247 9.193682 4.184282 14 6 0 -1.352900 8.342859 4.379058 15 6 0 -1.366150 7.118957 3.456168 16 6 0 -1.476036 7.894206 5.808494 17 6 0 -2.183959 7.277366 8.050536 18 6 0 -0.864693 7.031787 7.769192 19 6 0 2.980420 4.692402 11.260080 20 6 0 0.122873 6.437167 8.679379 21 6 0 -0.115365 6.360313 10.059258 22 6 0 0.815484 5.786661 10.908689 23 6 0 2.015171 5.282104 10.387264 24 6 0 2.268666 5.360093 9.011566 25 6 0 1.328033 5.933109 8.170859 26 6 0 0.069025 9.646631 2.734899 27 6 0 1.185429 9.289390 1.978353 28 6 0 1.299997 9.719855 0.665846 29 6 0 0.336215 10.505671 0.054438 30 6 0 -0.782278 10.869040 0.796881 31 6 0 -0.894948 10.438593 2.108464 32 1 0 4.000093 11.862414 6.079610 33 1 0 0.813034 12.606194 3.508463 34 1 0 0.897914 7.979763 5.329480 35 1 0 -2.211505 8.977330 4.142487 36 1 0 -2.733952 7.070021 8.957334 37 1 0 -1.029234 6.767024 10.479622 38 1 0 0.623779 5.734176 11.974939 39 1 0 3.197032 4.969423 8.608811 40 1 0 1.518868 5.987186 7.104923 41 1 0 1.958335 8.675361 2.423480 42 1 0 0.459797 10.823369 -0.974721 43 1 0 -1.569052 11.481927 0.371086 44 1 0 -0.941559 11.084400 4.839244 45 1 0 -0.251314 10.109637 6.148736 46 1 0 -0.485276 6.498874 3.638162 47 1 0 -2.260624 6.517190 3.635754 48 1 0 -1.365671 7.427303 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916344 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634433 4.241110 4.792581 0.000000 5 N 5.441377 3.879045 5.595332 2.844283 0.000000 6 N 5.931232 5.179514 6.185445 3.081461 1.348543 7 N 7.626778 5.319514 5.638927 4.495724 2.190271 8 N 2.553702 5.260922 7.401869 2.757460 4.375184 9 N 9.342803 12.683421 13.135879 9.004153 10.161705 10 C 7.211637 5.837824 6.159970 4.060490 2.081029 11 C 6.590633 4.012427 5.246348 3.808669 1.344522 12 C 4.083900 3.009983 5.825426 2.419677 1.444825 13 C 4.031214 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874927 2.437447 3.842884 15 C 3.712556 3.806206 5.595035 2.957311 5.049743 16 C 1.734623 4.225017 7.157536 2.930451 4.262397 17 C 1.713047 6.333862 9.519655 4.973063 5.919745 18 C 2.540638 6.346783 8.770157 4.068362 5.337645 19 C 8.183163 11.567601 12.236831 7.970189 9.162877 20 C 3.979676 7.629914 9.467177 4.744725 6.048313 21 C 4.695249 8.721893 10.824721 6.068902 7.046788 22 C 6.069247 9.946378 11.620022 6.954901 7.955394 23 C 6.759227 10.210641 11.198753 6.757107 7.996399 24 C 6.292589 9.301342 9.893020 5.599150 7.132045 25 C 4.977812 7.982408 8.956439 4.461181 6.108943 26 C 5.260875 2.372472 3.623992 2.357430 3.010315 27 C 6.418399 3.621675 2.346598 2.648090 3.654734 28 C 7.588176 4.075548 1.343050 4.033168 4.670759 29 C 7.835388 3.614981 2.350891 4.945814 5.143072 30 C 6.922486 2.342247 3.607710 4.796000 4.704771 31 C 5.602178 1.352672 4.066159 3.684594 3.674989 32 H 7.998986 6.912940 6.801769 4.784029 3.123134 33 H 6.771938 3.404820 5.057485 4.299528 2.134907 34 H 4.096818 4.775338 5.736813 0.977314 3.240286 35 H 2.843562 2.286118 6.225201 3.355306 4.111166 36 H 2.447720 7.244504 10.599482 6.036814 6.843475 37 H 4.419108 8.734587 11.356628 6.573117 7.301693 38 H 6.765910 10.809652 12.669589 7.977204 8.806491 39 H 7.118192 9.739944 9.729651 5.785985 7.456439 40 H 4.921997 7.361046 7.944971 3.610154 5.607160 41 H 6.555293 4.510767 2.588742 2.249367 3.771510 42 H 8.869087 4.502731 2.595567 5.990168 6.112027 43 H 7.364206 2.554670 4.507669 5.765411 5.434782 44 H 4.146782 2.310692 6.149885 3.359350 2.072127 45 H 3.494257 3.840551 6.765632 2.719230 2.043496 46 H 4.204416 4.648736 5.471394 2.622365 5.176812 47 H 3.462224 4.386495 6.569988 3.940044 5.954572 48 H 4.608846 3.468015 4.877594 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442333 6.430805 0.000000 9 N 9.176403 11.265852 7.627322 0.000000 10 C 1.320824 1.357194 5.736162 9.952904 0.000000 11 C 2.201438 1.321502 5.663106 11.335860 2.085608 12 C 2.431695 3.599831 3.369529 10.035439 3.470162 13 C 3.293628 4.409108 2.965391 10.001757 4.286428 14 C 4.606403 5.891177 2.475585 10.044271 5.723957 15 C 5.734113 6.925402 3.169167 10.357317 6.776805 16 C 4.710966 6.426967 1.304380 8.888124 5.982042 17 C 6.029210 8.036128 2.305426 7.756019 7.344976 18 C 5.241765 7.365721 1.377540 6.858430 6.547683 19 C 8.243835 10.390903 6.482207 1.162479 9.105201 20 C 5.630256 7.867196 2.461140 5.389746 6.854097 21 C 6.547401 8.799010 3.730684 4.829850 7.727801 22 C 7.270554 9.521304 4.875019 3.508335 8.343734 23 C 7.190377 9.401666 5.085704 2.591206 8.170506 24 C 6.363513 8.533077 4.248318 3.508902 7.345156 25 C 5.530877 7.727033 2.867747 4.831008 6.645793 26 C 4.018063 4.363507 4.421554 11.335317 4.647513 27 C 4.390305 4.473178 5.177617 11.501025 4.770021 28 C 5.474331 5.047078 6.526876 12.814196 5.615335 29 C 6.166001 5.501313 7.202011 13.905230 6.287925 30 C 5.907616 5.408152 6.683547 13.778275 6.194956 31 C 4.902421 4.858702 5.358714 12.559590 5.424180 32 H 2.100209 2.150289 6.357012 9.658140 1.081901 33 H 3.230214 2.148926 6.155779 12.279161 3.145715 34 H 3.253740 5.037958 1.905806 8.155856 4.394683 35 H 5.082964 6.123448 3.320573 10.941009 6.138306 36 H 6.899140 8.925809 3.349426 7.712843 8.199205 37 H 6.919555 9.124929 4.072015 5.633692 8.124301 38 H 8.103886 10.335494 5.833610 3.490935 9.145831 39 H 6.619814 8.676934 4.888212 3.492329 7.480866 40 H 5.115441 7.205931 2.520781 5.645355 6.206965 41 H 4.181879 4.544971 4.920268 10.692401 4.576213 42 H 7.113256 6.226653 8.275347 14.906667 7.112537 43 H 6.704501 6.077640 7.445160 14.691761 6.963771 44 H 3.259603 3.955541 4.080059 10.965161 4.116278 45 H 2.520744 4.186081 2.760407 9.208935 3.749354 46 H 5.634846 6.959458 2.985548 9.629283 6.662831 47 H 6.634149 7.914835 3.468622 10.540043 7.738672 48 H 6.076894 6.932250 4.175799 11.318445 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379863 1.552341 0.000000 14 C 4.787473 2.541636 1.563887 0.000000 15 C 5.883203 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965560 2.518997 1.503243 2.479219 17 C 7.206948 4.782675 4.811612 3.912249 4.669275 18 C 6.669424 4.379715 4.263869 3.667461 4.342953 19 C 10.374518 8.959080 8.918728 8.913583 9.256451 20 C 7.386170 5.359539 5.275983 4.929739 5.473935 21 C 8.379358 6.405316 6.522802 6.142203 6.763195 22 C 9.258840 7.483786 7.588387 7.339763 7.878744 23 C 9.256740 7.670929 7.619978 7.537285 7.927639 24 C 8.367890 6.824760 6.587841 6.593388 6.867892 25 C 7.390252 5.626475 5.332691 5.231830 5.558162 26 C 3.299751 2.514497 1.523586 2.534748 2.994844 27 C 3.724054 3.582628 2.532698 3.619726 3.661321 28 C 4.385395 4.722796 3.806959 4.766752 4.653913 29 C 4.687418 5.081946 4.350881 5.121836 5.093098 30 C 4.351609 4.392887 3.848361 4.420316 4.634203 31 C 3.660611 3.108405 2.562015 3.123687 3.613630 32 H 3.130601 4.456956 5.211543 6.628248 7.627542 33 H 1.081162 2.855913 3.585510 4.860580 5.904350 34 H 4.397170 2.661773 1.921872 2.470081 3.062070 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125444 5.740501 5.870896 4.948538 5.668871 37 H 8.625079 6.561759 6.816791 6.309113 7.040333 38 H 10.098494 8.346781 8.551234 8.271028 8.857026 39 H 8.615068 7.279965 6.928069 7.069141 7.210607 40 H 6.837203 5.136427 4.614065 4.607232 4.787238 41 H 4.018583 3.823988 2.724627 3.859938 3.813272 42 H 5.519597 6.129948 5.434746 6.172662 6.057189 43 H 4.996907 5.073692 4.697673 5.095519 5.347374 44 H 2.718987 1.091202 2.188457 2.810164 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068718 4.220178 2.783012 2.168404 1.092503 47 H 6.834479 4.707049 3.511151 2.170145 1.092913 48 H 5.862985 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695955 0.000000 20 C 3.594642 2.534335 1.468775 4.227268 0.000000 21 C 4.719455 3.025729 2.501354 3.715882 1.402402 22 C 5.975349 4.403169 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798541 24 C 5.541137 4.942204 3.762445 2.451166 2.423812 25 C 4.158061 3.762391 2.485251 3.716587 1.401812 26 C 3.860724 6.240621 5.749204 10.281016 6.755767 27 C 4.868256 7.229967 6.544738 10.512124 7.359888 28 C 6.122596 8.522755 7.897413 11.846388 8.739472 29 C 6.573672 8.983920 8.545612 12.897764 9.538754 30 C 5.869174 8.214642 7.958921 12.719563 9.088155 31 C 4.527890 6.852965 6.606897 11.479950 7.760431 32 H 6.768172 7.946679 7.060862 8.904272 7.157159 33 H 5.721260 7.616351 7.214056 11.287747 8.079083 34 H 2.423306 4.170785 3.155572 7.093348 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215236 6.603768 2.939254 37 H 4.825931 2.737572 2.728297 4.581538 2.162645 38 H 6.862944 5.066139 4.646251 2.673963 3.406732 39 H 6.183340 5.881609 4.632052 2.674488 3.407301 40 H 3.779802 4.033569 2.685853 4.591070 2.151789 41 H 4.885021 7.125781 6.264780 9.746493 6.893091 42 H 7.638027 10.050814 9.622183 13.915195 10.609144 43 H 6.515044 8.776696 8.662093 13.614901 9.866101 44 H 3.376751 5.133173 5.001418 9.872522 6.121799 45 H 2.554181 3.920933 3.532035 8.118889 4.475623 46 H 2.763855 4.791724 4.182507 8.565513 5.078141 47 H 2.689341 4.480408 4.393035 9.430204 5.579034 48 H 3.434343 5.703704 5.399226 10.233794 6.521387 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029951 9.070138 9.021932 7.912608 6.702612 27 C 8.693250 9.599837 9.351823 8.128891 7.045005 28 C 10.076010 10.982741 10.710326 9.465564 8.406275 29 C 10.839019 11.845400 11.699224 10.509114 9.368475 30 C 10.323034 11.429439 11.446179 10.350740 9.120986 31 C 8.969685 10.100000 10.178247 9.135231 7.873606 32 H 7.940258 8.389070 8.111490 7.339917 6.831536 33 H 9.098675 10.063269 10.119552 9.214608 8.156791 34 H 5.100995 5.995337 5.840103 4.722223 3.528063 35 H 6.800791 8.069976 8.397423 7.540840 6.166311 36 H 2.928297 4.248917 5.272145 5.287058 4.290784 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244076 9.036010 8.656748 7.381747 6.399188 42 H 11.916308 12.911638 12.736543 11.525855 10.407215 43 H 11.054629 12.213236 12.312932 11.263340 10.000947 44 H 7.088593 8.245690 8.555082 7.776986 6.541140 45 H 5.419234 6.517923 6.812279 6.091327 4.901704 46 H 6.433235 7.420228 7.299531 6.144469 4.914623 47 H 6.774080 7.930429 8.086455 7.124094 5.812641 48 H 7.825990 8.928257 8.927674 7.816081 6.534614 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616945 5.600276 6.417937 7.181048 7.194796 33 H 3.148169 3.671663 4.080264 4.070607 3.593800 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294812 8.306222 9.593911 10.024528 9.210568 37 H 8.335409 9.139948 10.509745 11.159140 10.518698 38 H 10.049547 10.624817 12.009934 12.843216 12.381148 39 H 8.134097 8.165270 9.447542 10.583554 10.567243 40 H 5.881384 6.107164 7.445968 8.457228 8.301757 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929890 4.986181 4.051228 45 H 3.459953 4.486551 5.711443 6.135349 5.431480 46 H 3.321371 3.651465 4.732503 5.438046 5.221057 47 H 4.004024 4.723066 5.635197 5.956289 5.402157 48 H 2.662845 3.187464 3.923784 4.232163 3.844613 31 32 33 34 35 31 C 0.000000 32 H 6.462096 0.000000 33 H 3.094462 4.161893 0.000000 34 H 4.431156 5.026050 4.972642 0.000000 35 H 2.829463 7.117591 4.766391 3.474561 0.000000 36 H 7.850874 8.751896 8.539351 5.213386 5.205144 37 H 9.141922 8.403406 9.278304 5.631039 6.814873 38 H 11.035643 9.149301 10.906039 7.019967 8.938914 39 H 9.429243 7.386141 9.487743 5.010200 8.078591 40 H 7.113799 6.459570 7.565976 2.740099 5.624292 41 H 3.368894 5.262449 4.235605 3.170677 4.520369 42 H 3.389605 7.960961 4.837580 6.929719 6.060490 43 H 2.135754 7.984196 4.096516 6.552613 4.572660 44 H 2.806492 5.154002 2.676833 3.641808 2.556947 45 H 4.104422 4.599072 3.786381 2.555047 3.024815 46 H 4.246080 7.405859 6.245141 2.639470 3.062181 47 H 4.424374 8.587225 6.821990 3.870942 2.512266 48 H 3.062527 7.870426 5.725301 3.736988 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305479 0.000000 38 H 4.707949 2.456664 0.000000 39 H 6.301630 4.959095 4.305496 0.000000 40 H 4.763448 4.299950 4.958050 2.472601 0.000000 41 H 8.202800 8.801634 10.082757 7.316192 5.416210 42 H 11.087532 12.242269 13.914758 11.558773 9.475809 43 H 9.723454 11.167105 13.133719 11.532058 9.223448 44 H 6.023834 7.103611 9.055017 8.290387 6.096605 45 H 4.826072 5.525830 7.338602 6.660694 4.587204 46 H 5.803132 6.868288 8.444917 6.372281 4.036936 47 H 5.371115 6.958253 8.858607 7.544063 5.157577 48 H 6.700438 8.105740 9.917369 8.081560 5.697122 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986162 4.529483 0.000000 45 H 4.562590 7.194355 6.082833 1.772392 0.000000 46 H 3.490528 6.393208 6.056333 4.762126 4.404013 47 H 4.891516 6.870251 5.982052 4.903849 4.822664 48 H 3.550621 5.129058 4.541989 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9591734262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000028 0.000012 -0.000017 Rot= 1.000000 -0.000001 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 945. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000003 0.000000563 0.000000282 2 9 0.000000405 0.000001033 0.000000581 3 9 -0.000000253 0.000000455 -0.000000105 4 8 -0.000000072 -0.000000014 -0.000000164 5 7 0.000000720 -0.000000103 0.000000524 6 7 0.000000479 -0.000000389 0.000000205 7 7 0.000001136 -0.000000299 0.000000407 8 7 -0.000000118 -0.000000028 -0.000000090 9 7 -0.000000434 -0.000002050 -0.000001111 10 6 0.000000808 -0.000000878 0.000000415 11 6 0.000000513 -0.000000320 0.000000614 12 6 0.000000615 0.000000232 0.000000308 13 6 0.000000046 0.000000518 0.000000099 14 6 -0.000000207 0.000000443 0.000000084 15 6 -0.000000564 0.000000871 -0.000000061 16 6 -0.000000267 0.000000452 0.000000150 17 6 -0.000000054 0.000000207 -0.000000073 18 6 -0.000000044 -0.000000135 -0.000000145 19 6 -0.000000372 -0.000001713 -0.000000931 20 6 -0.000000210 -0.000000518 -0.000000461 21 6 -0.000000120 -0.000000709 -0.000000417 22 6 -0.000000215 -0.000001115 -0.000000521 23 6 -0.000000280 -0.000001353 -0.000000715 24 6 -0.000000439 -0.000001089 -0.000000809 25 6 -0.000000475 -0.000000677 -0.000000579 26 6 0.000000064 0.000000529 0.000000164 27 6 -0.000000208 0.000000413 0.000000136 28 6 -0.000000240 0.000000648 0.000000182 29 6 0.000000027 0.000000971 0.000000306 30 6 0.000000076 0.000001130 0.000000645 31 6 0.000000088 0.000000923 0.000000514 32 1 0.000000946 -0.000001019 0.000000256 33 1 0.000000856 0.000000289 0.000000689 34 1 -0.000000136 -0.000000187 -0.000000040 35 1 0.000000006 0.000000884 0.000000342 36 1 -0.000000070 0.000000122 0.000000042 37 1 0.000000040 -0.000000618 -0.000000177 38 1 -0.000000088 -0.000001279 -0.000000527 39 1 -0.000000566 -0.000001264 -0.000000928 40 1 -0.000000446 -0.000000584 -0.000000546 41 1 -0.000000286 0.000000149 -0.000000133 42 1 -0.000000053 0.000001146 0.000000382 43 1 0.000000242 0.000001414 0.000000700 44 1 0.000000593 0.000000409 0.000000649 45 1 0.000000482 0.000000055 0.000000301 46 1 -0.000000672 0.000000544 -0.000000285 47 1 -0.000000676 0.000000967 -0.000000126 48 1 -0.000000572 0.000000971 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000600 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 0.000000060 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= -1.64D-11 DEPred=-2.35D-11 R= 6.96D-01 Trust test= 6.96D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00299 0.00323 0.00414 0.00607 Eigenvalues --- 0.00802 0.00958 0.01139 0.01414 0.01636 Eigenvalues --- 0.01807 0.01924 0.02046 0.02077 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02274 0.02298 0.02419 Eigenvalues --- 0.02498 0.02521 0.03256 0.04654 0.04692 Eigenvalues --- 0.04928 0.05149 0.05479 0.05558 0.05595 Eigenvalues --- 0.05805 0.05973 0.06756 0.06912 0.07345 Eigenvalues --- 0.07461 0.08557 0.08618 0.09830 0.12780 Eigenvalues --- 0.15163 0.15584 0.15767 0.15842 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16017 0.16086 0.16186 0.16889 0.18336 Eigenvalues --- 0.19031 0.19414 0.20906 0.22021 0.22082 Eigenvalues --- 0.22382 0.22964 0.23282 0.23422 0.24004 Eigenvalues --- 0.24323 0.24593 0.24795 0.24949 0.25017 Eigenvalues --- 0.25129 0.25285 0.25819 0.26134 0.27083 Eigenvalues --- 0.27815 0.29563 0.29837 0.30786 0.31529 Eigenvalues --- 0.32923 0.33716 0.34451 0.34507 0.34550 Eigenvalues --- 0.34635 0.34686 0.34819 0.35336 0.35419 Eigenvalues --- 0.35426 0.35465 0.35490 0.35497 0.35665 Eigenvalues --- 0.35818 0.35966 0.36047 0.36635 0.37036 Eigenvalues --- 0.40262 0.40432 0.41043 0.42191 0.42449 Eigenvalues --- 0.43017 0.44508 0.45511 0.45995 0.46743 Eigenvalues --- 0.46888 0.46965 0.47588 0.47789 0.48078 Eigenvalues --- 0.48329 0.49117 0.49376 0.51143 0.51761 Eigenvalues --- 0.52572 0.54035 0.54379 0.56559 0.59631 Eigenvalues --- 0.63425 0.68239 1.26509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-7.41822314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73546138D-03 Quartic linear search produced a step of -0.29335. Iteration 1 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 -0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 -0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 -0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 -0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 -0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 -0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 -0.00000 0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 -0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 -0.00000 0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 -0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 0.00000 2.65016 R34 2.64904 -0.00000 -0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 -0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 -0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 -0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 -0.00000 0.00000 -0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 -0.00000 0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 -0.00000 0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 -0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 -0.00000 0.00000 1.89869 A17 1.85928 0.00000 -0.00000 0.00000 -0.00000 1.85928 A18 1.92935 0.00000 0.00000 -0.00000 0.00000 1.92935 A19 1.91255 0.00000 -0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 -0.00000 0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 0.00000 -0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 -0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 -0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 -0.00000 0.00000 0.00000 1.88485 A30 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 -0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 -0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 -0.00000 0.00000 0.00000 1.89653 A37 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 -0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 -0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 -0.00000 0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 -0.00000 0.00000 -0.00000 2.10625 A44 2.24918 0.00000 0.00000 -0.00000 0.00000 2.24918 A45 1.98996 0.00000 -0.00000 0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 -0.00000 0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 -0.00000 0.00000 2.09872 A53 2.07586 -0.00000 -0.00000 0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 -0.00000 -0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 -0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 0.00000 2.09508 A59 2.09436 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 -0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 -0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 -0.00000 -0.00000 0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 -0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 0.00000 -0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 -0.00000 -0.00000 0.00000 0.00000 2.13702 A75 2.06232 -0.00000 -0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.218523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976624 6.695420 2 9 0 -1.994689 10.815157 2.800201 3 9 0 2.387079 9.360048 -0.035985 4 8 0 1.081034 8.426380 4.479691 5 7 0 1.111798 11.204134 5.090491 6 7 0 2.122536 10.931642 5.940624 7 7 0 2.691095 12.623267 4.552744 8 7 0 -0.489727 7.380862 6.490458 9 7 0 3.765536 4.212354 11.970361 10 6 0 3.042673 11.807429 5.578793 11 6 0 1.467787 12.209662 4.272002 12 6 0 -0.110351 10.433933 5.116218 13 6 0 -0.055248 9.193682 4.184282 14 6 0 -1.352903 8.342862 4.379059 15 6 0 -1.366156 7.118962 3.456167 16 6 0 -1.476039 7.894206 5.808494 17 6 0 -2.183965 7.277350 8.050531 18 6 0 -0.864696 7.031783 7.769191 19 6 0 2.980425 4.692419 11.260083 20 6 0 0.122872 6.437167 8.679378 21 6 0 -0.115373 6.360300 10.059256 22 6 0 0.815477 5.786653 10.908688 23 6 0 2.015173 5.282115 10.387267 24 6 0 2.268676 5.360117 9.011570 25 6 0 1.328040 5.933127 8.170862 26 6 0 0.069023 9.646632 2.734900 27 6 0 1.185425 9.289387 1.978352 28 6 0 1.299992 9.719853 0.665845 29 6 0 0.336211 10.505672 0.054439 30 6 0 -0.782279 10.869044 0.796884 31 6 0 -0.894949 10.438598 2.108467 32 1 0 4.000105 11.862393 6.079606 33 1 0 0.813046 12.606190 3.508463 34 1 0 0.897911 7.979763 5.329480 35 1 0 -2.211507 8.977335 4.142490 36 1 0 -2.733961 7.069996 8.957325 37 1 0 -1.029250 6.766996 10.479617 38 1 0 0.623766 5.734157 11.974936 39 1 0 3.197048 4.969462 8.608818 40 1 0 1.518881 5.987214 7.104927 41 1 0 1.958329 8.675356 2.423477 42 1 0 0.459793 10.823370 -0.974721 43 1 0 -1.569051 11.481934 0.371090 44 1 0 -0.941554 11.084403 4.839247 45 1 0 -0.251310 10.109637 6.148738 46 1 0 -0.485283 6.498878 3.638159 47 1 0 -2.260631 6.517196 3.635752 48 1 0 -1.365677 7.427310 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441391 3.879045 5.595333 2.844282 0.000000 6 N 5.931246 5.179514 6.185447 3.081459 1.348543 7 N 7.626794 5.319514 5.638923 4.495719 2.190271 8 N 2.553702 5.260921 7.401868 2.757459 4.375179 9 N 9.342804 12.683416 13.135877 9.004149 10.161689 10 C 7.211652 5.837824 6.159968 4.060486 2.081029 11 C 6.590648 4.012428 5.246346 3.808666 1.344522 12 C 4.083914 3.009983 5.825426 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842885 15 C 3.712548 3.806206 5.595031 2.957310 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333867 9.519655 4.973066 5.919757 18 C 2.540638 6.346784 8.770156 4.068362 5.337647 19 C 8.183164 11.567596 12.236829 7.970186 9.162863 20 C 3.979676 7.629913 9.467176 4.744724 6.048310 21 C 4.695248 8.721895 10.824724 6.068906 7.046793 22 C 6.069246 9.946378 11.620024 6.954903 7.955395 23 C 6.759227 10.210637 11.198751 6.757105 7.996388 24 C 6.292590 9.301336 9.893015 5.599142 7.132024 25 C 4.977813 7.982402 8.956433 4.461173 6.108925 26 C 5.260879 2.372472 3.623992 2.357430 3.010315 27 C 6.418401 3.621675 2.346598 2.648090 3.654735 28 C 7.588177 4.075548 1.343050 4.033168 4.670760 29 C 7.835390 3.614981 2.350891 4.945814 5.143073 30 C 6.922490 2.342247 3.607710 4.796000 4.704772 31 C 5.602183 1.352672 4.066159 3.684594 3.674989 32 H 7.999000 6.912941 6.801767 4.784024 3.123134 33 H 6.771953 3.404821 5.057483 4.299525 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240283 35 H 2.843564 2.286119 6.225200 3.355306 4.111167 36 H 2.447720 7.244510 10.599482 6.036817 6.843490 37 H 4.419106 8.734593 11.356634 6.573125 7.301709 38 H 6.765909 10.809654 12.669594 7.977209 8.806498 39 H 7.118193 9.739934 9.729641 5.785973 7.456408 40 H 4.921998 7.361038 7.944961 3.610139 5.607131 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112028 43 H 7.364211 2.554670 4.507669 5.765411 5.434783 44 H 4.146799 2.310692 6.149886 3.359350 2.072127 45 H 3.494274 3.840551 6.765633 2.719230 2.043495 46 H 4.204408 4.648736 5.471389 2.622363 5.176811 47 H 3.462212 4.386495 6.569983 3.940043 5.954572 48 H 4.608839 3.468014 4.877589 3.358147 5.253472 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430798 0.000000 9 N 9.176384 11.265830 7.627322 0.000000 10 C 1.320824 1.357194 5.736155 9.952881 0.000000 11 C 2.201438 1.321502 5.663101 11.335842 2.085608 12 C 2.431695 3.599831 3.369526 10.035429 3.470162 13 C 3.293627 4.409105 2.965389 10.001752 4.286425 14 C 4.606402 5.891175 2.475585 10.044271 5.723956 15 C 5.734111 6.925398 3.169171 10.357323 6.776801 16 C 4.710967 6.426968 1.304381 8.888124 5.982042 17 C 6.029221 8.036140 2.305425 7.756019 7.344988 18 C 5.241766 7.365723 1.377540 6.858430 6.547684 19 C 8.243818 10.390884 6.482207 1.162479 9.105180 20 C 5.630252 7.867192 2.461140 5.389747 6.854092 21 C 6.547407 8.799016 3.730684 4.829850 7.727808 22 C 7.270555 9.521305 4.875019 3.508335 8.343735 23 C 7.190362 9.401650 5.085704 2.591206 8.170489 24 C 6.363487 8.533048 4.248318 3.508902 7.345125 25 C 5.530853 7.727009 2.867747 4.831008 6.645766 26 C 4.018063 4.363504 4.421552 11.335313 4.647511 27 C 4.390305 4.473174 5.177615 11.501022 4.770019 28 C 5.474332 5.047075 6.526874 12.814193 5.615334 29 C 6.166002 5.501311 7.202010 13.905226 6.287924 30 C 5.907616 5.408152 6.683546 13.778271 6.194956 31 C 4.902421 4.858701 5.358712 12.559586 5.424180 32 H 2.100209 2.150289 6.357005 9.658112 1.081901 33 H 3.230214 2.148926 6.155775 12.279145 3.145715 34 H 3.253735 5.037951 1.905804 8.155853 4.394677 35 H 5.082964 6.123448 3.320573 10.941008 6.138306 36 H 6.899156 8.925826 3.349426 7.712844 8.199222 37 H 6.919573 9.124949 4.072016 5.633692 8.124321 38 H 8.103893 10.335503 5.833610 3.490935 9.145840 39 H 6.619775 8.676892 4.888211 3.492329 7.480820 40 H 5.115405 7.205895 2.520781 5.645355 6.206925 41 H 4.181879 4.544966 4.920266 10.692398 4.576210 42 H 7.113257 6.226652 8.275345 14.906664 7.112537 43 H 6.704502 6.077640 7.445159 14.691757 6.963772 44 H 3.259603 3.955543 4.080056 10.965151 4.116279 45 H 2.520743 4.186081 2.760403 9.208925 3.749354 46 H 5.634843 6.959452 2.985552 9.629291 6.662825 47 H 6.634148 7.914832 3.468626 10.540052 7.738669 48 H 6.076893 6.932245 4.175801 11.318451 6.976676 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379861 1.552341 0.000000 14 C 4.787472 2.541637 1.563887 0.000000 15 C 5.883200 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965563 2.518998 1.503243 2.479218 17 C 7.206960 4.782686 4.811616 3.912248 4.669269 18 C 6.669426 4.379718 4.263870 3.667461 4.342953 19 C 10.374502 8.959071 8.918724 8.913583 9.256457 20 C 7.386166 5.359537 5.275982 4.929739 5.473937 21 C 8.379364 6.405321 6.522805 6.142204 6.763195 22 C 9.258842 7.483787 7.588388 7.339763 7.878746 23 C 9.256727 7.670921 7.619975 7.537285 7.927644 24 C 8.367867 6.824745 6.587834 6.593388 6.867900 25 C 7.390232 5.626462 5.332684 5.231830 5.558169 26 C 3.299749 2.514497 1.523586 2.534748 2.994842 27 C 3.724052 3.582629 2.532698 3.619725 3.661318 28 C 4.385393 4.722796 3.806959 4.766751 4.653910 29 C 4.687417 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420315 4.634201 31 C 3.660611 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211540 6.628246 7.627537 33 H 1.081162 2.855913 3.585509 4.860580 5.904348 34 H 4.397166 2.661772 1.921872 2.470082 3.062072 35 H 4.899174 2.735814 2.167488 1.093491 2.153882 36 H 8.125460 5.740514 5.870901 4.948538 5.668865 37 H 8.625097 6.561772 6.816798 6.309114 7.040330 38 H 10.098501 8.346786 8.551237 8.271029 8.857026 39 H 8.615034 7.279944 6.928058 7.069140 7.210617 40 H 6.837173 5.136407 4.614053 4.607231 4.787248 41 H 4.018580 3.823988 2.724626 3.859936 3.813268 42 H 5.519597 6.129948 5.434746 6.172661 6.057186 43 H 4.996907 5.073693 4.697673 5.095519 5.347372 44 H 2.718988 1.091202 2.188457 2.810166 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175759 46 H 6.068714 4.220177 2.783011 2.168403 1.092503 47 H 6.834477 4.707050 3.511151 2.170146 1.092913 48 H 5.862981 4.236863 2.827205 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227268 0.000000 21 C 4.719455 3.025728 2.501354 3.715882 1.402402 22 C 5.975349 4.403169 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798542 24 C 5.541137 4.942205 3.762445 2.451167 2.423812 25 C 4.158061 3.762392 2.485251 3.716587 1.401812 26 C 3.860724 6.240623 5.749204 10.281013 6.755766 27 C 4.868255 7.229968 6.544737 10.512121 7.359887 28 C 6.122596 8.522756 7.897412 11.846385 8.739471 29 C 6.573671 8.983921 8.545612 12.897761 9.538753 30 C 5.869174 8.214645 7.958922 12.719559 9.088154 31 C 4.527891 6.852968 6.606898 11.479947 7.760430 32 H 6.768172 7.946691 7.060863 8.904248 7.157152 33 H 5.721262 7.616363 7.214058 11.287733 8.079081 34 H 2.423307 4.170787 3.155572 7.093345 3.768567 35 H 2.118880 4.261865 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825931 2.737570 2.728297 4.581538 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183340 5.881610 4.632052 2.674488 3.407301 40 H 3.779802 4.033570 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050815 9.622183 13.915193 10.609143 43 H 6.515045 8.776700 8.662093 13.614897 9.866100 44 H 3.376754 5.133185 5.001421 9.872513 6.121798 45 H 2.554185 3.920947 3.532039 8.118880 4.475621 46 H 2.763855 4.791718 4.182507 8.565521 5.078144 47 H 2.689340 4.480400 4.393034 9.430213 5.579037 48 H 3.434342 5.703699 5.399226 10.233800 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029954 9.070139 9.021930 7.912602 6.702605 27 C 8.693252 9.599839 9.351821 8.128885 7.044999 28 C 10.076012 10.982743 10.710324 9.465558 8.406269 29 C 10.839022 11.845402 11.699222 10.509108 9.368469 30 C 10.323036 11.429440 11.446177 10.350734 9.120980 31 C 8.969687 10.100002 10.178244 9.135224 7.873600 32 H 7.940265 8.389071 8.111471 7.339882 6.831507 33 H 9.098681 10.063271 10.119542 9.214588 8.156774 34 H 5.100998 5.995338 5.840101 4.722216 3.528056 35 H 6.800791 8.069976 8.397423 7.540838 6.166309 36 H 2.928296 4.248917 5.272146 5.287059 4.290786 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244079 9.036012 8.656746 7.381741 6.399181 42 H 11.916310 12.911639 12.736541 11.525850 10.407210 43 H 11.054631 12.213237 12.312929 11.263334 10.000942 44 H 7.088597 8.245691 8.555075 7.776973 6.541128 45 H 5.419239 6.517925 6.812271 6.091312 4.901690 46 H 6.433235 7.420231 7.299537 6.144478 4.914632 47 H 6.774079 7.930431 8.086463 7.124105 5.812652 48 H 7.825990 8.928259 8.927679 7.816088 6.534620 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616943 5.600274 6.417935 7.181047 7.194796 33 H 3.148167 3.671660 4.080262 4.070606 3.593800 34 H 3.193330 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294816 8.306223 9.593912 10.024530 9.210572 37 H 8.335415 9.139954 10.509751 11.159145 10.518704 38 H 10.049550 10.624821 12.009938 12.843220 12.381151 39 H 8.134087 8.165260 9.447532 10.583544 10.567234 40 H 5.881374 6.107153 7.445958 8.457219 8.301748 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991346 4.929890 4.986182 4.051229 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732498 5.438042 5.221054 47 H 4.004022 4.723063 5.635193 5.956285 5.402155 48 H 2.662843 3.187460 3.923780 4.232160 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462096 0.000000 33 H 3.094461 4.161893 0.000000 34 H 4.431156 5.026043 4.972639 0.000000 35 H 2.829463 7.117590 4.766392 3.474562 0.000000 36 H 7.850879 8.751913 8.539367 5.213389 5.205145 37 H 9.141928 8.403427 9.278320 5.631045 6.814874 38 H 11.035646 9.149310 10.906046 7.019970 8.938914 39 H 9.429234 7.386089 9.487713 5.010189 8.078589 40 H 7.113790 6.459527 7.565950 2.740085 5.624291 41 H 3.368894 5.262445 4.235602 3.170677 4.520368 42 H 3.389605 7.960961 4.837579 6.929719 6.060490 43 H 2.135754 7.984197 4.096516 6.552614 4.572660 44 H 2.806492 5.154003 2.676834 3.641807 2.556949 45 H 4.104422 4.599072 3.786381 2.555046 3.024816 46 H 4.246078 7.405853 6.245137 2.639472 3.062180 47 H 4.424373 8.587221 6.821989 3.870944 2.512266 48 H 3.062525 7.870421 5.725298 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707947 2.456664 0.000000 39 H 6.301632 4.959095 4.305496 0.000000 40 H 4.763450 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801640 10.082762 7.316182 5.416197 42 H 11.087534 12.242274 13.914762 11.558764 9.475800 43 H 9.723458 11.167110 13.133721 11.532049 9.223440 44 H 6.023849 7.103624 9.055021 8.290368 6.096588 45 H 4.826089 5.525844 7.338608 6.660673 4.587183 46 H 5.803124 6.868285 8.444918 6.372293 4.036949 47 H 5.371105 6.958247 8.858606 7.544079 5.157594 48 H 6.700432 8.105738 9.917370 8.081569 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986162 4.529483 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393205 6.056331 4.762126 4.404013 47 H 4.891512 6.870248 5.982050 4.903851 4.822666 48 H 3.550617 5.129055 4.541986 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593453347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000001 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1437 982. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3142 761. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000011 0.000000582 0.000000208 2 9 0.000000310 0.000001063 0.000000643 3 9 -0.000000331 0.000000490 -0.000000042 4 8 -0.000000102 -0.000000019 -0.000000083 5 7 0.000000607 -0.000000060 0.000000446 6 7 0.000000654 -0.000000533 0.000000287 7 7 0.000000925 -0.000000431 0.000000535 8 7 -0.000000225 -0.000000011 -0.000000136 9 7 -0.000000490 -0.000002020 -0.000001155 10 6 0.000000833 -0.000000684 0.000000327 11 6 0.000000862 -0.000000113 0.000000501 12 6 0.000000455 0.000000133 0.000000369 13 6 0.000000011 0.000000329 0.000000137 14 6 -0.000000138 0.000000617 0.000000134 15 6 -0.000000562 0.000000774 -0.000000095 16 6 -0.000000115 0.000000381 0.000000043 17 6 -0.000000023 0.000000216 0.000000060 18 6 -0.000000146 -0.000000154 -0.000000152 19 6 -0.000000219 -0.000001822 -0.000000791 20 6 -0.000000206 -0.000000515 -0.000000354 21 6 -0.000000117 -0.000000775 -0.000000396 22 6 -0.000000260 -0.000001040 -0.000000520 23 6 -0.000000378 -0.000001292 -0.000000811 24 6 -0.000000449 -0.000001132 -0.000000869 25 6 -0.000000399 -0.000000658 -0.000000549 26 6 0.000000023 0.000000560 0.000000233 27 6 -0.000000144 0.000000416 0.000000049 28 6 -0.000000165 0.000000626 0.000000122 29 6 -0.000000031 0.000000981 0.000000361 30 6 0.000000137 0.000001124 0.000000526 31 6 0.000000146 0.000000932 0.000000477 32 1 0.000000886 -0.000001026 0.000000250 33 1 0.000000831 0.000000241 0.000000700 34 1 -0.000000150 -0.000000096 -0.000000161 35 1 -0.000000001 0.000000900 0.000000343 36 1 -0.000000021 0.000000156 0.000000037 37 1 0.000000053 -0.000000575 -0.000000180 38 1 -0.000000053 -0.000001260 -0.000000513 39 1 -0.000000567 -0.000001307 -0.000000922 40 1 -0.000000473 -0.000000614 -0.000000572 41 1 -0.000000251 0.000000147 -0.000000130 42 1 -0.000000051 0.000001138 0.000000410 43 1 0.000000248 0.000001399 0.000000721 44 1 0.000000586 0.000000452 0.000000599 45 1 0.000000459 -0.000000019 0.000000350 46 1 -0.000000690 0.000000541 -0.000000297 47 1 -0.000000681 0.000000980 -0.000000107 48 1 -0.000000577 0.000000980 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000025 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= -1.27D-11 DEPred=-1.22D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00292 0.00323 0.00409 0.00587 Eigenvalues --- 0.00803 0.00963 0.01149 0.01409 0.01637 Eigenvalues --- 0.01807 0.01924 0.02047 0.02079 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02251 0.02262 0.02275 0.02297 0.02423 Eigenvalues --- 0.02498 0.02521 0.03262 0.04659 0.04691 Eigenvalues --- 0.04957 0.05150 0.05482 0.05556 0.05597 Eigenvalues --- 0.05822 0.05988 0.06755 0.06919 0.07355 Eigenvalues --- 0.07456 0.08572 0.08615 0.09845 0.12775 Eigenvalues --- 0.15134 0.15584 0.15777 0.15855 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16085 0.16188 0.16868 0.18407 Eigenvalues --- 0.19046 0.19422 0.20940 0.22029 0.22193 Eigenvalues --- 0.22442 0.22971 0.23276 0.23427 0.24000 Eigenvalues --- 0.24337 0.24604 0.24795 0.24949 0.25017 Eigenvalues --- 0.25130 0.25286 0.25816 0.26159 0.27054 Eigenvalues --- 0.27807 0.29563 0.29826 0.30767 0.31526 Eigenvalues --- 0.32918 0.33718 0.34455 0.34508 0.34553 Eigenvalues --- 0.34647 0.34691 0.34821 0.35337 0.35419 Eigenvalues --- 0.35427 0.35463 0.35491 0.35498 0.35665 Eigenvalues --- 0.35818 0.35966 0.36055 0.36644 0.37042 Eigenvalues --- 0.40280 0.40438 0.41097 0.42208 0.42448 Eigenvalues --- 0.43011 0.44549 0.45512 0.46015 0.46748 Eigenvalues --- 0.46879 0.46962 0.47586 0.47785 0.48077 Eigenvalues --- 0.48329 0.49106 0.49401 0.51211 0.51780 Eigenvalues --- 0.52581 0.54032 0.54385 0.56538 0.59619 Eigenvalues --- 0.63427 0.68224 1.26550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-8.44199295D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77539316D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.855416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976641 6.695427 2 9 0 -1.994692 10.815152 2.800196 3 9 0 2.387081 9.360047 -0.035985 4 8 0 1.081034 8.426383 4.479692 5 7 0 1.111796 11.204136 5.090490 6 7 0 2.122528 10.931650 5.940632 7 7 0 2.691097 12.623265 4.552744 8 7 0 -0.489727 7.380862 6.490458 9 7 0 3.765534 4.212339 11.970355 10 6 0 3.042667 11.807434 5.578801 11 6 0 1.467791 12.209658 4.271996 12 6 0 -0.110354 10.433936 5.116215 13 6 0 -0.055248 9.193684 4.184281 14 6 0 -1.352903 8.342862 4.379060 15 6 0 -1.366156 7.118961 3.456170 16 6 0 -1.476038 7.894210 5.808496 17 6 0 -2.183960 7.277367 8.050537 18 6 0 -0.864694 7.031789 7.769194 19 6 0 2.980424 4.692408 11.260079 20 6 0 0.122873 6.437169 8.679379 21 6 0 -0.115376 6.360289 10.059255 22 6 0 0.815474 5.786639 10.908686 23 6 0 2.015173 5.282108 10.387264 24 6 0 2.268679 5.360122 9.011569 25 6 0 1.328044 5.933136 8.170862 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185425 9.289387 1.978351 28 6 0 1.299992 9.719851 0.665844 29 6 0 0.336211 10.505667 0.054436 30 6 0 -0.782281 10.869038 0.796879 31 6 0 -0.894950 10.438594 2.108463 32 1 0 4.000096 11.862402 6.079620 33 1 0 0.813055 12.606181 3.508450 34 1 0 0.897911 7.979766 5.329481 35 1 0 -2.211507 8.977335 4.142490 36 1 0 -2.733954 7.070022 8.957335 37 1 0 -1.029256 6.766978 10.479618 38 1 0 0.623759 5.734133 11.974933 39 1 0 3.197054 4.969473 8.608816 40 1 0 1.518889 5.987232 7.104929 41 1 0 1.958331 8.675358 2.423479 42 1 0 0.459793 10.823364 -0.974724 43 1 0 -1.569054 11.481926 0.371084 44 1 0 -0.941555 11.084406 4.839241 45 1 0 -0.251315 10.109641 6.148735 46 1 0 -0.485282 6.498878 3.638163 47 1 0 -2.260630 6.517194 3.635757 48 1 0 -1.365678 7.427306 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916347 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634433 4.241110 4.792580 0.000000 5 N 5.441380 3.879049 5.595334 2.844280 0.000000 6 N 5.931230 5.179518 6.185456 3.081463 1.348543 7 N 7.626782 5.319521 5.638922 4.495715 2.190271 8 N 2.553702 5.260922 7.401868 2.757460 4.375181 9 N 9.342805 12.683421 13.135876 9.004152 10.161698 10 C 7.211637 5.837830 6.159977 4.060486 2.081029 11 C 6.590639 4.012434 5.246339 3.808659 1.344522 12 C 4.083904 3.009984 5.825426 2.419677 1.444825 13 C 4.031216 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712554 3.806204 5.595034 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930451 4.262397 17 C 1.713046 6.333864 9.519654 4.973064 5.919747 18 C 2.540638 6.346784 8.770156 4.068362 5.337644 19 C 8.183164 11.567601 12.236829 7.970188 9.162871 20 C 3.979676 7.629915 9.467176 4.744725 6.048311 21 C 4.695248 8.721902 10.824727 6.068910 7.046803 22 C 6.069246 9.946385 11.620026 6.954907 7.955406 23 C 6.759228 10.210641 11.198751 6.757106 7.996394 24 C 6.292590 9.301335 9.893010 5.599140 7.132022 25 C 4.977813 7.982400 8.956429 4.461169 6.108919 26 C 5.260876 2.372472 3.623992 2.357430 3.010317 27 C 6.418400 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033167 4.670762 29 C 7.835389 3.614981 2.350891 4.945814 5.143076 30 C 6.922488 2.342247 3.607710 4.796000 4.704775 31 C 5.602180 1.352672 4.066159 3.684594 3.674993 32 H 7.998984 6.912947 6.801781 4.784027 3.123134 33 H 6.771947 3.404828 5.057466 4.299516 2.134907 34 H 4.096819 4.775338 5.736813 0.977314 3.240282 35 H 2.843563 2.286118 6.225202 3.355306 4.111166 36 H 2.447719 7.244506 10.599482 6.036815 6.843477 37 H 4.419106 8.734604 11.356640 6.573132 7.301724 38 H 6.765909 10.809664 12.669598 7.977214 8.806513 39 H 7.118194 9.739931 9.729634 5.785969 7.456403 40 H 4.921999 7.361031 7.944954 3.610130 5.607118 41 H 6.555292 4.510767 2.588742 2.249367 3.771510 42 H 8.869088 4.502731 2.595567 5.990168 6.112031 43 H 7.364208 2.554670 4.507669 5.765411 5.434788 44 H 4.146791 2.310692 6.149883 3.359350 2.072128 45 H 3.494260 3.840550 6.765633 2.719231 2.043495 46 H 4.204414 4.648734 5.471391 2.622365 5.176811 47 H 3.462221 4.386493 6.569986 3.940044 5.954572 48 H 4.608844 3.468012 4.877593 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442328 6.430798 0.000000 9 N 9.176392 11.265835 7.627323 0.000000 10 C 1.320824 1.357194 5.736154 9.952887 0.000000 11 C 2.201438 1.321502 5.663102 11.335849 2.085608 12 C 2.431695 3.599831 3.369530 10.035438 3.470162 13 C 3.293631 4.409104 2.965391 10.001756 4.286427 14 C 4.606402 5.891175 2.475585 10.044271 5.723956 15 C 5.734114 6.925398 3.169168 10.357318 6.776804 16 C 4.710963 6.426965 1.304380 8.888125 5.982038 17 C 6.029206 8.036129 2.305425 7.756020 7.344973 18 C 5.241760 7.365718 1.377540 6.858430 6.547677 19 C 8.243825 10.390888 6.482207 1.162479 9.105185 20 C 5.630250 7.867189 2.461140 5.389747 6.854088 21 C 6.547413 8.799024 3.730686 4.829851 7.727813 22 C 7.270563 9.521313 4.875021 3.508336 8.343742 23 C 7.190367 9.401653 5.085704 2.591206 8.170491 24 C 6.363485 8.533041 4.248316 3.508902 7.345119 25 C 5.530847 7.726999 2.867744 4.831009 6.645757 26 C 4.018069 4.363506 4.421554 11.335316 4.647517 27 C 4.390314 4.473174 5.177616 11.501023 4.770026 28 C 5.474341 5.047076 6.526875 12.814194 5.615343 29 C 6.166011 5.501316 7.202011 13.905228 6.287934 30 C 5.907624 5.408158 6.683547 13.778274 6.194965 31 C 4.902427 4.858706 5.358714 12.559589 5.424187 32 H 2.100209 2.150289 6.357004 9.658118 1.081901 33 H 3.230214 2.148926 6.155776 12.279152 3.145715 34 H 3.253738 5.037947 1.905805 8.155855 4.394676 35 H 5.082963 6.123449 3.320573 10.941009 6.138306 36 H 6.899136 8.925811 3.349426 7.712846 8.199202 37 H 6.919583 9.124963 4.072019 5.633692 8.124331 38 H 8.103905 10.335517 5.833612 3.490935 9.145852 39 H 6.619771 8.676879 4.888209 3.492330 7.480811 40 H 5.115392 7.205876 2.520776 5.645355 6.206908 41 H 4.181887 4.544962 4.920267 10.692398 4.576215 42 H 7.113267 6.226657 8.275346 14.906665 7.112548 43 H 6.704509 6.077649 7.445160 14.691760 6.963781 44 H 3.259601 3.955544 4.080062 10.965163 4.116279 45 H 2.520741 4.186081 2.760408 9.208937 3.749353 46 H 5.634847 6.959451 2.985549 9.629285 6.662828 47 H 6.634149 7.914831 3.468622 10.540045 7.738670 48 H 6.076898 6.932247 4.175799 11.318447 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379858 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965562 2.518997 1.503243 2.479218 17 C 7.206952 4.782679 4.811613 3.912248 4.669273 18 C 6.669423 4.379718 4.263870 3.667461 4.342952 19 C 10.374508 8.959080 8.918728 8.913583 9.256452 20 C 7.386167 5.359541 5.275984 4.929739 5.473935 21 C 8.379374 6.405332 6.522811 6.142206 6.763192 22 C 9.258852 7.483799 7.588394 7.339765 7.878742 23 C 9.256731 7.670929 7.619978 7.537285 7.927640 24 C 8.367862 6.824747 6.587833 6.593386 6.867896 25 C 7.390224 5.626461 5.332682 5.231828 5.558167 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724046 3.582628 2.532698 3.619726 3.661320 28 C 4.385388 4.722796 3.806958 4.766752 4.653912 29 C 4.687416 5.081946 4.350881 5.121835 5.093096 30 C 4.351611 4.392888 3.848361 4.420316 4.634201 31 C 3.660613 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211543 6.628247 7.627541 33 H 1.081162 2.855913 3.585504 4.860578 5.904344 34 H 4.397161 2.661773 1.921872 2.470082 3.062071 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125449 5.740505 5.870898 4.948538 5.668869 37 H 8.625113 6.561788 6.816807 6.309118 7.040328 38 H 10.098517 8.346801 8.551245 8.271031 8.857022 39 H 8.615024 7.279943 6.928054 7.069137 7.210613 40 H 6.837156 5.136398 4.614046 4.607227 4.787247 41 H 4.018572 3.823988 2.724626 3.859937 3.813271 42 H 5.519596 6.129948 5.434746 6.172662 6.057187 43 H 4.996912 5.073693 4.697673 5.095519 5.347372 44 H 2.718990 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732536 4.175757 46 H 6.068711 4.220177 2.783012 2.168403 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715883 1.402402 22 C 5.975351 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485251 3.716588 1.401812 26 C 3.860724 6.240622 5.749204 10.281016 6.755767 27 C 4.868255 7.229967 6.544738 10.512122 7.359887 28 C 6.122596 8.522755 7.897412 11.846386 8.739471 29 C 6.573672 8.983920 8.545612 12.897763 9.538754 30 C 5.869174 8.214643 7.958922 12.719562 9.088155 31 C 4.527891 6.852966 6.606898 11.479950 7.760432 32 H 6.768168 7.946673 7.060854 8.904252 7.157147 33 H 5.721261 7.616359 7.214058 11.287739 8.079082 34 H 2.423306 4.170785 3.155572 7.093347 3.768568 35 H 2.118879 4.261864 4.330361 9.796776 5.699573 36 H 3.489531 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737567 2.728297 4.581538 2.162645 38 H 6.862946 5.066137 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632052 2.674489 3.407301 40 H 3.779800 4.033573 2.685854 4.591071 2.151789 41 H 4.885020 7.125780 6.264779 9.746490 6.893090 42 H 7.638027 10.050814 9.622183 13.915194 10.609144 43 H 6.515045 8.776698 8.662094 13.614901 9.866101 44 H 3.376756 5.133181 5.001424 9.872524 6.121804 45 H 2.554182 3.920937 3.532038 8.118891 4.475626 46 H 2.763855 4.791722 4.182507 8.565516 5.078142 47 H 2.689340 4.480405 4.393033 9.430206 5.579033 48 H 3.434342 5.703702 5.399226 10.233796 6.521387 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029959 9.070144 9.021932 7.912600 6.702602 27 C 8.693256 9.599843 9.351822 8.128881 7.044995 28 C 10.076016 10.982747 10.710324 9.465554 8.406265 29 C 10.839027 11.845406 11.699223 10.509105 9.368466 30 C 10.323042 11.429446 11.446179 10.350732 9.120977 31 C 8.969693 10.100007 10.178247 9.135223 7.873597 32 H 7.940268 8.389076 8.111472 7.339875 6.831497 33 H 9.098692 10.063282 10.119546 9.214583 8.156766 34 H 5.101002 5.995342 5.840103 4.722214 3.528053 35 H 6.800794 8.069978 8.397423 7.540837 6.166307 36 H 2.928293 4.248915 5.272148 5.287063 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244082 9.036015 8.656746 7.381737 6.399177 42 H 11.916315 12.911643 12.736542 11.525846 10.407206 43 H 11.054637 12.213243 12.312931 11.263332 10.000939 44 H 7.088611 8.245705 8.555084 7.776976 6.541129 45 H 5.419252 6.517938 6.812281 6.091315 4.901691 46 H 6.433231 7.420226 7.299532 6.144474 4.914629 47 H 6.774073 7.930423 8.086456 7.124101 5.812649 48 H 7.825988 8.928256 8.927676 7.816084 6.534617 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616951 5.600284 6.417948 7.181060 7.194807 33 H 3.148159 3.671647 4.080248 4.070596 3.593797 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039805 4.996902 5.053598 4.100530 36 H 7.294813 8.306222 9.593911 10.024529 9.210569 37 H 8.335424 9.139961 10.509758 11.159154 10.518713 38 H 10.049558 10.624827 12.009943 12.843227 12.381159 39 H 8.134082 8.165254 9.447525 10.583538 10.567229 40 H 5.881366 6.107145 7.445950 8.457211 8.301741 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991344 4.929888 4.986179 4.051227 45 H 3.459953 4.486551 5.711444 6.135349 5.431479 46 H 3.321368 3.651462 4.732499 5.438043 5.221054 47 H 4.004023 4.723065 5.635195 5.956287 5.402156 48 H 2.662844 3.187463 3.923783 4.232162 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462104 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026044 4.972633 0.000000 35 H 2.829464 7.117590 4.766394 3.474561 0.000000 36 H 7.850876 8.751890 8.539360 5.213387 5.205144 37 H 9.141938 8.403434 9.278340 5.631051 6.814879 38 H 11.035654 9.149319 10.906063 7.019976 8.938918 39 H 9.429229 7.386080 9.487702 5.010185 8.078586 40 H 7.113783 6.459509 7.565933 2.740076 5.624287 41 H 3.368894 5.262454 4.235586 3.170676 4.520369 42 H 3.389605 7.960975 4.837570 6.929719 6.060491 43 H 2.135754 7.984208 4.096518 6.552614 4.572661 44 H 2.806491 5.154002 2.676838 3.641808 2.556949 45 H 4.104421 4.599070 3.786383 2.555048 3.024812 46 H 4.246077 7.405857 6.245131 2.639472 3.062180 47 H 4.424373 8.587223 6.821987 3.870943 2.512266 48 H 3.062524 7.870428 5.725294 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707944 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763456 4.299950 4.958050 2.472600 0.000000 41 H 8.202799 8.801646 10.082766 7.316175 5.416189 42 H 11.087533 12.242283 13.914768 11.558758 9.475792 43 H 9.723456 11.167120 13.133730 11.532045 9.223433 44 H 6.023842 7.103642 9.055039 8.290367 6.096582 45 H 4.826076 5.525861 7.338625 6.660674 4.587176 46 H 5.803130 6.868282 8.444913 6.372289 4.036948 47 H 5.371112 6.958240 8.858597 7.544076 5.157594 48 H 6.700436 8.105737 9.917367 8.081565 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477584 5.986160 4.529482 0.000000 45 H 4.562591 7.194355 6.082832 1.772392 0.000000 46 H 3.490525 6.393205 6.056330 4.762126 4.404013 47 H 4.891515 6.870250 5.982050 4.903851 4.822663 48 H 3.550621 5.129056 4.541986 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593503749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000017 0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1325. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2855 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000010 0.000000577 0.000000220 2 9 0.000000329 0.000001071 0.000000642 3 9 -0.000000318 0.000000472 -0.000000054 4 8 -0.000000134 0.000000002 -0.000000091 5 7 0.000000640 -0.000000133 0.000000437 6 7 0.000000644 -0.000000533 0.000000267 7 7 0.000000947 -0.000000412 0.000000491 8 7 -0.000000127 0.000000008 -0.000000101 9 7 -0.000000407 -0.000002064 -0.000001079 10 6 0.000000838 -0.000000727 0.000000334 11 6 0.000000779 -0.000000075 0.000000558 12 6 0.000000431 0.000000190 0.000000356 13 6 0.000000095 0.000000335 0.000000177 14 6 -0.000000167 0.000000566 0.000000130 15 6 -0.000000549 0.000000815 -0.000000089 16 6 -0.000000201 0.000000471 0.000000068 17 6 -0.000000069 0.000000160 -0.000000007 18 6 -0.000000156 -0.000000109 -0.000000156 19 6 -0.000000536 -0.000001630 -0.000001091 20 6 -0.000000209 -0.000000534 -0.000000365 21 6 -0.000000087 -0.000000733 -0.000000324 22 6 -0.000000073 -0.000001154 -0.000000549 23 6 -0.000000314 -0.000001325 -0.000000710 24 6 -0.000000440 -0.000001135 -0.000000688 25 6 -0.000000364 -0.000000758 -0.000000564 26 6 0.000000015 0.000000556 0.000000224 27 6 -0.000000150 0.000000418 0.000000055 28 6 -0.000000183 0.000000645 0.000000114 29 6 -0.000000020 0.000000974 0.000000365 30 6 0.000000132 0.000001135 0.000000546 31 6 0.000000144 0.000000914 0.000000454 32 1 0.000000908 -0.000001042 0.000000244 33 1 0.000000840 0.000000237 0.000000714 34 1 -0.000000148 -0.000000126 -0.000000152 35 1 -0.000000004 0.000000880 0.000000331 36 1 -0.000000031 0.000000119 0.000000027 37 1 0.000000046 -0.000000575 -0.000000190 38 1 -0.000000067 -0.000001250 -0.000000557 39 1 -0.000000598 -0.000001277 -0.000000921 40 1 -0.000000477 -0.000000594 -0.000000578 41 1 -0.000000267 0.000000138 -0.000000130 42 1 -0.000000050 0.000001138 0.000000404 43 1 0.000000249 0.000001406 0.000000722 44 1 0.000000577 0.000000419 0.000000620 45 1 0.000000477 0.000000044 0.000000334 46 1 -0.000000677 0.000000536 -0.000000286 47 1 -0.000000679 0.000000978 -0.000000113 48 1 -0.000000575 0.000000980 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000597 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 0.000000024 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= -3.50D-11 DEPred=-2.86D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00292 0.00323 0.00411 0.00598 Eigenvalues --- 0.00808 0.00958 0.01147 0.01411 0.01637 Eigenvalues --- 0.01807 0.01925 0.02048 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02180 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02275 0.02297 0.02420 Eigenvalues --- 0.02497 0.02522 0.03258 0.04655 0.04692 Eigenvalues --- 0.04946 0.05152 0.05480 0.05557 0.05596 Eigenvalues --- 0.05821 0.05981 0.06754 0.06912 0.07351 Eigenvalues --- 0.07458 0.08574 0.08618 0.09843 0.12776 Eigenvalues --- 0.15158 0.15579 0.15776 0.15851 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16017 0.16085 0.16187 0.16885 0.18391 Eigenvalues --- 0.19043 0.19417 0.20921 0.22028 0.22137 Eigenvalues --- 0.22405 0.22967 0.23277 0.23421 0.24004 Eigenvalues --- 0.24329 0.24594 0.24796 0.24951 0.25018 Eigenvalues --- 0.25130 0.25283 0.25816 0.26144 0.27066 Eigenvalues --- 0.27810 0.29563 0.29830 0.30771 0.31525 Eigenvalues --- 0.32926 0.33721 0.34454 0.34507 0.34551 Eigenvalues --- 0.34646 0.34688 0.34820 0.35337 0.35419 Eigenvalues --- 0.35426 0.35465 0.35491 0.35498 0.35665 Eigenvalues --- 0.35820 0.35966 0.36054 0.36649 0.37046 Eigenvalues --- 0.40265 0.40441 0.41070 0.42206 0.42450 Eigenvalues --- 0.43007 0.44540 0.45511 0.46017 0.46748 Eigenvalues --- 0.46866 0.46963 0.47592 0.47786 0.48077 Eigenvalues --- 0.48328 0.49110 0.49400 0.51177 0.51775 Eigenvalues --- 0.52568 0.54031 0.54381 0.56545 0.59624 Eigenvalues --- 0.63422 0.68228 1.26535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.03206059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76289992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 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0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.807080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976618 6.695418 2 9 0 -1.994688 10.815162 2.800204 3 9 0 2.387072 9.360045 -0.035990 4 8 0 1.081032 8.426377 4.479688 5 7 0 1.111803 11.204127 5.090493 6 7 0 2.122537 10.931634 5.940630 7 7 0 2.691108 12.623250 4.552744 8 7 0 -0.489728 7.380863 6.490457 9 7 0 3.765542 4.212371 11.970365 10 6 0 3.042679 11.807414 5.578798 11 6 0 1.467799 12.209649 4.272000 12 6 0 -0.110349 10.433931 5.116219 13 6 0 -0.055249 9.193681 4.184281 14 6 0 -1.352905 8.342863 4.379058 15 6 0 -1.366163 7.118965 3.456164 16 6 0 -1.476041 7.894206 5.808493 17 6 0 -2.183968 7.277345 8.050528 18 6 0 -0.864698 7.031781 7.769190 19 6 0 2.980429 4.692433 11.260086 20 6 0 0.122871 6.437169 8.679378 21 6 0 -0.115383 6.360284 10.059253 22 6 0 0.815470 5.786642 10.908686 23 6 0 2.015176 5.282125 10.387268 24 6 0 2.268686 5.360143 9.011575 25 6 0 1.328049 5.933148 8.170865 26 6 0 0.069021 9.646632 2.734899 27 6 0 1.185420 9.289385 1.978349 28 6 0 1.299987 9.719852 0.665842 29 6 0 0.336208 10.505675 0.054439 30 6 0 -0.782281 10.869049 0.796886 31 6 0 -0.894950 10.438601 2.108468 32 1 0 4.000110 11.862376 6.079613 33 1 0 0.813062 12.606178 3.508458 34 1 0 0.897910 7.979761 5.329478 35 1 0 -2.211508 8.977339 4.142492 36 1 0 -2.733964 7.069991 8.957322 37 1 0 -1.029268 6.766964 10.479613 38 1 0 0.623751 5.734134 11.974933 39 1 0 3.197067 4.969503 8.608825 40 1 0 1.518897 5.987247 7.104932 41 1 0 1.958323 8.675351 2.423473 42 1 0 0.459789 10.823374 -0.974721 43 1 0 -1.569052 11.481942 0.371094 44 1 0 -0.941550 11.084404 4.839250 45 1 0 -0.251309 10.109634 6.148738 46 1 0 -0.485290 6.498879 3.638154 47 1 0 -2.260638 6.517199 3.635751 48 1 0 -1.365686 7.427314 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879047 5.595336 2.844280 0.000000 6 N 5.931247 5.179515 6.185456 3.081461 1.348543 7 N 7.626799 5.319517 5.638920 4.495712 2.190271 8 N 2.553702 5.260920 7.401868 2.757459 4.375174 9 N 9.342804 12.683412 13.135878 9.004148 10.161674 10 C 7.211654 5.837827 6.159975 4.060483 2.081029 11 C 6.590654 4.012430 5.246340 3.808658 1.344522 12 C 4.083919 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874925 2.437447 3.842884 15 C 3.712545 3.806206 5.595029 2.957311 5.049742 16 C 1.734623 4.225019 7.157535 2.930452 4.262399 17 C 1.713046 6.333868 9.519654 4.973067 5.919758 18 C 2.540638 6.346784 8.770156 4.068363 5.337644 19 C 8.183164 11.567593 12.236830 7.970185 9.162849 20 C 3.979676 7.629912 9.467177 4.744725 6.048303 21 C 4.695248 8.721898 10.824729 6.068912 7.046799 22 C 6.069246 9.946380 11.620029 6.954907 7.955396 23 C 6.759228 10.210635 11.198752 6.757104 7.996376 24 C 6.292591 9.301329 9.893011 5.599135 7.132000 25 C 4.977814 7.982396 8.956429 4.461165 6.108901 26 C 5.260880 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670763 29 C 7.835391 3.614981 2.350891 4.945814 5.143076 30 C 6.922492 2.342247 3.607710 4.796000 4.704774 31 C 5.602185 1.352672 4.066159 3.684594 3.674991 32 H 7.999002 6.912943 6.801776 4.784023 3.123134 33 H 6.771961 3.404824 5.057470 4.299516 2.134907 34 H 4.096823 4.775338 5.736814 0.977314 3.240279 35 H 2.843564 2.286119 6.225200 3.355306 4.111166 36 H 2.447719 7.244511 10.599482 6.036819 6.843491 37 H 4.419105 8.734601 11.356643 6.573135 7.301727 38 H 6.765908 10.809659 12.669601 7.977216 8.806505 39 H 7.118194 9.739924 9.729633 5.785961 7.456374 40 H 4.922001 7.361028 7.944952 3.610122 5.607096 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112030 43 H 7.364213 2.554670 4.507669 5.765411 5.434785 44 H 4.146805 2.310692 6.149886 3.359350 2.072128 45 H 3.494279 3.840550 6.765634 2.719230 2.043495 46 H 4.204405 4.648735 5.471386 2.622363 5.176809 47 H 3.462207 4.386497 6.569982 3.940044 5.954572 48 H 4.608836 3.468014 4.877589 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442321 6.430791 0.000000 9 N 9.176364 11.265806 7.627323 0.000000 10 C 1.320824 1.357194 5.736147 9.952856 0.000000 11 C 2.201438 1.321502 5.663095 11.335824 2.085608 12 C 2.431695 3.599831 3.369523 10.035420 3.470162 13 C 3.293629 4.409102 2.965389 10.001749 4.286425 14 C 4.606402 5.891173 2.475586 10.044272 5.723955 15 C 5.734112 6.925395 3.169174 10.357330 6.776801 16 C 4.710965 6.426966 1.304381 8.888125 5.982040 17 C 6.029219 8.036141 2.305425 7.756020 7.344986 18 C 5.241760 7.365718 1.377540 6.858430 6.547678 19 C 8.243799 10.390861 6.482207 1.162479 9.105156 20 C 5.630241 7.867181 2.461140 5.389747 6.854080 21 C 6.547410 8.799021 3.730686 4.829850 7.727811 22 C 7.270553 9.521303 4.875021 3.508335 8.343732 23 C 7.190346 9.401631 5.085704 2.591206 8.170468 24 C 6.363456 8.533014 4.248317 3.508902 7.345089 25 C 5.530824 7.726978 2.867745 4.831009 6.645733 26 C 4.018068 4.363502 4.421552 11.335311 4.647514 27 C 4.390312 4.473171 5.177615 11.501021 4.770023 28 C 5.474340 5.047073 6.526874 12.814193 5.615339 29 C 6.166009 5.501312 7.202010 13.905225 6.287930 30 C 5.907621 5.408154 6.683546 13.778269 6.194961 31 C 4.902425 4.858702 5.358712 12.559583 5.424183 32 H 2.100209 2.150289 6.356996 9.658082 1.081901 33 H 3.230214 2.148926 6.155770 12.279129 3.145715 34 H 3.253732 5.037943 1.905805 8.155852 4.394671 35 H 5.082963 6.123448 3.320573 10.941007 6.138305 36 H 6.899153 8.925828 3.349426 7.712845 8.199220 37 H 6.919589 9.124968 4.072019 5.633692 8.124338 38 H 8.103899 10.335510 5.833612 3.490935 9.145846 39 H 6.619734 8.676844 4.888210 3.492330 7.480770 40 H 5.115363 7.205849 2.520778 5.645355 6.206878 41 H 4.181887 4.544961 4.920266 10.692398 4.576213 42 H 7.113264 6.226653 8.275346 14.906663 7.112543 43 H 6.704506 6.077643 7.445159 14.691754 6.963776 44 H 3.259602 3.955545 4.080055 10.965143 4.116280 45 H 2.520741 4.186082 2.760399 9.208916 3.749353 46 H 5.634845 6.959446 2.985557 9.629301 6.662823 47 H 6.634148 7.914829 3.468629 10.540060 7.738668 48 H 6.076896 6.932244 4.175804 11.318459 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379857 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883197 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206962 4.782688 4.811617 3.912248 4.669269 18 C 6.669423 4.379717 4.263870 3.667461 4.342954 19 C 10.374485 8.959064 8.918722 8.913584 9.256463 20 C 7.386159 5.359534 5.275981 4.929740 5.473940 21 C 8.379370 6.405327 6.522810 6.142206 6.763196 22 C 9.258842 7.483790 7.588391 7.339765 7.878749 23 C 9.256713 7.670915 7.619973 7.537286 7.927650 24 C 8.367839 6.824730 6.587827 6.593387 6.867909 25 C 7.390206 5.626446 5.332677 5.231829 5.558178 26 C 3.299745 2.514497 1.523586 2.534748 2.994842 27 C 3.724046 3.582629 2.532698 3.619725 3.661317 28 C 4.385388 4.722797 3.806959 4.766750 4.653909 29 C 4.687414 5.081946 4.350881 5.121835 5.093094 30 C 4.351608 4.392888 3.848361 4.420316 4.634201 31 C 3.660610 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211540 6.628245 7.627537 33 H 1.081162 2.855913 3.585504 4.860578 5.904343 34 H 4.397157 2.661770 1.921872 2.470083 3.062074 35 H 4.899174 2.735814 2.167488 1.093491 2.153882 36 H 8.125463 5.740516 5.870902 4.948538 5.668863 37 H 8.625116 6.561787 6.816808 6.309117 7.040329 38 H 10.098510 8.346793 8.551243 8.271031 8.857027 39 H 8.614995 7.279922 6.928046 7.069139 7.210628 40 H 6.837134 5.136382 4.614039 4.607230 4.787261 41 H 4.018574 3.823989 2.724626 3.859935 3.813266 42 H 5.519595 6.129949 5.434746 6.172661 6.057185 43 H 4.996908 5.073692 4.697673 5.095519 5.347373 44 H 2.718991 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068708 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707050 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158061 3.762394 2.485252 3.716588 1.401812 26 C 3.860725 6.240624 5.749204 10.281011 6.755766 27 C 4.868255 7.229968 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739471 29 C 6.573672 8.983922 8.545612 12.897760 9.538754 30 C 5.869175 8.214646 7.958922 12.719558 9.088154 31 C 4.527891 6.852969 6.606898 11.479945 7.760430 32 H 6.768169 7.946687 7.060855 8.904220 7.157139 33 H 5.721262 7.616368 7.214057 11.287718 8.079075 34 H 2.423308 4.170788 3.155573 7.093344 3.768568 35 H 2.118879 4.261864 4.330361 9.796774 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825934 2.737567 2.728297 4.581538 2.162645 38 H 6.862945 5.066137 4.646251 2.673963 3.406732 39 H 6.183339 5.881613 4.632053 2.674488 3.407301 40 H 3.779802 4.033574 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050815 9.622183 13.915192 10.609143 43 H 6.515045 8.776701 8.662094 13.614895 9.866100 44 H 3.376756 5.133188 5.001421 9.872505 6.121795 45 H 2.554184 3.920948 3.532037 8.118871 4.475617 46 H 2.763856 4.791719 4.182510 8.565531 5.078150 47 H 2.689340 4.480397 4.393035 9.430220 5.579040 48 H 3.434342 5.703698 5.399228 10.233807 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029959 9.070143 9.021928 7.912596 6.702599 27 C 8.693258 9.599843 9.351821 8.128879 7.044993 28 C 10.076017 10.982748 10.710324 9.465553 8.406264 29 C 10.839027 11.845406 11.699221 10.509104 9.368464 30 C 10.323040 11.429443 11.446176 10.350728 9.120975 31 C 8.969692 10.100004 10.178242 9.135218 7.873594 32 H 7.940266 8.389066 8.111447 7.339841 6.831471 33 H 9.098687 10.063272 10.119529 9.214563 8.156751 34 H 5.101003 5.995342 5.840100 4.722210 3.528048 35 H 6.800792 8.069977 8.397422 7.540837 6.166308 36 H 2.928293 4.248915 5.272147 5.287063 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244084 9.036017 8.656746 7.381736 6.399175 42 H 11.916315 12.911643 12.736541 11.525845 10.407205 43 H 11.054635 12.213240 12.312927 11.263329 10.000937 44 H 7.088603 8.245693 8.555068 7.776959 6.541115 45 H 5.419245 6.517927 6.812264 6.091295 4.901673 46 H 6.433238 7.420236 7.299546 6.144490 4.914644 47 H 6.774077 7.930431 8.086469 7.124117 5.812663 48 H 7.825992 8.928263 8.927686 7.816097 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616947 5.600280 6.417943 7.181055 7.194802 33 H 3.148159 3.671648 4.080250 4.070596 3.593795 34 H 3.193330 3.609410 4.993904 5.875525 5.631645 35 H 2.762260 4.039803 4.996901 5.053597 4.100529 36 H 7.294816 8.306223 9.593913 10.024530 9.210572 37 H 8.335425 9.139964 10.509760 11.159154 10.518712 38 H 10.049556 10.624828 12.009945 12.843226 12.381156 39 H 8.134076 8.165250 9.447523 10.583535 10.567225 40 H 5.881362 6.107141 7.445948 8.457210 8.301739 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929890 4.986182 4.051228 45 H 3.459953 4.486552 5.711444 6.135349 5.431480 46 H 3.321366 3.651458 4.732495 5.438040 5.221053 47 H 4.004022 4.723062 5.635192 5.956286 5.402157 48 H 2.662843 3.187460 3.923780 4.232160 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026038 4.972630 0.000000 35 H 2.829464 7.117589 4.766393 3.474562 0.000000 36 H 7.850880 8.751909 8.539373 5.213390 5.205144 37 H 9.141937 8.403443 9.278340 5.631055 6.814877 38 H 11.035651 9.149314 10.906055 7.019977 8.938915 39 H 9.429224 7.386033 9.487677 5.010178 8.078586 40 H 7.113780 6.459476 7.565915 2.740068 5.624289 41 H 3.368894 5.262451 4.235590 3.170676 4.520367 42 H 3.389605 7.960969 4.837570 6.929719 6.060490 43 H 2.135754 7.984202 4.096514 6.552614 4.572661 44 H 2.806492 5.154003 2.676839 3.641806 2.556949 45 H 4.104421 4.599070 3.786383 2.555044 3.024814 46 H 4.246077 7.405852 6.245129 2.639475 3.062180 47 H 4.424375 8.587220 6.821987 3.870946 2.512267 48 H 3.062525 7.870424 5.725292 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305468 0.000000 38 H 4.707944 2.456663 0.000000 39 H 6.301636 4.959095 4.305496 0.000000 40 H 4.763455 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801649 10.082769 7.316172 5.416185 42 H 11.087534 12.242283 13.914768 11.558756 9.475791 43 H 9.723459 11.167119 13.133726 11.532040 9.223431 44 H 6.023852 7.103639 9.055028 8.290347 6.096567 45 H 4.826091 5.525860 7.338615 6.660650 4.587156 46 H 5.803125 6.868285 8.444921 6.372308 4.036965 47 H 5.371102 6.958239 8.858603 7.544095 5.157611 48 H 6.700431 8.105738 9.917372 8.081580 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477586 5.986162 4.529483 0.000000 45 H 4.562592 7.194356 6.082833 1.772391 0.000000 46 H 3.490519 6.393202 6.056330 4.762126 4.404013 47 H 4.891510 6.870248 5.982052 4.903852 4.822665 48 H 3.550617 5.129055 4.541987 4.412032 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596156450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000012 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2635 485. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2773 383. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000050 0.000000640 0.000000208 2 9 0.000000299 0.000001063 0.000000652 3 9 -0.000000335 0.000000498 -0.000000042 4 8 -0.000000118 -0.000000018 -0.000000113 5 7 0.000000666 -0.000000106 0.000000375 6 7 0.000000646 -0.000000521 0.000000271 7 7 0.000000912 -0.000000430 0.000000502 8 7 -0.000000273 0.000000043 -0.000000133 9 7 -0.000000491 -0.000002022 -0.000001161 10 6 0.000000837 -0.000000714 0.000000354 11 6 0.000000832 -0.000000060 0.000000571 12 6 0.000000442 0.000000136 0.000000427 13 6 0.000000019 0.000000328 0.000000147 14 6 -0.000000144 0.000000651 0.000000126 15 6 -0.000000542 0.000000768 -0.000000102 16 6 0.000000008 0.000000321 0.000000059 17 6 -0.000000031 0.000000174 0.000000064 18 6 -0.000000137 -0.000000143 -0.000000176 19 6 -0.000000243 -0.000001811 -0.000000804 20 6 -0.000000215 -0.000000529 -0.000000338 21 6 -0.000000096 -0.000000709 -0.000000384 22 6 -0.000000232 -0.000001078 -0.000000543 23 6 -0.000000381 -0.000001294 -0.000000811 24 6 -0.000000450 -0.000001117 -0.000000843 25 6 -0.000000400 -0.000000730 -0.000000559 26 6 0.000000005 0.000000561 0.000000248 27 6 -0.000000147 0.000000428 0.000000056 28 6 -0.000000144 0.000000602 0.000000144 29 6 -0.000000050 0.000000993 0.000000352 30 6 0.000000136 0.000001120 0.000000513 31 6 0.000000179 0.000000910 0.000000488 32 1 0.000000892 -0.000001013 0.000000258 33 1 0.000000833 0.000000227 0.000000681 34 1 -0.000000165 -0.000000106 -0.000000142 35 1 -0.000000028 0.000000882 0.000000325 36 1 -0.000000015 0.000000142 0.000000043 37 1 0.000000046 -0.000000573 -0.000000183 38 1 -0.000000061 -0.000001269 -0.000000514 39 1 -0.000000569 -0.000001300 -0.000000922 40 1 -0.000000476 -0.000000593 -0.000000574 41 1 -0.000000245 0.000000156 -0.000000135 42 1 -0.000000051 0.000001136 0.000000407 43 1 0.000000242 0.000001396 0.000000725 44 1 0.000000589 0.000000456 0.000000552 45 1 0.000000453 -0.000000002 0.000000354 46 1 -0.000000693 0.000000536 -0.000000289 47 1 -0.000000685 0.000000985 -0.000000107 48 1 -0.000000573 0.000000983 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000597 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 0.000000026 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= 3.64D-11 DEPred=-2.81D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 Eigenvalues --- 0.00174 0.00294 0.00323 0.00408 0.00589 Eigenvalues --- 0.00801 0.00964 0.01146 0.01410 0.01637 Eigenvalues --- 0.01807 0.01923 0.02045 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02180 0.02188 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02275 0.02298 0.02421 Eigenvalues --- 0.02499 0.02521 0.03266 0.04661 0.04692 Eigenvalues --- 0.04953 0.05148 0.05480 0.05557 0.05596 Eigenvalues --- 0.05814 0.05984 0.06752 0.06923 0.07350 Eigenvalues --- 0.07454 0.08570 0.08616 0.09843 0.12780 Eigenvalues --- 0.15152 0.15585 0.15769 0.15853 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16017 0.16086 0.16188 0.16866 0.18409 Eigenvalues --- 0.19058 0.19424 0.20910 0.22027 0.22179 Eigenvalues --- 0.22420 0.22965 0.23287 0.23427 0.24002 Eigenvalues --- 0.24360 0.24598 0.24799 0.24945 0.25018 Eigenvalues --- 0.25137 0.25285 0.25818 0.26130 0.27057 Eigenvalues --- 0.27812 0.29563 0.29826 0.30778 0.31527 Eigenvalues --- 0.32943 0.33705 0.34460 0.34508 0.34559 Eigenvalues --- 0.34678 0.34722 0.34847 0.35336 0.35419 Eigenvalues --- 0.35427 0.35465 0.35491 0.35497 0.35666 Eigenvalues --- 0.35821 0.35966 0.36067 0.36698 0.37083 Eigenvalues --- 0.40256 0.40449 0.41106 0.42214 0.42448 Eigenvalues --- 0.43009 0.44514 0.45511 0.46007 0.46740 Eigenvalues --- 0.46852 0.46963 0.47591 0.47788 0.48073 Eigenvalues --- 0.48300 0.49136 0.49387 0.51180 0.51716 Eigenvalues --- 0.52578 0.54022 0.54380 0.56532 0.59642 Eigenvalues --- 0.63444 0.68439 1.26536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.19017461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73971715D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 -0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 -0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 0.00001 0.00001 1.27973 D6 -0.82494 0.00000 0.00000 0.00001 0.00001 -0.82493 D7 -2.92424 -0.00000 0.00000 0.00001 0.00001 -2.92423 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 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0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000015 0.000004 NO Predicted change in Energy=-3.733747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976648 6.695430 2 9 0 -1.994693 10.815151 2.800194 3 9 0 2.387080 9.360043 -0.035985 4 8 0 1.081035 8.426387 4.479694 5 7 0 1.111796 11.204140 5.090488 6 7 0 2.122526 10.931656 5.940633 7 7 0 2.691099 12.623265 4.552738 8 7 0 -0.489726 7.380865 6.490461 9 7 0 3.765532 4.212329 11.970353 10 6 0 3.042667 11.807438 5.578800 11 6 0 1.467793 12.209658 4.271990 12 6 0 -0.110354 10.433941 5.116213 13 6 0 -0.055248 9.193686 4.184282 14 6 0 -1.352902 8.342865 4.379062 15 6 0 -1.366155 7.118962 3.456174 16 6 0 -1.476036 7.894214 5.808499 17 6 0 -2.183959 7.277372 8.050540 18 6 0 -0.864693 7.031792 7.769196 19 6 0 2.980422 4.692400 11.260077 20 6 0 0.122873 6.437169 8.679381 21 6 0 -0.115381 6.360276 10.059255 22 6 0 0.815468 5.786624 10.908684 23 6 0 2.015172 5.282103 10.387264 24 6 0 2.268683 5.360130 9.011570 25 6 0 1.328049 5.933146 8.170865 26 6 0 0.069023 9.646630 2.734898 27 6 0 1.185425 9.289386 1.978351 28 6 0 1.299992 9.719847 0.665843 29 6 0 0.336210 10.505662 0.054434 30 6 0 -0.782282 10.869034 0.796877 31 6 0 -0.894951 10.438592 2.108462 32 1 0 4.000094 11.862408 6.079621 33 1 0 0.813059 12.606178 3.508441 34 1 0 0.897912 7.979770 5.329483 35 1 0 -2.211506 8.977337 4.142492 36 1 0 -2.733952 7.070028 8.957338 37 1 0 -1.029265 6.766956 10.479618 38 1 0 0.623749 5.734108 11.974931 39 1 0 3.197062 4.969489 8.608818 40 1 0 1.518898 5.987252 7.104932 41 1 0 1.958331 8.675359 2.423480 42 1 0 0.459791 10.823356 -0.974727 43 1 0 -1.569056 11.481920 0.371081 44 1 0 -0.941555 11.084410 4.839238 45 1 0 -0.251316 10.109647 6.148734 46 1 0 -0.485281 6.498879 3.638167 47 1 0 -2.260630 6.517196 3.635763 48 1 0 -1.365678 7.427306 2.407834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916346 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634433 4.241110 4.792581 0.000000 5 N 5.441378 3.879050 5.595334 2.844280 0.000000 6 N 5.931227 5.179519 6.185460 3.081464 1.348543 7 N 7.626781 5.319524 5.638921 4.495712 2.190271 8 N 2.553702 5.260923 7.401868 2.757460 4.375183 9 N 9.342805 12.683425 13.135876 9.004154 10.161706 10 C 7.211635 5.837832 6.159980 4.060486 2.081029 11 C 6.590638 4.012436 5.246336 3.808656 1.344522 12 C 4.083904 3.009984 5.825426 2.419677 1.444825 13 C 4.031215 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002818 5.874926 2.437447 3.842884 15 C 3.712554 3.806203 5.595034 2.957312 5.049743 16 C 1.734623 4.225017 7.157536 2.930451 4.262396 17 C 1.713046 6.333864 9.519654 4.973064 5.919748 18 C 2.540638 6.346785 8.770156 4.068363 5.337647 19 C 8.183165 11.567605 12.236829 7.970190 9.162879 20 C 3.979676 7.629917 9.467176 4.744726 6.048316 21 C 4.695248 8.721909 10.824731 6.068915 7.046817 22 C 6.069246 9.946392 11.620030 6.954912 7.955420 23 C 6.759228 10.210644 11.198751 6.757108 7.996401 24 C 6.292591 9.301334 9.893007 5.599138 7.132021 25 C 4.977814 7.982398 8.956425 4.461166 6.108916 26 C 5.260876 2.372472 3.623992 2.357430 3.010318 27 C 6.418400 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670763 29 C 7.835389 3.614981 2.350891 4.945814 5.143077 30 C 6.922487 2.342247 3.607710 4.796000 4.704777 31 C 5.602179 1.352672 4.066159 3.684594 3.674994 32 H 7.998981 6.912949 6.801785 4.784028 3.123134 33 H 6.771948 3.404830 5.057459 4.299512 2.134907 34 H 4.096818 4.775337 5.736813 0.977314 3.240282 35 H 2.843562 2.286117 6.225202 3.355306 4.111166 36 H 2.447719 7.244506 10.599481 6.036815 6.843478 37 H 4.419106 8.734614 11.356647 6.573139 7.301744 38 H 6.765909 10.809673 12.669603 7.977221 8.806532 39 H 7.118194 9.739927 9.729628 5.785964 7.456396 40 H 4.922000 7.361025 7.944946 3.610122 5.607106 41 H 6.555292 4.510767 2.588742 2.249367 3.771510 42 H 8.869088 4.502731 2.595567 5.990168 6.112032 43 H 7.364208 2.554670 4.507669 5.765411 5.434789 44 H 4.146791 2.310692 6.149882 3.359350 2.072128 45 H 3.494258 3.840549 6.765633 2.719231 2.043495 46 H 4.204414 4.648733 5.471390 2.622365 5.176810 47 H 3.462221 4.386492 6.569987 3.940044 5.954572 48 H 4.608844 3.468011 4.877594 3.358150 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442330 6.430799 0.000000 9 N 9.176402 11.265845 7.627323 0.000000 10 C 1.320824 1.357194 5.736155 9.952897 0.000000 11 C 2.201438 1.321502 5.663103 11.335857 2.085608 12 C 2.431695 3.599831 3.369533 10.035446 3.470162 13 C 3.293632 4.409103 2.965393 10.001759 4.286428 14 C 4.606403 5.891174 2.475585 10.044272 5.723956 15 C 5.734115 6.925397 3.169167 10.357315 6.776804 16 C 4.710962 6.426964 1.304380 8.888125 5.982037 17 C 6.029205 8.036130 2.305425 7.756021 7.344972 18 C 5.241762 7.365720 1.377540 6.858431 6.547679 19 C 8.243834 10.390896 6.482208 1.162479 9.105194 20 C 5.630254 7.867194 2.461140 5.389747 6.854092 21 C 6.547427 8.799039 3.730688 4.829851 7.727828 22 C 7.270578 9.521329 4.875022 3.508336 8.343758 23 C 7.190375 9.401660 5.085704 2.591206 8.170499 24 C 6.363484 8.533038 4.248315 3.508903 7.345117 25 C 5.530844 7.726994 2.867743 4.831009 6.645752 26 C 4.018072 4.363506 4.421554 11.335318 4.647519 27 C 4.390317 4.473172 5.177616 11.501024 4.770028 28 C 5.474345 5.047076 6.526875 12.814195 5.615346 29 C 6.166014 5.501317 7.202011 13.905230 6.287938 30 C 5.907627 5.408161 6.683548 13.778277 6.194969 31 C 4.902430 4.858708 5.358714 12.559592 5.424190 32 H 2.100209 2.150289 6.357004 9.658129 1.081901 33 H 3.230214 2.148926 6.155777 12.279159 3.145715 34 H 3.253739 5.037946 1.905805 8.155857 4.394676 35 H 5.082963 6.123449 3.320574 10.941010 6.138306 36 H 6.899135 8.925812 3.349426 7.712846 8.199202 37 H 6.919603 9.124985 4.072022 5.633692 8.124352 38 H 8.103925 10.335539 5.833614 3.490935 9.145873 39 H 6.619764 8.676869 4.888208 3.492330 7.480802 40 H 5.115378 7.205860 2.520774 5.645355 6.206893 41 H 4.181890 4.544959 4.920267 10.692399 4.576216 42 H 7.113270 6.226659 8.275346 14.906666 7.112552 43 H 6.704512 6.077652 7.445161 14.691763 6.963785 44 H 3.259601 3.955544 4.080066 10.965171 4.116279 45 H 2.520740 4.186082 2.760411 9.208946 3.749352 46 H 5.634849 6.959449 2.985548 9.629281 6.662828 47 H 6.634150 7.914831 3.468620 10.540039 7.738670 48 H 6.076900 6.932247 4.175799 11.318444 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379857 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883197 3.914314 2.559902 1.532918 0.000000 16 C 5.445185 2.965562 2.518997 1.503243 2.479218 17 C 7.206954 4.782681 4.811614 3.912248 4.669272 18 C 6.669426 4.379722 4.263871 3.667461 4.342951 19 C 10.374516 8.959088 8.918731 8.913583 9.256449 20 C 7.386171 5.359546 5.275986 4.929739 5.473932 21 C 8.379388 6.405344 6.522817 6.142207 6.763189 22 C 9.258867 7.483811 7.588400 7.339766 7.878738 23 C 9.256738 7.670936 7.619980 7.537285 7.927637 24 C 8.367860 6.824747 6.587832 6.593385 6.867894 25 C 7.390220 5.626459 5.332680 5.231826 5.558166 26 C 3.299745 2.514497 1.523586 2.534748 2.994843 27 C 3.724043 3.582628 2.532698 3.619726 3.661320 28 C 4.385386 4.722796 3.806959 4.766751 4.653911 29 C 4.687415 5.081946 4.350881 5.121835 5.093095 30 C 4.351612 4.392888 3.848361 4.420315 4.634200 31 C 3.660614 3.108406 2.562015 3.123686 3.613628 32 H 3.130601 4.456956 5.211544 6.628247 7.627542 33 H 1.081162 2.855913 3.585501 4.860577 5.904342 34 H 4.397159 2.661773 1.921872 2.470081 3.062071 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125451 5.740507 5.870898 4.948538 5.668868 37 H 8.625134 6.561805 6.816816 6.309121 7.040324 38 H 10.098537 8.346816 8.551253 8.271033 8.857018 39 H 8.615015 7.279939 6.928050 7.069135 7.210612 40 H 6.837142 5.136390 4.614039 4.607224 4.787247 41 H 4.018568 3.823988 2.724626 3.859938 3.813272 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996914 5.073693 4.697673 5.095518 5.347371 44 H 2.718991 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732536 4.175757 46 H 6.068708 4.220178 2.783012 2.168403 1.092503 47 H 6.834475 4.707049 3.511151 2.170146 1.092913 48 H 5.862980 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715883 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240622 5.749205 10.281018 6.755769 27 C 4.868255 7.229967 6.544738 10.512123 7.359888 28 C 6.122596 8.522755 7.897413 11.846387 8.739472 29 C 6.573671 8.983920 8.545612 12.897764 9.538755 30 C 5.869174 8.214644 7.958923 12.719564 9.088157 31 C 4.527891 6.852967 6.606899 11.479953 7.760433 32 H 6.768166 7.946672 7.060855 8.904262 7.157151 33 H 5.721261 7.616361 7.214061 11.287746 8.079087 34 H 2.423305 4.170784 3.155572 7.093349 3.768569 35 H 2.118879 4.261864 4.330362 9.796777 5.699573 36 H 3.489530 1.080632 2.215237 6.603772 2.939255 37 H 4.825937 2.737565 2.728298 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183337 5.881614 4.632052 2.674489 3.407301 40 H 3.779798 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125780 6.264779 9.746491 6.893090 42 H 7.638027 10.050814 9.622183 13.915195 10.609144 43 H 6.515044 8.776698 8.662095 13.614903 9.866103 44 H 3.376757 5.133183 5.001428 9.872532 6.121809 45 H 2.554182 3.920939 3.532043 8.118900 4.475632 46 H 2.763855 4.791722 4.182505 8.565512 5.078139 47 H 2.689340 4.480403 4.393031 9.430200 5.579029 48 H 3.434342 5.703701 5.399224 10.233793 6.521385 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029965 9.070150 9.021934 7.912598 6.702600 27 C 8.693261 9.599847 9.351823 8.128879 7.044992 28 C 10.076021 10.982751 10.710325 9.465551 8.406262 29 C 10.839031 11.845411 11.699224 10.509103 9.368462 30 C 10.323047 11.429451 11.446181 10.350730 9.120975 31 C 8.969699 10.100013 10.178249 9.135221 7.873595 32 H 7.940282 8.389092 8.111480 7.339873 6.831491 33 H 9.098707 10.063296 10.119553 9.214580 8.156762 34 H 5.101006 5.995346 5.840104 4.722213 3.528050 35 H 6.800797 8.069981 8.397424 7.540836 6.166306 36 H 2.928291 4.248914 5.272148 5.287065 4.290792 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244086 9.036018 8.656747 7.381734 6.399173 42 H 11.916319 12.911648 12.736543 11.525844 10.407203 43 H 11.054643 12.213249 12.312934 11.263331 10.000937 44 H 7.088624 8.245718 8.555091 7.776977 6.541128 45 H 5.419266 6.517952 6.812289 6.091317 4.901690 46 H 6.433227 7.420221 7.299529 6.144472 4.914628 47 H 6.774066 7.930416 8.086451 7.124099 5.812648 48 H 7.825985 8.928253 8.927673 7.816082 6.534616 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616954 5.600287 6.417953 7.181065 7.194811 33 H 3.148155 3.671640 4.080242 4.070592 3.593796 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039805 4.996902 5.053598 4.100529 36 H 7.294813 8.306222 9.593911 10.024529 9.210569 37 H 8.335433 9.139969 10.509766 11.159162 10.518722 38 H 10.049565 10.624833 12.009950 12.843234 12.381166 39 H 8.134077 8.165248 9.447520 10.583533 10.567224 40 H 5.881359 6.107137 7.445942 8.457204 8.301734 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986179 4.051227 45 H 3.459953 4.486551 5.711444 6.135349 5.431479 46 H 3.321368 3.651462 4.732499 5.438041 5.221052 47 H 4.004023 4.723065 5.635195 5.956287 5.402155 48 H 2.662844 3.187464 3.923783 4.232161 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462107 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026045 4.972630 0.000000 35 H 2.829464 7.117590 4.766394 3.474560 0.000000 36 H 7.850876 8.751888 8.539363 5.213386 5.205143 37 H 9.141948 8.403455 9.278361 5.631058 6.814884 38 H 11.035662 9.149342 10.906083 7.019982 8.938921 39 H 9.429225 7.386070 9.487694 5.010181 8.078584 40 H 7.113776 6.459494 7.565920 2.740068 5.624284 41 H 3.368894 5.262457 4.235579 3.170676 4.520369 42 H 3.389605 7.960980 4.837566 6.929718 6.060491 43 H 2.135754 7.984212 4.096518 6.552613 4.572661 44 H 2.806491 5.154001 2.676839 3.641809 2.556949 45 H 4.104421 4.599069 3.786384 2.555049 3.024811 46 H 4.246076 7.405858 6.245127 2.639471 3.062180 47 H 4.424373 8.587223 6.821985 3.870942 2.512267 48 H 3.062523 7.870430 5.725291 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305461 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301640 4.959095 4.305496 0.000000 40 H 4.763459 4.299950 4.958050 2.472600 0.000000 41 H 8.202799 8.801653 10.082772 7.316169 5.416181 42 H 11.087533 12.242291 13.914775 11.558752 9.475785 43 H 9.723456 11.167130 13.133738 11.532040 9.223426 44 H 6.023844 7.103660 9.055056 8.290365 6.096574 45 H 4.826078 5.525880 7.338642 6.660672 4.587169 46 H 5.803130 6.868277 8.444907 6.372288 4.036949 47 H 5.371110 6.958232 8.858589 7.544075 5.157597 48 H 6.700435 8.105735 9.917363 8.081563 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986159 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490526 6.393204 6.056329 4.762127 4.404013 47 H 4.891516 6.870249 5.982049 4.903852 4.822663 48 H 3.550622 5.129056 4.541984 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592080715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000026 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2425 565. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000015 0.000000560 0.000000235 2 9 0.000000330 0.000001078 0.000000636 3 9 -0.000000316 0.000000469 -0.000000060 4 8 -0.000000123 0.000000010 -0.000000106 5 7 0.000000602 -0.000000126 0.000000415 6 7 0.000000678 -0.000000523 0.000000289 7 7 0.000000937 -0.000000414 0.000000481 8 7 -0.000000138 0.000000004 -0.000000133 9 7 -0.000000406 -0.000002056 -0.000001076 10 6 0.000000834 -0.000000745 0.000000339 11 6 0.000000787 -0.000000067 0.000000579 12 6 0.000000441 0.000000182 0.000000332 13 6 0.000000089 0.000000363 0.000000155 14 6 -0.000000163 0.000000589 0.000000139 15 6 -0.000000540 0.000000808 -0.000000062 16 6 -0.000000208 0.000000433 0.000000064 17 6 -0.000000092 0.000000142 -0.000000038 18 6 -0.000000150 -0.000000091 -0.000000125 19 6 -0.000000549 -0.000001629 -0.000001109 20 6 -0.000000207 -0.000000532 -0.000000364 21 6 -0.000000098 -0.000000746 -0.000000330 22 6 -0.000000038 -0.000001160 -0.000000555 23 6 -0.000000312 -0.000001320 -0.000000682 24 6 -0.000000453 -0.000001141 -0.000000678 25 6 -0.000000361 -0.000000756 -0.000000570 26 6 0.000000021 0.000000562 0.000000228 27 6 -0.000000146 0.000000406 0.000000050 28 6 -0.000000201 0.000000654 0.000000115 29 6 -0.000000003 0.000000977 0.000000365 30 6 0.000000138 0.000001137 0.000000546 31 6 0.000000128 0.000000920 0.000000447 32 1 0.000000912 -0.000001047 0.000000235 33 1 0.000000838 0.000000239 0.000000719 34 1 -0.000000128 -0.000000154 -0.000000124 35 1 -0.000000005 0.000000878 0.000000338 36 1 -0.000000024 0.000000125 0.000000033 37 1 0.000000045 -0.000000569 -0.000000192 38 1 -0.000000069 -0.000001247 -0.000000561 39 1 -0.000000598 -0.000001270 -0.000000921 40 1 -0.000000480 -0.000000590 -0.000000582 41 1 -0.000000272 0.000000128 -0.000000130 42 1 -0.000000049 0.000001138 0.000000408 43 1 0.000000250 0.000001411 0.000000724 44 1 0.000000574 0.000000411 0.000000624 45 1 0.000000481 0.000000055 0.000000345 46 1 -0.000000685 0.000000543 -0.000000289 47 1 -0.000000683 0.000000976 -0.000000117 48 1 -0.000000574 0.000000987 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000597 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 0.000000034 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= 1.23D-11 DEPred=-3.73D-12 R=-3.29D+00 Trust test=-3.29D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00177 0.00295 0.00323 0.00410 0.00605 Eigenvalues --- 0.00810 0.00956 0.01145 0.01406 0.01638 Eigenvalues --- 0.01808 0.01926 0.02049 0.02068 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02275 0.02298 0.02418 Eigenvalues --- 0.02498 0.02526 0.03264 0.04656 0.04691 Eigenvalues --- 0.04939 0.05146 0.05480 0.05557 0.05595 Eigenvalues --- 0.05817 0.05977 0.06752 0.06912 0.07340 Eigenvalues --- 0.07456 0.08569 0.08623 0.09838 0.12778 Eigenvalues --- 0.15167 0.15579 0.15765 0.15849 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16017 0.16086 0.16189 0.16898 0.18380 Eigenvalues --- 0.19036 0.19420 0.20906 0.22026 0.22112 Eigenvalues --- 0.22379 0.22965 0.23278 0.23421 0.23995 Eigenvalues --- 0.24356 0.24586 0.24802 0.24949 0.25019 Eigenvalues --- 0.25139 0.25277 0.25820 0.26119 0.27066 Eigenvalues --- 0.27812 0.29565 0.29824 0.30777 0.31527 Eigenvalues --- 0.32930 0.33706 0.34459 0.34508 0.34558 Eigenvalues --- 0.34665 0.34700 0.34837 0.35336 0.35419 Eigenvalues --- 0.35426 0.35466 0.35491 0.35498 0.35666 Eigenvalues --- 0.35822 0.35966 0.36064 0.36662 0.37088 Eigenvalues --- 0.40196 0.40456 0.41071 0.42204 0.42451 Eigenvalues --- 0.43005 0.44524 0.45510 0.46004 0.46748 Eigenvalues --- 0.46840 0.46963 0.47595 0.47790 0.48072 Eigenvalues --- 0.48300 0.49140 0.49390 0.51156 0.51671 Eigenvalues --- 0.52571 0.54027 0.54379 0.56533 0.59639 Eigenvalues --- 0.63421 0.68452 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.57694180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77254588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 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 0.000115 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.326038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964497 7.976608 6.695414 2 9 0 -1.994686 10.815168 2.800209 3 9 0 2.387066 9.360041 -0.035993 4 8 0 1.081030 8.426373 4.479686 5 7 0 1.111808 11.204122 5.090495 6 7 0 2.122541 10.931626 5.940632 7 7 0 2.691118 12.623238 4.552744 8 7 0 -0.489730 7.380864 6.490457 9 7 0 3.765547 4.212390 11.970370 10 6 0 3.042686 11.807403 5.578799 11 6 0 1.467807 12.209642 4.272001 12 6 0 -0.110346 10.433929 5.116220 13 6 0 -0.055250 9.193680 4.184281 14 6 0 -1.352908 8.342864 4.379058 15 6 0 -1.366169 7.118967 3.456162 16 6 0 -1.476044 7.894204 5.808492 17 6 0 -2.183972 7.277335 8.050524 18 6 0 -0.864700 7.031778 7.769188 19 6 0 2.980433 4.692447 11.260090 20 6 0 0.122870 6.437169 8.679377 21 6 0 -0.115389 6.360276 10.059251 22 6 0 0.815465 5.786638 10.908685 23 6 0 2.015178 5.282134 10.387270 24 6 0 2.268694 5.360160 9.011578 25 6 0 1.328054 5.933161 8.170867 26 6 0 0.069020 9.646632 2.734900 27 6 0 1.185416 9.289383 1.978347 28 6 0 1.299983 9.719851 0.665841 29 6 0 0.336206 10.505678 0.054440 30 6 0 -0.782281 10.869055 0.796889 31 6 0 -0.894950 10.438605 2.108471 32 1 0 4.000117 11.862362 6.079614 33 1 0 0.813071 12.606173 3.508459 34 1 0 0.897909 7.979757 5.329476 35 1 0 -2.211509 8.977342 4.142493 36 1 0 -2.733968 7.069978 8.957317 37 1 0 -1.029279 6.766946 10.479609 38 1 0 0.623743 5.734123 11.974931 39 1 0 3.197079 4.969531 8.608830 40 1 0 1.518907 5.987267 7.104935 41 1 0 1.958318 8.675345 2.423469 42 1 0 0.459787 10.823379 -0.974719 43 1 0 -1.569050 11.481951 0.371099 44 1 0 -0.941546 11.084404 4.839253 45 1 0 -0.251306 10.109630 6.148739 46 1 0 -0.485296 6.498880 3.638148 47 1 0 -2.260645 6.517203 3.635748 48 1 0 -1.365693 7.427318 2.407823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916359 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634439 4.241110 4.792580 0.000000 5 N 5.441403 3.879046 5.595337 2.844279 0.000000 6 N 5.931254 5.179515 6.185458 3.081461 1.348543 7 N 7.626807 5.319516 5.638919 4.495709 2.190271 8 N 2.553702 5.260920 7.401868 2.757458 4.375171 9 N 9.342804 12.683407 13.135877 9.004145 10.161660 10 C 7.211662 5.837826 6.159976 4.060481 2.081029 11 C 6.590662 4.012429 5.246339 3.808656 1.344522 12 C 4.083926 3.009982 5.825428 2.419677 1.444825 13 C 4.031225 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002821 5.874924 2.437448 3.842884 15 C 3.712541 3.806207 5.595027 2.957311 5.049742 16 C 1.734623 4.225020 7.157535 2.930453 4.262400 17 C 1.713046 6.333870 9.519654 4.973069 5.919763 18 C 2.540638 6.346784 8.770156 4.068364 5.337643 19 C 8.183164 11.567589 12.236830 7.970183 9.162836 20 C 3.979676 7.629911 9.467177 4.744724 6.048298 21 C 4.695247 8.721899 10.824732 6.068914 7.046800 22 C 6.069245 9.946379 11.620031 6.954909 7.955394 23 C 6.759228 10.210631 11.198752 6.757102 7.996365 24 C 6.292591 9.301324 9.893008 5.599130 7.131982 25 C 4.977815 7.982391 8.956426 4.461160 6.108885 26 C 5.260882 2.372472 3.623992 2.357430 3.010317 27 C 6.418402 3.621675 2.346598 2.648089 3.654738 28 C 7.588178 4.075548 1.343050 4.033167 4.670763 29 C 7.835392 3.614981 2.350891 4.945814 5.143076 30 C 6.922494 2.342247 3.607710 4.796000 4.704773 31 C 5.602187 1.352672 4.066159 3.684594 3.674991 32 H 7.999009 6.912943 6.801778 4.784021 3.123134 33 H 6.771970 3.404822 5.057466 4.299513 2.134907 34 H 4.096825 4.775338 5.736814 0.977314 3.240276 35 H 2.843565 2.286121 6.225199 3.355306 4.111167 36 H 2.447719 7.244514 10.599482 6.036820 6.843497 37 H 4.419104 8.734604 11.356648 6.573141 7.301735 38 H 6.765908 10.809659 12.669605 7.977219 8.806506 39 H 7.118195 9.739917 9.729629 5.785953 7.456350 40 H 4.922002 7.361022 7.944946 3.610112 5.607074 41 H 6.555293 4.510767 2.588742 2.249366 3.771514 42 H 8.869090 4.502731 2.595567 5.990168 6.112030 43 H 7.364215 2.554670 4.507669 5.765411 5.434785 44 H 4.146813 2.310691 6.149887 3.359350 2.072128 45 H 3.494287 3.840549 6.765634 2.719230 2.043495 46 H 4.204401 4.648736 5.471383 2.622363 5.176809 47 H 3.462200 4.386498 6.569979 3.940044 5.954572 48 H 4.608832 3.468015 4.877587 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442316 6.430786 0.000000 9 N 9.176347 11.265786 7.627323 0.000000 10 C 1.320824 1.357194 5.736142 9.952835 0.000000 11 C 2.201438 1.321502 5.663091 11.335808 2.085608 12 C 2.431695 3.599831 3.369520 10.035410 3.470162 13 C 3.293629 4.409101 2.965387 10.001746 4.286425 14 C 4.606402 5.891173 2.475586 10.044272 5.723954 15 C 5.734113 6.925393 3.169177 10.357337 6.776800 16 C 4.710966 6.426967 1.304381 8.888125 5.982040 17 C 6.029223 8.036146 2.305425 7.756020 7.344991 18 C 5.241759 7.365716 1.377540 6.858430 6.547676 19 C 8.243783 10.390844 6.482207 1.162479 9.105138 20 C 5.630235 7.867175 2.461140 5.389747 6.854073 21 C 6.547411 8.799022 3.730686 4.829850 7.727812 22 C 7.270550 9.521300 4.875021 3.508335 8.343728 23 C 7.190332 9.401617 5.085704 2.591206 8.170453 24 C 6.363435 8.532991 4.248317 3.508902 7.345064 25 C 5.530805 7.726958 2.867745 4.831009 6.645712 26 C 4.018068 4.363501 4.421551 11.335308 4.647514 27 C 4.390315 4.473170 5.177615 11.501019 4.770024 28 C 5.474342 5.047072 6.526874 12.814192 5.615340 29 C 6.166010 5.501310 7.202010 13.905223 6.287930 30 C 5.907622 5.408152 6.683546 13.778266 6.194960 31 C 4.902425 4.858701 5.358711 12.559580 5.424183 32 H 2.100209 2.150289 6.356992 9.658059 1.081901 33 H 3.230214 2.148926 6.155766 12.279114 3.145715 34 H 3.253730 5.037939 1.905804 8.155849 4.394667 35 H 5.082963 6.123448 3.320572 10.941006 6.138305 36 H 6.899159 8.925835 3.349426 7.712846 8.199227 37 H 6.919598 9.124979 4.072020 5.633692 8.124349 38 H 8.103900 10.335512 5.833612 3.490935 9.145847 39 H 6.619704 8.676812 4.888209 3.492330 7.480736 40 H 5.115336 7.205822 2.520777 5.645355 6.206849 41 H 4.181890 4.544961 4.920265 10.692397 4.576215 42 H 7.113265 6.226651 8.275345 14.906661 7.112543 43 H 6.704506 6.077642 7.445159 14.691751 6.963776 44 H 3.259602 3.955546 4.080052 10.965132 4.116280 45 H 2.520740 4.186082 2.760396 9.208905 3.749353 46 H 5.634845 6.959444 2.985561 9.629310 6.662822 47 H 6.634148 7.914828 3.468632 10.540069 7.738667 48 H 6.076897 6.932242 4.175807 11.318466 6.976677 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379856 1.552342 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883195 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965565 2.518999 1.503243 2.479218 17 C 7.206967 4.782692 4.811618 3.912248 4.669267 18 C 6.669422 4.379716 4.263870 3.667461 4.342956 19 C 10.374471 8.959054 8.918718 8.913584 9.256470 20 C 7.386154 5.359530 5.275980 4.929740 5.473944 21 C 8.379371 6.405328 6.522811 6.142206 6.763198 22 C 9.258839 7.483788 7.588392 7.339766 7.878752 23 C 9.256701 7.670907 7.619970 7.537286 7.927656 24 C 8.367820 6.824718 6.587821 6.593388 6.867916 25 C 7.390190 5.626435 5.332671 5.231830 5.558185 26 C 3.299744 2.514497 1.523586 2.534748 2.994841 27 C 3.724045 3.582630 2.532698 3.619724 3.661315 28 C 4.385387 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093093 30 C 4.351606 4.392887 3.848361 4.420316 4.634201 31 C 3.660609 3.108405 2.562015 3.123688 3.613629 32 H 3.130601 4.456956 5.211540 6.628245 7.627537 33 H 1.081162 2.855913 3.585502 4.860577 5.904341 34 H 4.397154 2.661769 1.921872 2.470084 3.062076 35 H 4.899174 2.735814 2.167488 1.093491 2.153882 36 H 8.125470 5.740521 5.870904 4.948538 5.668861 37 H 8.625125 6.561794 6.816812 6.309118 7.040328 38 H 10.098511 8.346794 8.551245 8.271032 8.857029 39 H 8.614968 7.279906 6.928038 7.069139 7.210638 40 H 6.837111 5.136366 4.614030 4.607230 4.787270 41 H 4.018572 3.823990 2.724626 3.859934 3.813264 42 H 5.519593 6.129949 5.434746 6.172661 6.057184 43 H 4.996907 5.073692 4.697673 5.095520 5.347373 44 H 2.718992 1.091202 2.188458 2.810167 4.221130 45 H 3.299628 1.091391 2.176350 2.732538 4.175758 46 H 6.068705 4.220177 2.783010 2.168403 1.092503 47 H 6.834474 4.707050 3.511151 2.170146 1.092913 48 H 5.862977 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158061 3.762395 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749204 10.281009 6.755765 27 C 4.868255 7.229969 6.544738 10.512119 7.359887 28 C 6.122595 8.522756 7.897413 11.846384 8.739471 29 C 6.573672 8.983922 8.545612 12.897759 9.538753 30 C 5.869175 8.214647 7.958922 12.719555 9.088153 31 C 4.527892 6.852971 6.606898 11.479941 7.760429 32 H 6.768170 7.946692 7.060853 8.904199 7.157131 33 H 5.721263 7.616373 7.214056 11.287705 8.079070 34 H 2.423309 4.170790 3.155574 7.093342 3.768567 35 H 2.118879 4.261864 4.330361 9.796773 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825934 2.737565 2.728297 4.581538 2.162645 38 H 6.862945 5.066136 4.646251 2.673963 3.406732 39 H 6.183339 5.881613 4.632053 2.674488 3.407301 40 H 3.779802 4.033575 2.685855 4.591070 2.151789 41 H 4.885018 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622183 13.915190 10.609143 43 H 6.515046 8.776702 8.662094 13.614892 9.866099 44 H 3.376757 5.133192 5.001420 9.872496 6.121791 45 H 2.554186 3.920954 3.532036 8.118861 4.475612 46 H 2.763856 4.791717 4.182513 8.565540 5.078155 47 H 2.689339 4.480394 4.393036 9.430228 5.579044 48 H 3.434342 5.703696 5.399229 10.233814 6.521395 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029960 9.070143 9.021926 7.912591 6.702595 27 C 8.693260 9.599845 9.351820 8.128876 7.044989 28 C 10.076020 10.982749 10.710324 9.465550 8.406261 29 C 10.839028 11.845407 11.699220 10.509100 9.368461 30 C 10.323042 11.429444 11.446173 10.350724 9.120972 31 C 8.969693 10.100004 10.178240 9.135214 7.873590 32 H 7.940268 8.389062 8.111429 7.339814 6.831448 33 H 9.098689 10.063270 10.119518 9.214546 8.156736 34 H 5.101006 5.995344 5.840098 4.722205 3.528043 35 H 6.800792 8.069976 8.397422 7.540836 6.166307 36 H 2.928292 4.248914 5.272148 5.287064 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244087 9.036019 8.656746 7.381732 6.399171 42 H 11.916317 12.911644 12.736540 11.525842 10.407202 43 H 11.054636 12.213240 12.312925 11.263325 10.000933 44 H 7.088604 8.245691 8.555060 7.776947 6.541104 45 H 5.419246 6.517925 6.812255 6.091281 4.901660 46 H 6.433242 7.420241 7.299554 6.144501 4.914653 47 H 6.774078 7.930434 8.086477 7.124128 5.812673 48 H 7.825994 8.928266 8.927692 7.816104 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616947 5.600281 6.417945 7.181055 7.194802 33 H 3.148156 3.671645 4.080247 4.070593 3.593792 34 H 3.193330 3.609410 4.993905 5.875525 5.631645 35 H 2.762260 4.039803 4.996900 5.053597 4.100530 36 H 7.294818 8.306224 9.593913 10.024531 9.210574 37 H 8.335429 9.139968 10.509765 11.159158 10.518716 38 H 10.049558 10.624831 12.009948 12.843229 12.381157 39 H 8.134070 8.165244 9.447518 10.583530 10.567219 40 H 5.881355 6.107135 7.445942 8.457204 8.301733 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929891 4.986182 4.051228 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651455 4.732493 5.438038 5.221052 47 H 4.004022 4.723060 5.635191 5.956285 5.402157 48 H 2.662843 3.187458 3.923778 4.232159 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431157 5.026034 4.972627 0.000000 35 H 2.829464 7.117589 4.766393 3.474562 0.000000 36 H 7.850881 8.751916 8.539379 5.213392 5.205144 37 H 9.141941 8.403455 9.278349 5.631060 6.814877 38 H 11.035652 9.149316 10.906056 7.019980 8.938915 39 H 9.429217 7.385995 9.487654 5.010171 8.078585 40 H 7.113774 6.459445 7.565895 2.740057 5.624288 41 H 3.368894 5.262453 4.235587 3.170676 4.520366 42 H 3.389605 7.960970 4.837566 6.929719 6.060490 43 H 2.135754 7.984202 4.096511 6.552614 4.572662 44 H 2.806492 5.154003 2.676840 3.641805 2.556950 45 H 4.104421 4.599070 3.786384 2.555043 3.024814 46 H 4.246076 7.405850 6.245126 2.639478 3.062180 47 H 4.424375 8.587219 6.821985 3.870948 2.512267 48 H 3.062525 7.870424 5.725290 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305464 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301638 4.959094 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801654 10.082773 7.316166 5.416177 42 H 11.087535 12.242287 13.914771 11.558751 9.475787 43 H 9.723461 11.167122 13.133727 11.532035 9.223426 44 H 6.023857 7.103644 9.055028 8.290332 6.096552 45 H 4.826097 5.525868 7.338616 6.660632 4.587139 46 H 5.803123 6.868286 8.444925 6.372321 4.036978 47 H 5.371097 6.958237 8.858604 7.544109 5.157625 48 H 6.700428 8.105738 9.917374 8.081590 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477587 5.986162 4.529482 0.000000 45 H 4.562592 7.194356 6.082832 1.772391 0.000000 46 H 3.490516 6.393201 6.056330 4.762126 4.404013 47 H 4.891508 6.870248 5.982053 4.903853 4.822665 48 H 3.550615 5.129054 4.541987 4.412032 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724283 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598010756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000028 -0.000010 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 2247. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2790 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2247. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1330 708. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000066 0.000000634 0.000000201 2 9 0.000000293 0.000001059 0.000000660 3 9 -0.000000334 0.000000498 -0.000000048 4 8 -0.000000115 -0.000000051 -0.000000145 5 7 0.000000669 -0.000000075 0.000000329 6 7 0.000000676 -0.000000536 0.000000308 7 7 0.000000886 -0.000000424 0.000000490 8 7 -0.000000319 0.000000098 -0.000000172 9 7 -0.000000496 -0.000002026 -0.000001167 10 6 0.000000820 -0.000000733 0.000000343 11 6 0.000000850 -0.000000039 0.000000592 12 6 0.000000401 0.000000093 0.000000436 13 6 0.000000016 0.000000365 0.000000159 14 6 -0.000000134 0.000000625 0.000000129 15 6 -0.000000529 0.000000753 -0.000000113 16 6 0.000000112 0.000000345 0.000000070 17 6 -0.000000034 0.000000201 0.000000082 18 6 -0.000000154 -0.000000182 -0.000000154 19 6 -0.000000288 -0.000001780 -0.000000839 20 6 -0.000000207 -0.000000535 -0.000000342 21 6 -0.000000088 -0.000000709 -0.000000362 22 6 -0.000000188 -0.000001096 -0.000000570 23 6 -0.000000367 -0.000001305 -0.000000789 24 6 -0.000000464 -0.000001107 -0.000000802 25 6 -0.000000372 -0.000000742 -0.000000552 26 6 0.000000006 0.000000552 0.000000255 27 6 -0.000000151 0.000000438 0.000000060 28 6 -0.000000152 0.000000596 0.000000166 29 6 -0.000000053 0.000000990 0.000000340 30 6 0.000000144 0.000001121 0.000000497 31 6 0.000000202 0.000000899 0.000000510 32 1 0.000000889 -0.000001007 0.000000259 33 1 0.000000835 0.000000225 0.000000682 34 1 -0.000000195 -0.000000077 -0.000000130 35 1 -0.000000034 0.000000888 0.000000321 36 1 -0.000000015 0.000000125 0.000000044 37 1 0.000000037 -0.000000574 -0.000000182 38 1 -0.000000066 -0.000001270 -0.000000524 39 1 -0.000000575 -0.000001300 -0.000000927 40 1 -0.000000480 -0.000000598 -0.000000579 41 1 -0.000000244 0.000000164 -0.000000139 42 1 -0.000000051 0.000001137 0.000000409 43 1 0.000000237 0.000001399 0.000000725 44 1 0.000000612 0.000000462 0.000000537 45 1 0.000000451 -0.000000008 0.000000359 46 1 -0.000000703 0.000000541 -0.000000293 47 1 -0.000000690 0.000000985 -0.000000107 48 1 -0.000000572 0.000000979 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000597 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 0.000000031 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= -4.91D-11 DEPred=-7.33D-12 R= 6.70D+00 Trust test= 6.70D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00175 0.00296 0.00323 0.00409 0.00599 Eigenvalues --- 0.00804 0.00960 0.01139 0.01407 0.01637 Eigenvalues --- 0.01807 0.01925 0.02046 0.02079 0.02081 Eigenvalues --- 0.02139 0.02150 0.02180 0.02188 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02275 0.02298 0.02421 Eigenvalues --- 0.02499 0.02526 0.03248 0.04663 0.04691 Eigenvalues --- 0.04940 0.05152 0.05488 0.05556 0.05596 Eigenvalues --- 0.05806 0.05976 0.06753 0.06923 0.07341 Eigenvalues --- 0.07455 0.08575 0.08618 0.09840 0.12777 Eigenvalues --- 0.15156 0.15585 0.15764 0.15849 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16017 0.16086 0.16192 0.16880 0.18394 Eigenvalues --- 0.19057 0.19397 0.20957 0.22025 0.22156 Eigenvalues --- 0.22387 0.22971 0.23287 0.23426 0.24000 Eigenvalues --- 0.24370 0.24587 0.24803 0.24947 0.25019 Eigenvalues --- 0.25141 0.25278 0.25820 0.26141 0.27050 Eigenvalues --- 0.27817 0.29571 0.29823 0.30773 0.31529 Eigenvalues --- 0.32983 0.33714 0.34455 0.34508 0.34554 Eigenvalues --- 0.34644 0.34702 0.34808 0.35337 0.35419 Eigenvalues --- 0.35426 0.35466 0.35491 0.35498 0.35667 Eigenvalues --- 0.35823 0.35967 0.36086 0.36601 0.37089 Eigenvalues --- 0.40246 0.40442 0.41096 0.42206 0.42449 Eigenvalues --- 0.43009 0.44509 0.45510 0.46007 0.46747 Eigenvalues --- 0.46875 0.46964 0.47591 0.47788 0.48070 Eigenvalues --- 0.48303 0.49210 0.49353 0.51142 0.51714 Eigenvalues --- 0.52588 0.54026 0.54388 0.56530 0.59637 Eigenvalues --- 0.63465 0.68232 1.26549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.74999909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75194593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 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0.00666 D84 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11741 -0.00000 0.00000 -0.00000 -0.00000 -3.11741 D88 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D92 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D95 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13301 D99 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12675 -0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000018 0.000004 NO Predicted change in Energy=-4.338036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976640 6.695428 2 9 0 -1.994690 10.815156 2.800198 3 9 0 2.387075 9.360039 -0.035989 4 8 0 1.081034 8.426384 4.479692 5 7 0 1.111801 11.204137 5.090487 6 7 0 2.122532 10.931651 5.940630 7 7 0 2.691105 12.623259 4.552735 8 7 0 -0.489726 7.380867 6.490462 9 7 0 3.765533 4.212339 11.970357 10 6 0 3.042674 11.807432 5.578797 11 6 0 1.467798 12.209655 4.271989 12 6 0 -0.110350 10.433940 5.116214 13 6 0 -0.055248 9.193686 4.184282 14 6 0 -1.352903 8.342866 4.379062 15 6 0 -1.366159 7.118964 3.456173 16 6 0 -1.476037 7.894215 5.808499 17 6 0 -2.183962 7.277364 8.050538 18 6 0 -0.864694 7.031789 7.769195 19 6 0 2.980423 4.692408 11.260081 20 6 0 0.122872 6.437169 8.679381 21 6 0 -0.115388 6.360266 10.059254 22 6 0 0.815462 5.786616 10.908684 23 6 0 2.015173 5.282109 10.387266 24 6 0 2.268690 5.360145 9.011575 25 6 0 1.328054 5.933159 8.170868 26 6 0 0.069022 9.646631 2.734898 27 6 0 1.185422 9.289384 1.978350 28 6 0 1.299988 9.719845 0.665841 29 6 0 0.336207 10.505663 0.054434 30 6 0 -0.782283 10.869037 0.796879 31 6 0 -0.894951 10.438595 2.108464 32 1 0 4.000102 11.862399 6.079615 33 1 0 0.813064 12.606177 3.508442 34 1 0 0.897912 7.979769 5.329482 35 1 0 -2.211507 8.977340 4.142494 36 1 0 -2.733957 7.070016 8.957333 37 1 0 -1.029276 6.766936 10.479615 38 1 0 0.623739 5.734093 11.974929 39 1 0 3.197073 4.969514 8.608824 40 1 0 1.518907 5.987272 7.104937 41 1 0 1.958327 8.675355 2.423476 42 1 0 0.459787 10.823358 -0.974727 43 1 0 -1.569055 11.481926 0.371084 44 1 0 -0.941551 11.084411 4.839241 45 1 0 -0.251311 10.109646 6.148735 46 1 0 -0.485286 6.498880 3.638165 47 1 0 -2.260634 6.517199 3.635763 48 1 0 -1.365683 7.427309 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441386 3.879049 5.595336 2.844280 0.000000 6 N 5.931236 5.179518 6.185461 3.081464 1.348543 7 N 7.626789 5.319521 5.638921 4.495712 2.190271 8 N 2.553702 5.260922 7.401869 2.757460 4.375181 9 N 9.342805 12.683422 13.135879 9.004153 10.161700 10 C 7.211643 5.837830 6.159980 4.060485 2.081029 11 C 6.590646 4.012434 5.246337 3.808656 1.344522 12 C 4.083911 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712550 3.806204 5.595031 2.957312 5.049743 16 C 1.734623 4.225018 7.157535 2.930451 4.262397 17 C 1.713046 6.333866 9.519655 4.973066 5.919755 18 C 2.540638 6.346786 8.770157 4.068364 5.337649 19 C 8.183165 11.567602 12.236831 7.970190 9.162873 20 C 3.979676 7.629917 9.467178 4.744727 6.048315 21 C 4.695248 8.721910 10.824735 6.068919 7.046823 22 C 6.069246 9.946392 11.620034 6.954915 7.955423 23 C 6.759228 10.210642 11.198753 6.757108 7.996397 24 C 6.292591 9.301331 9.893006 5.599134 7.132009 25 C 4.977815 7.982395 8.956424 4.461162 6.108905 26 C 5.260877 2.372472 3.623992 2.357430 3.010318 27 C 6.418400 3.621675 2.346598 2.648090 3.654737 28 C 7.588176 4.075548 1.343050 4.033168 4.670763 29 C 7.835389 3.614981 2.350891 4.945814 5.143077 30 C 6.922489 2.342247 3.607710 4.796000 4.704776 31 C 5.602181 1.352672 4.066159 3.684594 3.674993 32 H 7.998990 6.912947 6.801785 4.784027 3.123134 33 H 6.771955 3.404827 5.057461 4.299512 2.134907 34 H 4.096820 4.775337 5.736814 0.977314 3.240280 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244509 10.599482 6.036817 6.843486 37 H 4.419105 8.734618 11.356653 6.573146 7.301757 38 H 6.765908 10.809675 12.669609 7.977226 8.806539 39 H 7.118195 9.739922 9.729625 5.785957 7.456378 40 H 4.922002 7.361020 7.944941 3.610112 5.607087 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112032 43 H 7.364209 2.554670 4.507669 5.765411 5.434788 44 H 4.146798 2.310692 6.149884 3.359350 2.072128 45 H 3.494267 3.840549 6.765634 2.719231 2.043495 46 H 4.204410 4.648734 5.471388 2.622365 5.176810 47 H 3.462214 4.386494 6.569984 3.940044 5.954572 48 H 4.608839 3.468012 4.877591 3.358150 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430796 0.000000 9 N 9.176395 11.265837 7.627323 0.000000 10 C 1.320824 1.357194 5.736153 9.952889 0.000000 11 C 2.201438 1.321502 5.663101 11.335851 2.085608 12 C 2.431695 3.599831 3.369530 10.035440 3.470162 13 C 3.293631 4.409103 2.965392 10.001758 4.286427 14 C 4.606403 5.891173 2.475585 10.044272 5.723955 15 C 5.734115 6.925396 3.169169 10.357320 6.776803 16 C 4.710964 6.426965 1.304380 8.888125 5.982038 17 C 6.029213 8.036137 2.305425 7.756021 7.344980 18 C 5.241764 7.365722 1.377540 6.858431 6.547681 19 C 8.243827 10.390890 6.482208 1.162479 9.105187 20 C 5.630254 7.867193 2.461140 5.389747 6.854092 21 C 6.547435 8.799047 3.730688 4.829850 7.727837 22 C 7.270583 9.521334 4.875022 3.508335 8.343764 23 C 7.190370 9.401655 5.085704 2.591206 8.170494 24 C 6.363469 8.533024 4.248315 3.508902 7.345102 25 C 5.530830 7.726981 2.867743 4.831009 6.645738 26 C 4.018071 4.363504 4.421554 11.335317 4.647518 27 C 4.390317 4.473172 5.177616 11.501025 4.770028 28 C 5.474345 5.047075 6.526875 12.814196 5.615345 29 C 6.166014 5.501316 7.202011 13.905230 6.287937 30 C 5.907626 5.408158 6.683547 13.778276 6.194967 31 C 4.902429 4.858706 5.358714 12.559591 5.424188 32 H 2.100209 2.150289 6.357002 9.658120 1.081901 33 H 3.230214 2.148926 6.155775 12.279153 3.145715 34 H 3.253737 5.037944 1.905805 8.155857 4.394674 35 H 5.082963 6.123449 3.320573 10.941009 6.138305 36 H 6.899145 8.925822 3.349426 7.712846 8.199212 37 H 6.919619 9.125002 4.072023 5.633692 8.124370 38 H 8.103935 10.335550 5.833614 3.490935 9.145885 39 H 6.619742 8.676847 4.888207 3.492330 7.480777 40 H 5.115356 7.205839 2.520773 5.645355 6.206870 41 H 4.181891 4.544960 4.920267 10.692401 4.576217 42 H 7.113270 6.226657 8.275346 14.906667 7.112550 43 H 6.704510 6.077649 7.445160 14.691762 6.963783 44 H 3.259601 3.955544 4.080063 10.965165 4.116279 45 H 2.520740 4.186082 2.760408 9.208939 3.749353 46 H 5.634849 6.959448 2.985552 9.629287 6.662827 47 H 6.634150 7.914830 3.468623 10.540045 7.738670 48 H 6.076900 6.932246 4.175801 11.318449 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379856 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883196 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965563 2.518998 1.503243 2.479218 17 C 7.206960 4.782686 4.811616 3.912248 4.669269 18 C 6.669427 4.379722 4.263872 3.667461 4.342951 19 C 10.374510 8.959083 8.918729 8.913584 9.256453 20 C 7.386170 5.359545 5.275986 4.929740 5.473934 21 C 8.379395 6.405348 6.522820 6.142208 6.763189 22 C 9.258871 7.483812 7.588402 7.339767 7.878740 23 C 9.256734 7.670932 7.619980 7.537286 7.927641 24 C 8.367848 6.824738 6.587828 6.593385 6.867900 25 C 7.390209 5.626450 5.332676 5.231827 5.558171 26 C 3.299745 2.514497 1.523586 2.534748 2.994842 27 C 3.724043 3.582629 2.532698 3.619725 3.661318 28 C 4.385386 4.722796 3.806959 4.766751 4.653910 29 C 4.687415 5.081946 4.350881 5.121835 5.093094 30 C 4.351610 4.392888 3.848361 4.420315 4.634200 31 C 3.660612 3.108406 2.562015 3.123686 3.613628 32 H 3.130601 4.456956 5.211543 6.628247 7.627541 33 H 1.081162 2.855913 3.585501 4.860577 5.904341 34 H 4.397158 2.661772 1.921872 2.470081 3.062072 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125459 5.740513 5.870901 4.948538 5.668865 37 H 8.625148 6.561814 6.816822 6.309123 7.040323 38 H 10.098546 8.346821 8.551257 8.271034 8.857018 39 H 8.614996 7.279926 6.928044 7.069135 7.210619 40 H 6.837123 5.136375 4.614031 4.607224 4.787255 41 H 4.018569 3.823988 2.724626 3.859937 3.813270 42 H 5.519595 6.129948 5.434746 6.172661 6.057185 43 H 4.996912 5.073693 4.697673 5.095518 5.347371 44 H 2.718991 1.091202 2.188457 2.810167 4.221129 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068708 4.220178 2.783011 2.168403 1.092503 47 H 6.834474 4.707049 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719458 3.025725 2.501354 3.715882 1.402402 22 C 5.975352 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762396 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749206 10.281017 6.755769 27 C 4.868255 7.229968 6.544739 10.512124 7.359889 28 C 6.122595 8.522756 7.897413 11.846388 8.739473 29 C 6.573671 8.983921 8.545613 12.897765 9.538756 30 C 5.869174 8.214645 7.958923 12.719564 9.088157 31 C 4.527891 6.852968 6.606900 11.479952 7.760433 32 H 6.768168 7.946681 7.060858 8.904254 7.157151 33 H 5.721262 7.616367 7.214062 11.287741 8.079086 34 H 2.423305 4.170786 3.155574 7.093349 3.768570 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603772 2.939256 37 H 4.825938 2.737563 2.728298 4.581538 2.162646 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183337 5.881615 4.632053 2.674489 3.407301 40 H 3.779798 4.033577 2.685855 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746493 6.893091 42 H 7.638027 10.050815 9.622184 13.915196 10.609145 43 H 6.515045 8.776700 8.662095 13.614902 9.866103 44 H 3.376757 5.133188 5.001428 9.872526 6.121807 45 H 2.554183 3.920946 3.532044 8.118894 4.475630 46 H 2.763856 4.791719 4.182506 8.565517 5.078142 47 H 2.689340 4.480398 4.393030 9.430205 5.579031 48 H 3.434342 5.703699 5.399225 10.233798 6.521387 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029968 9.070152 9.021933 7.912595 6.702597 27 C 8.693265 9.599850 9.351824 8.128877 7.044989 28 C 10.076024 10.982754 10.710327 9.465550 8.406260 29 C 10.839035 11.845414 11.699225 10.509101 9.368460 30 C 10.323050 11.429453 11.446181 10.350727 9.120972 31 C 8.969702 10.100015 10.178248 9.135218 7.873592 32 H 7.940293 8.389099 8.111475 7.339856 6.831477 33 H 9.098712 10.063300 10.119548 9.214569 8.156752 34 H 5.101010 5.995349 5.840104 4.722210 3.528046 35 H 6.800797 8.069981 8.397424 7.540836 6.166306 36 H 2.928289 4.248913 5.272149 5.287066 4.290793 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244090 9.036022 8.656748 7.381733 6.399171 42 H 11.916323 12.911651 12.736544 11.525842 10.407201 43 H 11.054645 12.213251 12.312933 11.263328 10.000934 44 H 7.088627 8.245718 8.555087 7.776968 6.541120 45 H 5.419270 6.517953 6.812284 6.091306 4.901680 46 H 6.433228 7.420224 7.299534 6.144480 4.914635 47 H 6.774065 7.930417 8.086456 7.124107 5.812655 48 H 7.825986 8.928255 8.927677 7.816088 6.534621 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616952 5.600287 6.417952 7.181063 7.194809 33 H 3.148155 3.671641 4.080243 4.070592 3.593794 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024529 9.210571 37 H 8.335438 9.139975 10.509772 11.159167 10.518727 38 H 10.049569 10.624838 12.009955 12.843238 12.381170 39 H 8.134072 8.165244 9.447516 10.583529 10.567220 40 H 5.881353 6.107131 7.445937 8.457200 8.301729 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321367 3.651460 4.732497 5.438040 5.221052 47 H 4.004022 4.723064 5.635193 5.956286 5.402155 48 H 2.662844 3.187462 3.923781 4.232160 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462106 0.000000 33 H 3.094457 4.161893 0.000000 34 H 4.431156 5.026043 4.972629 0.000000 35 H 2.829463 7.117590 4.766393 3.474560 0.000000 36 H 7.850878 8.751900 8.539371 5.213389 5.205144 37 H 9.141952 8.403475 9.278373 5.631064 6.814885 38 H 11.035665 9.149355 10.906090 7.019986 8.938921 39 H 9.429220 7.386042 9.487677 5.010176 8.078583 40 H 7.113771 6.459469 7.565904 2.740058 5.624283 41 H 3.368894 5.262457 4.235580 3.170677 4.520369 42 H 3.389605 7.960978 4.837566 6.929719 6.060490 43 H 2.135754 7.984210 4.096516 6.552613 4.572661 44 H 2.806491 5.154002 2.676840 3.641807 2.556949 45 H 4.104421 4.599069 3.786384 2.555047 3.024811 46 H 4.246076 7.405857 6.245127 2.639473 3.062180 47 H 4.424373 8.587223 6.821985 3.870944 2.512267 48 H 3.062524 7.870429 5.725290 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707939 2.456662 0.000000 39 H 6.301641 4.959095 4.305496 0.000000 40 H 4.763461 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801659 10.082778 7.316165 5.416175 42 H 11.087533 12.242296 13.914780 11.558748 9.475781 43 H 9.723457 11.167134 13.133741 11.532036 9.223422 44 H 6.023850 7.103668 9.055059 8.290352 6.096561 45 H 4.826086 5.525890 7.338646 6.660657 4.587152 46 H 5.803126 6.868276 8.444909 6.372298 4.036959 47 H 5.371104 6.958227 8.858587 7.544086 5.157608 48 H 6.700432 8.105734 9.917364 8.081571 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490523 6.393202 6.056328 4.762127 4.404013 47 H 4.891514 6.870248 5.982050 4.903852 4.822663 48 H 3.550621 5.129054 4.541984 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592057364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000029 0.000007 -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 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3142 761. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 0.000000582 0.000000264 2 9 0.000000337 0.000001076 0.000000631 3 9 -0.000000328 0.000000477 -0.000000045 4 8 -0.000000079 0.000000015 -0.000000121 5 7 0.000000666 -0.000000242 0.000000525 6 7 0.000000574 -0.000000456 0.000000159 7 7 0.000001069 -0.000000376 0.000000524 8 7 -0.000000135 -0.000000061 -0.000000041 9 7 -0.000000440 -0.000002028 -0.000001112 10 6 0.000000817 -0.000000751 0.000000353 11 6 0.000000705 -0.000000141 0.000000610 12 6 0.000000532 0.000000250 0.000000354 13 6 0.000000034 0.000000359 0.000000169 14 6 -0.000000156 0.000000635 0.000000091 15 6 -0.000000552 0.000000808 -0.000000056 16 6 -0.000000168 0.000000354 0.000000091 17 6 -0.000000034 0.000000118 -0.000000059 18 6 -0.000000137 -0.000000049 -0.000000174 19 6 -0.000000354 -0.000001755 -0.000000920 20 6 -0.000000229 -0.000000521 -0.000000363 21 6 -0.000000121 -0.000000719 -0.000000421 22 6 -0.000000163 -0.000001108 -0.000000520 23 6 -0.000000347 -0.000001298 -0.000000763 24 6 -0.000000446 -0.000001137 -0.000000802 25 6 -0.000000429 -0.000000727 -0.000000562 26 6 -0.000000006 0.000000566 0.000000246 27 6 -0.000000088 0.000000385 0.000000014 28 6 -0.000000189 0.000000654 0.000000104 29 6 -0.000000018 0.000000986 0.000000387 30 6 0.000000155 0.000001120 0.000000546 31 6 0.000000062 0.000000964 0.000000410 32 1 0.000000914 -0.000001037 0.000000231 33 1 0.000000809 0.000000265 0.000000665 34 1 -0.000000130 -0.000000180 -0.000000094 35 1 -0.000000020 0.000000889 0.000000331 36 1 -0.000000011 0.000000146 0.000000013 37 1 0.000000067 -0.000000571 -0.000000186 38 1 -0.000000056 -0.000001252 -0.000000520 39 1 -0.000000580 -0.000001283 -0.000000912 40 1 -0.000000475 -0.000000592 -0.000000570 41 1 -0.000000262 0.000000126 -0.000000123 42 1 -0.000000048 0.000001134 0.000000412 43 1 0.000000257 0.000001399 0.000000732 44 1 0.000000537 0.000000420 0.000000596 45 1 0.000000475 0.000000038 0.000000336 46 1 -0.000000668 0.000000535 -0.000000280 47 1 -0.000000688 0.000000981 -0.000000110 48 1 -0.000000572 0.000001000 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000598 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 0.000000032 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= 2.91D-11 DEPred=-4.34D-12 R=-6.71D+00 Trust test=-6.71D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00178 0.00296 0.00323 0.00409 0.00611 Eigenvalues --- 0.00815 0.00955 0.01140 0.01407 0.01637 Eigenvalues --- 0.01808 0.01926 0.02050 0.02069 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02188 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02275 0.02298 0.02419 Eigenvalues --- 0.02499 0.02531 0.03242 0.04657 0.04693 Eigenvalues --- 0.04928 0.05152 0.05487 0.05556 0.05596 Eigenvalues --- 0.05818 0.05969 0.06751 0.06913 0.07336 Eigenvalues --- 0.07453 0.08578 0.08621 0.09833 0.12782 Eigenvalues --- 0.15151 0.15578 0.15774 0.15855 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16017 0.16086 0.16192 0.16900 0.18377 Eigenvalues --- 0.19033 0.19399 0.20943 0.22024 0.22106 Eigenvalues --- 0.22369 0.22974 0.23280 0.23422 0.24003 Eigenvalues --- 0.24359 0.24589 0.24802 0.24948 0.25020 Eigenvalues --- 0.25141 0.25271 0.25822 0.26145 0.27067 Eigenvalues --- 0.27815 0.29578 0.29829 0.30775 0.31528 Eigenvalues --- 0.32977 0.33726 0.34452 0.34508 0.34549 Eigenvalues --- 0.34647 0.34688 0.34804 0.35336 0.35419 Eigenvalues --- 0.35426 0.35465 0.35492 0.35498 0.35667 Eigenvalues --- 0.35821 0.35967 0.36086 0.36610 0.37092 Eigenvalues --- 0.40247 0.40457 0.41111 0.42213 0.42447 Eigenvalues --- 0.43002 0.44557 0.45509 0.45975 0.46745 Eigenvalues --- 0.46892 0.46961 0.47592 0.47792 0.48069 Eigenvalues --- 0.48307 0.49209 0.49388 0.51109 0.51720 Eigenvalues --- 0.52577 0.54025 0.54376 0.56529 0.59628 Eigenvalues --- 0.63460 0.68041 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.78043495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77941394D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 -0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 -0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000018 0.000004 NO Predicted change in Energy=-4.310719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976608 6.695414 2 9 0 -1.994687 10.815168 2.800208 3 9 0 2.387066 9.360041 -0.035993 4 8 0 1.081029 8.426373 4.479685 5 7 0 1.111808 11.204120 5.090495 6 7 0 2.122539 10.931624 5.940634 7 7 0 2.691121 12.623235 4.552747 8 7 0 -0.489730 7.380864 6.490456 9 7 0 3.765549 4.212392 11.970369 10 6 0 3.042686 11.807400 5.578803 11 6 0 1.467810 12.209640 4.272002 12 6 0 -0.110347 10.433929 5.116220 13 6 0 -0.055251 9.193680 4.184281 14 6 0 -1.352909 8.342864 4.379058 15 6 0 -1.366170 7.118968 3.456161 16 6 0 -1.476044 7.894204 5.808492 17 6 0 -2.183972 7.277335 8.050524 18 6 0 -0.864700 7.031778 7.769187 19 6 0 2.980435 4.692449 11.260089 20 6 0 0.122870 6.437170 8.679377 21 6 0 -0.115389 6.360274 10.059250 22 6 0 0.815465 5.786637 10.908685 23 6 0 2.015179 5.282135 10.387270 24 6 0 2.268695 5.360164 9.011578 25 6 0 1.328056 5.933164 8.170867 26 6 0 0.069019 9.646632 2.734899 27 6 0 1.185416 9.289382 1.978347 28 6 0 1.299982 9.719851 0.665840 29 6 0 0.336206 10.505677 0.054439 30 6 0 -0.782281 10.869055 0.796888 31 6 0 -0.894950 10.438605 2.108470 32 1 0 4.000116 11.862358 6.079619 33 1 0 0.813076 12.606171 3.508458 34 1 0 0.897908 7.979758 5.329476 35 1 0 -2.211510 8.977343 4.142494 36 1 0 -2.733968 7.069978 8.957317 37 1 0 -1.029281 6.766942 10.479608 38 1 0 0.623742 5.734120 11.974930 39 1 0 3.197082 4.969537 8.608830 40 1 0 1.518909 5.987272 7.104935 41 1 0 1.958318 8.675345 2.423469 42 1 0 0.459786 10.823378 -0.974720 43 1 0 -1.569050 11.481950 0.371098 44 1 0 -0.941545 11.084405 4.839251 45 1 0 -0.251308 10.109631 6.148738 46 1 0 -0.485298 6.498880 3.638148 47 1 0 -2.260646 6.517204 3.635748 48 1 0 -1.365695 7.427319 2.407823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916359 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634439 4.241110 4.792580 0.000000 5 N 5.441403 3.879048 5.595337 2.844278 0.000000 6 N 5.931253 5.179516 6.185461 3.081461 1.348543 7 N 7.626807 5.319520 5.638920 4.495708 2.190271 8 N 2.553702 5.260920 7.401868 2.757458 4.375169 9 N 9.342805 12.683408 13.135876 9.004145 10.161657 10 C 7.211660 5.837829 6.159979 4.060481 2.081029 11 C 6.590663 4.012432 5.246338 3.808654 1.344522 12 C 4.083927 3.009982 5.825427 2.419677 1.444825 13 C 4.031225 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002821 5.874924 2.437448 3.842884 15 C 3.712540 3.806206 5.595028 2.957312 5.049742 16 C 1.734623 4.225021 7.157535 2.930453 4.262399 17 C 1.713046 6.333871 9.519654 4.973068 5.919762 18 C 2.540638 6.346784 8.770156 4.068363 5.337641 19 C 8.183165 11.567589 12.236829 7.970182 9.162834 20 C 3.979676 7.629911 9.467177 4.744724 6.048296 21 C 4.695247 8.721900 10.824732 6.068914 7.046799 22 C 6.069245 9.946380 11.620031 6.954909 7.955392 23 C 6.759228 10.210631 11.198751 6.757102 7.996362 24 C 6.292591 9.301324 9.893006 5.599128 7.131978 25 C 4.977815 7.982391 8.956425 4.461158 6.108881 26 C 5.260882 2.372472 3.623992 2.357430 3.010318 27 C 6.418402 3.621675 2.346598 2.648089 3.654738 28 C 7.588178 4.075548 1.343050 4.033167 4.670764 29 C 7.835393 3.614981 2.350891 4.945813 5.143077 30 C 6.922494 2.342247 3.607710 4.796000 4.704775 31 C 5.602188 1.352672 4.066159 3.684594 3.674992 32 H 7.999007 6.912945 6.801782 4.784021 3.123134 33 H 6.771972 3.404826 5.057463 4.299511 2.134907 34 H 4.096825 4.775338 5.736814 0.977314 3.240275 35 H 2.843565 2.286121 6.225200 3.355306 4.111167 36 H 2.447719 7.244514 10.599482 6.036820 6.843496 37 H 4.419104 8.734606 11.356648 6.573142 7.301736 38 H 6.765908 10.809660 12.669605 7.977219 8.806506 39 H 7.118195 9.739916 9.729626 5.785951 7.456345 40 H 4.922002 7.361020 7.944944 3.610110 5.607068 41 H 6.555293 4.510767 2.588742 2.249366 3.771513 42 H 8.869091 4.502731 2.595567 5.990168 6.112032 43 H 7.364216 2.554670 4.507669 5.765411 5.434787 44 H 4.146816 2.310691 6.149885 3.359350 2.072128 45 H 3.494287 3.840548 6.765634 2.719231 2.043495 46 H 4.204401 4.648735 5.471383 2.622364 5.176809 47 H 3.462199 4.386497 6.569980 3.940044 5.954572 48 H 4.608831 3.468014 4.877588 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442314 6.430784 0.000000 9 N 9.176342 11.265780 7.627323 0.000000 10 C 1.320824 1.357194 5.736140 9.952828 0.000000 11 C 2.201438 1.321502 5.663090 11.335803 2.085608 12 C 2.431695 3.599831 3.369520 10.035410 3.470162 13 C 3.293630 4.409101 2.965387 10.001745 4.286425 14 C 4.606402 5.891173 2.475586 10.044273 5.723954 15 C 5.734113 6.925393 3.169177 10.357338 6.776800 16 C 4.710964 6.426966 1.304381 8.888125 5.982038 17 C 6.029220 8.036144 2.305425 7.756021 7.344988 18 C 5.241756 7.365714 1.377540 6.858431 6.547673 19 C 8.243779 10.390838 6.482207 1.162479 9.105131 20 C 5.630231 7.867172 2.461140 5.389747 6.854069 21 C 6.547408 8.799020 3.730687 4.829850 7.727809 22 C 7.270547 9.521297 4.875021 3.508335 8.343724 23 C 7.190328 9.401612 5.085704 2.591206 8.170447 24 C 6.363429 8.532984 4.248316 3.508902 7.345057 25 C 5.530799 7.726952 2.867744 4.831009 6.645705 26 C 4.018070 4.363502 4.421551 11.335308 4.647516 27 C 4.390317 4.473171 5.177614 11.501018 4.770026 28 C 5.474344 5.047073 6.526874 12.814191 5.615343 29 C 6.166012 5.501313 7.202010 13.905223 6.287934 30 C 5.907624 5.408156 6.683546 13.778265 6.194964 31 C 4.902427 4.858704 5.358712 12.559579 5.424186 32 H 2.100209 2.150289 6.356988 9.658050 1.081901 33 H 3.230214 2.148926 6.155766 12.279110 3.145715 34 H 3.253729 5.037936 1.905804 8.155849 4.394665 35 H 5.082963 6.123449 3.320572 10.941006 6.138305 36 H 6.899156 8.925833 3.349426 7.712846 8.199223 37 H 6.919597 9.124979 4.072020 5.633692 8.124347 38 H 8.103898 10.335510 5.833613 3.490935 9.145844 39 H 6.619697 8.676803 4.888209 3.492330 7.480727 40 H 5.115329 7.205814 2.520776 5.645355 6.206841 41 H 4.181891 4.544960 4.920265 10.692396 4.576216 42 H 7.113268 6.226655 8.275345 14.906660 7.112547 43 H 6.704508 6.077646 7.445159 14.691750 6.963780 44 H 3.259601 3.955546 4.080054 10.965133 4.116280 45 H 2.520740 4.186082 2.760396 9.208906 3.749353 46 H 5.634845 6.959443 2.985562 9.629312 6.662822 47 H 6.634148 7.914828 3.468633 10.540071 7.738667 48 H 6.076897 6.932243 4.175807 11.318467 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379856 1.552342 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883195 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965565 2.518999 1.503243 2.479218 17 C 7.206967 4.782693 4.811618 3.912248 4.669267 18 C 6.669420 4.379717 4.263870 3.667461 4.342956 19 C 10.374467 8.959054 8.918718 8.913584 9.256471 20 C 7.386151 5.359530 5.275980 4.929740 5.473944 21 C 8.379370 6.405329 6.522812 6.142207 6.763198 22 C 9.258838 7.483789 7.588392 7.339766 7.878752 23 C 9.256697 7.670907 7.619970 7.537287 7.927657 24 C 8.367815 6.824716 6.587820 6.593387 6.867917 25 C 7.390185 5.626434 5.332670 5.231829 5.558186 26 C 3.299744 2.514497 1.523586 2.534748 2.994841 27 C 3.724044 3.582630 2.532698 3.619724 3.661315 28 C 4.385387 4.722797 3.806959 4.766750 4.653907 29 C 4.687414 5.081946 4.350881 5.121835 5.093093 30 C 4.351608 4.392887 3.848361 4.420316 4.634200 31 C 3.660611 3.108405 2.562015 3.123688 3.613629 32 H 3.130601 4.456956 5.211541 6.628244 7.627537 33 H 1.081162 2.855913 3.585501 4.860578 5.904341 34 H 4.397152 2.661769 1.921872 2.470084 3.062077 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125469 5.740522 5.870904 4.948537 5.668861 37 H 8.625126 6.561796 6.816813 6.309119 7.040328 38 H 10.098511 8.346796 8.551246 8.271032 8.857030 39 H 8.614961 7.279903 6.928037 7.069139 7.210639 40 H 6.837104 5.136363 4.614028 4.607229 4.787272 41 H 4.018570 3.823990 2.724626 3.859934 3.813265 42 H 5.519594 6.129948 5.434746 6.172661 6.057184 43 H 4.996910 5.073692 4.697673 5.095520 5.347373 44 H 2.718992 1.091202 2.188457 2.810168 4.221130 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068705 4.220177 2.783011 2.168403 1.092503 47 H 6.834474 4.707050 3.511151 2.170146 1.092913 48 H 5.862977 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749204 10.281008 6.755765 27 C 4.868255 7.229969 6.544738 10.512118 7.359886 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573672 8.983922 8.545612 12.897758 9.538753 30 C 5.869175 8.214647 7.958922 12.719555 9.088153 31 C 4.527892 6.852971 6.606898 11.479941 7.760429 32 H 6.768168 7.946688 7.060849 8.904191 7.157126 33 H 5.721264 7.616374 7.214056 11.287702 8.079069 34 H 2.423308 4.170789 3.155574 7.093341 3.768567 35 H 2.118879 4.261864 4.330361 9.796773 5.699571 36 H 3.489530 1.080632 2.215237 6.603772 2.939255 37 H 4.825934 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183339 5.881614 4.632053 2.674489 3.407301 40 H 3.779801 4.033575 2.685855 4.591070 2.151789 41 H 4.885018 7.125781 6.264779 9.746489 6.893089 42 H 7.638027 10.050816 9.622183 13.915190 10.609143 43 H 6.515047 8.776703 8.662094 13.614892 9.866099 44 H 3.376759 5.133194 5.001422 9.872497 6.121793 45 H 2.554185 3.920953 3.532036 8.118862 4.475613 46 H 2.763856 4.791717 4.182513 8.565541 5.078156 47 H 2.689339 4.480394 4.393037 9.430230 5.579045 48 H 3.434342 5.703696 5.399229 10.233815 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029961 9.070144 9.021926 7.912590 6.702594 27 C 8.693260 9.599845 9.351819 8.128874 7.044988 28 C 10.076020 10.982749 10.710323 9.465548 8.406260 29 C 10.839029 11.845407 11.699219 10.509099 9.368460 30 C 10.323042 11.429444 11.446173 10.350723 9.120970 31 C 8.969693 10.100005 10.178239 9.135213 7.873589 32 H 7.940263 8.389056 8.111422 7.339805 6.831440 33 H 9.098689 10.063270 10.119516 9.214541 8.156732 34 H 5.101006 5.995343 5.840098 4.722203 3.528041 35 H 6.800792 8.069976 8.397422 7.540836 6.166307 36 H 2.928291 4.248914 5.272148 5.287064 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244087 9.036019 8.656745 7.381730 6.399170 42 H 11.916317 12.911644 12.736539 11.525840 10.407201 43 H 11.054637 12.213240 12.312925 11.263324 10.000933 44 H 7.088606 8.245693 8.555061 7.776947 6.541104 45 H 5.419248 6.517926 6.812255 6.091281 4.901659 46 H 6.433242 7.420241 7.299555 6.144502 4.914655 47 H 6.774078 7.930435 8.086478 7.124130 5.812675 48 H 7.825994 8.928266 8.927692 7.816105 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616950 5.600284 6.417948 7.181060 7.194806 33 H 3.148155 3.671643 4.080244 4.070592 3.593793 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039803 4.996901 5.053598 4.100530 36 H 7.294818 8.306224 9.593913 10.024531 9.210574 37 H 8.335430 9.139969 10.509766 11.159159 10.518717 38 H 10.049559 10.624832 12.009948 12.843229 12.381158 39 H 8.134068 8.165242 9.447516 10.583528 10.567217 40 H 5.881353 6.107132 7.445940 8.457202 8.301731 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732493 5.438038 5.221052 47 H 4.004022 4.723060 5.635191 5.956285 5.402157 48 H 2.662843 3.187459 3.923778 4.232159 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462103 0.000000 33 H 3.094456 4.161893 0.000000 34 H 4.431157 5.026032 4.972625 0.000000 35 H 2.829465 7.117589 4.766395 3.474562 0.000000 36 H 7.850882 8.751911 8.539381 5.213392 5.205144 37 H 9.141942 8.403452 9.278351 5.631060 6.814877 38 H 11.035653 9.149311 10.906057 7.019980 8.938915 39 H 9.429216 7.385984 9.487647 5.010169 8.078585 40 H 7.113772 6.459436 7.565889 2.740055 5.624288 41 H 3.368894 5.262454 4.235583 3.170676 4.520367 42 H 3.389605 7.960975 4.837566 6.929719 6.060491 43 H 2.135754 7.984206 4.096514 6.552614 4.572663 44 H 2.806491 5.154003 2.676840 3.641805 2.556950 45 H 4.104421 4.599070 3.786384 2.555044 3.024812 46 H 4.246076 7.405851 6.245125 2.639479 3.062180 47 H 4.424374 8.587219 6.821986 3.870948 2.512267 48 H 3.062524 7.870425 5.725289 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301639 4.959095 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801655 10.082773 7.316163 5.416175 42 H 11.087535 12.242288 13.914771 11.558748 9.475784 43 H 9.723461 11.167123 13.133728 11.532033 9.223424 44 H 6.023859 7.103648 9.055032 8.290331 6.096551 45 H 4.826096 5.525870 7.338618 6.660631 4.587137 46 H 5.803122 6.868286 8.444926 6.372323 4.036980 47 H 5.371097 6.958236 8.858604 7.544111 5.157628 48 H 6.700428 8.105738 9.917375 8.081591 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477586 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772391 0.000000 46 H 3.490517 6.393200 6.056329 4.762127 4.404014 47 H 4.891509 6.870248 5.982053 4.903853 4.822664 48 H 3.550616 5.129054 4.541986 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724283 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598358251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000029 -0.000007 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 3.55D-15 for 308. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1737 1634. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3106. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2122 320. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000000622 0.000000196 2 9 0.000000317 0.000001044 0.000000640 3 9 -0.000000310 0.000000493 -0.000000062 4 8 -0.000000119 -0.000000032 -0.000000120 5 7 0.000000625 -0.000000070 0.000000331 6 7 0.000000690 -0.000000585 0.000000362 7 7 0.000000873 -0.000000492 0.000000553 8 7 -0.000000306 0.000000133 -0.000000286 9 7 -0.000000466 -0.000002052 -0.000001136 10 6 0.000000845 -0.000000620 0.000000265 11 6 0.000000885 -0.000000000 0.000000534 12 6 0.000000403 0.000000092 0.000000435 13 6 0.000000002 0.000000309 0.000000132 14 6 -0.000000161 0.000000594 0.000000178 15 6 -0.000000547 0.000000785 -0.000000124 16 6 0.000000026 0.000000414 0.000000031 17 6 -0.000000119 0.000000231 0.000000076 18 6 -0.000000158 -0.000000205 -0.000000096 19 6 -0.000000464 -0.000001666 -0.000001004 20 6 -0.000000188 -0.000000541 -0.000000339 21 6 -0.000000068 -0.000000731 -0.000000283 22 6 -0.000000086 -0.000001143 -0.000000592 23 6 -0.000000330 -0.000001336 -0.000000750 24 6 -0.000000457 -0.000001125 -0.000000673 25 6 -0.000000308 -0.000000766 -0.000000558 26 6 0.000000027 0.000000570 0.000000211 27 6 -0.000000187 0.000000452 0.000000091 28 6 -0.000000150 0.000000596 0.000000181 29 6 -0.000000045 0.000000991 0.000000319 30 6 0.000000114 0.000001128 0.000000532 31 6 0.000000212 0.000000883 0.000000541 32 1 0.000000866 -0.000001023 0.000000262 33 1 0.000000844 0.000000212 0.000000704 34 1 -0.000000188 -0.000000079 -0.000000150 35 1 -0.000000002 0.000000866 0.000000333 36 1 -0.000000030 0.000000119 0.000000071 37 1 0.000000023 -0.000000569 -0.000000182 38 1 -0.000000078 -0.000001266 -0.000000554 39 1 -0.000000601 -0.000001291 -0.000000933 40 1 -0.000000478 -0.000000594 -0.000000594 41 1 -0.000000253 0.000000170 -0.000000140 42 1 -0.000000052 0.000001138 0.000000394 43 1 0.000000232 0.000001399 0.000000713 44 1 0.000000609 0.000000452 0.000000563 45 1 0.000000455 0.000000016 0.000000358 46 1 -0.000000694 0.000000533 -0.000000296 47 1 -0.000000674 0.000000984 -0.000000116 48 1 -0.000000570 0.000000961 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000597 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 0.000000039 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= -4.55D-12 DEPred=-4.31D-12 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00175 0.00297 0.00323 0.00409 0.00601 Eigenvalues --- 0.00806 0.00963 0.01137 0.01407 0.01637 Eigenvalues --- 0.01807 0.01924 0.02044 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02189 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02275 0.02298 0.02423 Eigenvalues --- 0.02500 0.02528 0.03245 0.04666 0.04693 Eigenvalues --- 0.04930 0.05152 0.05487 0.05556 0.05597 Eigenvalues --- 0.05803 0.05972 0.06749 0.06926 0.07344 Eigenvalues --- 0.07451 0.08576 0.08618 0.09843 0.12784 Eigenvalues --- 0.15150 0.15583 0.15768 0.15851 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16017 0.16085 0.16191 0.16887 0.18389 Eigenvalues --- 0.19044 0.19391 0.20983 0.22026 0.22152 Eigenvalues --- 0.22393 0.22973 0.23285 0.23427 0.24004 Eigenvalues --- 0.24357 0.24582 0.24802 0.24944 0.25020 Eigenvalues --- 0.25139 0.25276 0.25821 0.26156 0.27044 Eigenvalues --- 0.27817 0.29580 0.29831 0.30768 0.31535 Eigenvalues --- 0.33020 0.33731 0.34442 0.34507 0.34543 Eigenvalues --- 0.34615 0.34692 0.34800 0.35337 0.35419 Eigenvalues --- 0.35427 0.35467 0.35491 0.35498 0.35667 Eigenvalues --- 0.35824 0.35967 0.36094 0.36591 0.37090 Eigenvalues --- 0.40297 0.40441 0.41093 0.42205 0.42450 Eigenvalues --- 0.43013 0.44523 0.45508 0.46046 0.46759 Eigenvalues --- 0.46907 0.46966 0.47586 0.47769 0.48068 Eigenvalues --- 0.48312 0.49242 0.49333 0.51087 0.51750 Eigenvalues --- 0.52581 0.54019 0.54373 0.56527 0.59612 Eigenvalues --- 0.63488 0.67848 1.26580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.08237191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75172228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -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 0.000027 0.000004 NO Predicted change in Energy=-8.862093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976655 6.695435 2 9 0 -1.994693 10.815150 2.800192 3 9 0 2.387078 9.360037 -0.035987 4 8 0 1.081036 8.426390 4.479695 5 7 0 1.111798 11.204144 5.090483 6 7 0 2.122528 10.931663 5.940629 7 7 0 2.691101 12.623268 4.552730 8 7 0 -0.489724 7.380869 6.490464 9 7 0 3.765527 4.212317 11.970352 10 6 0 3.042669 11.807444 5.578795 11 6 0 1.467796 12.209659 4.271983 12 6 0 -0.110352 10.433945 5.116212 13 6 0 -0.055247 9.193689 4.184282 14 6 0 -1.352901 8.342868 4.379065 15 6 0 -1.366156 7.118964 3.456179 16 6 0 -1.476034 7.894220 5.808503 17 6 0 -2.183958 7.277377 8.050544 18 6 0 -0.864692 7.031795 7.769199 19 6 0 2.980419 4.692390 11.260077 20 6 0 0.122873 6.437170 8.679383 21 6 0 -0.115389 6.360257 10.059255 22 6 0 0.815459 5.786601 10.908683 23 6 0 2.015171 5.282097 10.387264 24 6 0 2.268690 5.360143 9.011574 25 6 0 1.328056 5.933162 8.170869 26 6 0 0.069023 9.646630 2.734898 27 6 0 1.185425 9.289384 1.978351 28 6 0 1.299990 9.719842 0.665841 29 6 0 0.336207 10.505655 0.054431 30 6 0 -0.782284 10.869029 0.796874 31 6 0 -0.894952 10.438590 2.108460 32 1 0 4.000096 11.862416 6.079615 33 1 0 0.813062 12.606177 3.508432 34 1 0 0.897913 7.979774 5.329485 35 1 0 -2.211505 8.977340 4.142495 36 1 0 -2.733952 7.070034 8.957341 37 1 0 -1.029279 6.766923 10.479617 38 1 0 0.623733 5.734070 11.974928 39 1 0 3.197074 4.969514 8.608822 40 1 0 1.518911 5.987282 7.104938 41 1 0 1.958331 8.675358 2.423480 42 1 0 0.459787 10.823347 -0.974731 43 1 0 -1.569058 11.481914 0.371077 44 1 0 -0.941553 11.084415 4.839235 45 1 0 -0.251313 10.109654 6.148733 46 1 0 -0.485282 6.498881 3.638172 47 1 0 -2.260630 6.517198 3.635770 48 1 0 -1.365679 7.427306 2.407838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916346 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634433 4.241110 4.792581 0.000000 5 N 5.441379 3.879051 5.595335 2.844279 0.000000 6 N 5.931228 5.179520 6.185462 3.081465 1.348543 7 N 7.626782 5.319524 5.638921 4.495712 2.190271 8 N 2.553702 5.260924 7.401869 2.757461 4.375186 9 N 9.342805 12.683429 13.135879 9.004157 10.161718 10 C 7.211635 5.837833 6.159982 4.060487 2.081029 11 C 6.590639 4.012436 5.246335 3.808655 1.344522 12 C 4.083904 3.009984 5.825426 2.419677 1.444825 13 C 4.031215 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002818 5.874926 2.437447 3.842884 15 C 3.712553 3.806202 5.595033 2.957312 5.049743 16 C 1.734623 4.225017 7.157536 2.930451 4.262397 17 C 1.713046 6.333866 9.519655 4.973065 5.919752 18 C 2.540638 6.346787 8.770157 4.068364 5.337652 19 C 8.183165 11.567609 12.236831 7.970193 9.162890 20 C 3.979676 7.629920 9.467177 4.744729 6.048324 21 C 4.695248 8.721918 10.824737 6.068923 7.046838 22 C 6.069246 9.946400 11.620036 6.954919 7.955441 23 C 6.759229 10.210648 11.198753 6.757111 7.996412 24 C 6.292592 9.301333 9.893004 5.599135 7.132019 25 C 4.977815 7.982395 8.956421 4.461162 6.108911 26 C 5.260876 2.372472 3.623992 2.357430 3.010318 27 C 6.418399 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670763 29 C 7.835388 3.614981 2.350891 4.945814 5.143078 30 C 6.922487 2.342247 3.607710 4.796000 4.704777 31 C 5.602179 1.352672 4.066159 3.684594 3.674994 32 H 7.998981 6.912949 6.801788 4.784029 3.123134 33 H 6.771949 3.404830 5.057456 4.299510 2.134907 34 H 4.096817 4.775337 5.736813 0.977314 3.240282 35 H 2.843562 2.286117 6.225202 3.355306 4.111166 36 H 2.447719 7.244507 10.599482 6.036816 6.843482 37 H 4.419106 8.734628 11.356657 6.573152 7.301774 38 H 6.765908 10.809685 12.669613 7.977231 8.806559 39 H 7.118195 9.739922 9.729620 5.785957 7.456386 40 H 4.922002 7.361016 7.944936 3.610109 5.607086 41 H 6.555292 4.510767 2.588742 2.249368 3.771509 42 H 8.869087 4.502731 2.595567 5.990168 6.112033 43 H 7.364207 2.554670 4.507669 5.765411 5.434790 44 H 4.146792 2.310693 6.149883 3.359350 2.072128 45 H 3.494259 3.840549 6.765633 2.719231 2.043495 46 H 4.204414 4.648732 5.471390 2.622365 5.176811 47 H 3.462220 4.386491 6.569986 3.940045 5.954572 48 H 4.608843 3.468009 4.877594 3.358151 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442333 6.430801 0.000000 9 N 9.176416 11.265860 7.627323 0.000000 10 C 1.320824 1.357194 5.736158 9.952914 0.000000 11 C 2.201438 1.321502 5.663105 11.335870 2.085608 12 C 2.431695 3.599831 3.369535 10.035454 3.470162 13 C 3.293632 4.409103 2.965394 10.001763 4.286428 14 C 4.606403 5.891174 2.475585 10.044272 5.723956 15 C 5.734116 6.925397 3.169166 10.357311 6.776805 16 C 4.710963 6.426964 1.304380 8.888125 5.982037 17 C 6.029209 8.036134 2.305425 7.756021 7.344976 18 C 5.241767 7.365725 1.377540 6.858431 6.547684 19 C 8.243848 10.390910 6.482208 1.162479 9.105209 20 C 5.630263 7.867202 2.461140 5.389747 6.854101 21 C 6.547450 8.799063 3.730690 4.829850 7.727853 22 C 7.270602 9.521354 4.875023 3.508335 8.343784 23 C 7.190388 9.401673 5.085704 2.591206 8.170513 24 C 6.363482 8.533035 4.248314 3.508902 7.345115 25 C 5.530838 7.726987 2.867742 4.831009 6.645746 26 C 4.018073 4.363505 4.421555 11.335322 4.647520 27 C 4.390318 4.473172 5.177617 11.501027 4.770029 28 C 5.474346 5.047076 6.526876 12.814198 5.615347 29 C 6.166016 5.501318 7.202012 13.905233 6.287940 30 C 5.907628 5.408162 6.683548 13.778280 6.194970 31 C 4.902431 4.858708 5.358715 12.559596 5.424190 32 H 2.100209 2.150289 6.357007 9.658147 1.081901 33 H 3.230214 2.148926 6.155779 12.279171 3.145715 34 H 3.253741 5.037946 1.905806 8.155861 4.394678 35 H 5.082963 6.123449 3.320574 10.941011 6.138306 36 H 6.899140 8.925817 3.349426 7.712847 8.199206 37 H 6.919636 9.125020 4.072025 5.633691 8.124388 38 H 8.103957 10.335573 5.833616 3.490935 9.145909 39 H 6.619752 8.676856 4.888206 3.492330 7.480788 40 H 5.115357 7.205838 2.520770 5.645355 6.206870 41 H 4.181891 4.544958 4.920268 10.692402 4.576217 42 H 7.113272 6.226660 8.275347 14.906670 7.112554 43 H 6.704513 6.077653 7.445161 14.691767 6.963786 44 H 3.259601 3.955544 4.080068 10.965179 4.116278 45 H 2.520740 4.186082 2.760414 9.208955 3.749352 46 H 5.634850 6.959449 2.985547 9.629276 6.662829 47 H 6.634150 7.914830 3.468618 10.540033 7.738671 48 H 6.076901 6.932247 4.175798 11.318441 6.976684 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379856 1.552341 0.000000 14 C 4.787470 2.541636 1.563886 0.000000 15 C 5.883196 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965562 2.518997 1.503243 2.479218 17 C 7.206958 4.782684 4.811615 3.912248 4.669270 18 C 6.669431 4.379726 4.263873 3.667461 4.342949 19 C 10.374528 8.959096 8.918734 8.913584 9.256446 20 C 7.386179 5.359552 5.275989 4.929740 5.473930 21 C 8.379410 6.405360 6.522826 6.142210 6.763185 22 C 9.258889 7.483827 7.588408 7.339768 7.878734 23 C 9.256749 7.670944 7.619984 7.537286 7.927634 24 C 8.367857 6.824746 6.587830 6.593384 6.867893 25 C 7.390214 5.626455 5.332676 5.231825 5.558165 26 C 3.299745 2.514497 1.523586 2.534748 2.994842 27 C 3.724042 3.582628 2.532698 3.619726 3.661320 28 C 4.385385 4.722796 3.806959 4.766751 4.653911 29 C 4.687415 5.081946 4.350881 5.121835 5.093094 30 C 4.351612 4.392888 3.848361 4.420315 4.634199 31 C 3.660614 3.108406 2.562015 3.123686 3.613627 32 H 3.130601 4.456956 5.211545 6.628247 7.627543 33 H 1.081162 2.855913 3.585500 4.860576 5.904340 34 H 4.397159 2.661773 1.921872 2.470080 3.062070 35 H 4.899175 2.735812 2.167488 1.093491 2.153882 36 H 8.125455 5.740510 5.870899 4.948537 5.668866 37 H 8.625166 6.561829 6.816830 6.309126 7.040320 38 H 10.098568 8.346837 8.551265 8.271036 8.857012 39 H 8.615003 7.279931 6.928044 7.069132 7.210612 40 H 6.837122 5.136375 4.614028 4.607220 4.787250 41 H 4.018566 3.823988 2.724627 3.859938 3.813272 42 H 5.519596 6.129949 5.434746 6.172661 6.057185 43 H 4.996915 5.073693 4.697673 5.095517 5.347369 44 H 2.718991 1.091202 2.188457 2.810167 4.221129 45 H 3.299629 1.091391 2.176350 2.732535 4.175757 46 H 6.068708 4.220178 2.783012 2.168404 1.092503 47 H 6.834474 4.707049 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025724 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942209 3.762446 2.451167 2.423812 25 C 4.158058 3.762397 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749207 10.281021 6.755771 27 C 4.868255 7.229968 6.544739 10.512126 7.359890 28 C 6.122596 8.522756 7.897414 11.846389 8.739473 29 C 6.573671 8.983921 8.545613 12.897767 9.538757 30 C 5.869174 8.214644 7.958924 12.719568 9.088159 31 C 4.527890 6.852968 6.606901 11.479956 7.760436 32 H 6.768167 7.946676 7.060861 8.904279 7.157160 33 H 5.721261 7.616365 7.214065 11.287757 8.079093 34 H 2.423304 4.170785 3.155574 7.093352 3.768572 35 H 2.118879 4.261864 4.330362 9.796777 5.699574 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825940 2.737561 2.728298 4.581537 2.162646 38 H 6.862949 5.066134 4.646251 2.673963 3.406732 39 H 6.183335 5.881616 4.632053 2.674489 3.407301 40 H 3.779796 4.033578 2.685855 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746494 6.893092 42 H 7.638026 10.050815 9.622184 13.915198 10.609146 43 H 6.515044 8.776699 8.662096 13.614907 9.866105 44 H 3.376757 5.133187 5.001432 9.872540 6.121815 45 H 2.554182 3.920943 3.532048 8.118909 4.475640 46 H 2.763855 4.791720 4.182503 8.565507 5.078136 47 H 2.689340 4.480400 4.393027 9.430195 5.579025 48 H 3.434342 5.703699 5.399223 10.233790 6.521383 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070158 9.021937 7.912595 6.702596 27 C 8.693268 9.599854 9.351826 8.128876 7.044988 28 C 10.076028 10.982758 10.710328 9.465548 8.406258 29 C 10.839039 11.845419 11.699227 10.509100 9.368459 30 C 10.323055 11.429459 11.446184 10.350727 9.120971 31 C 8.969708 10.100021 10.178252 9.135219 7.873592 32 H 7.940309 8.389120 8.111495 7.339870 6.831485 33 H 9.098727 10.063317 10.119562 9.214577 8.156756 34 H 5.101014 5.995353 5.840107 4.722211 3.528046 35 H 6.800800 8.069984 8.397425 7.540835 6.166305 36 H 2.928287 4.248912 5.272149 5.287068 4.290795 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244093 9.036025 8.656749 7.381731 6.399169 42 H 11.916327 12.911655 12.736545 11.525841 10.407199 43 H 11.054651 12.213257 12.312937 11.263328 10.000933 44 H 7.088640 8.245733 8.555099 7.776976 6.541125 45 H 5.419284 6.517969 6.812298 6.091316 4.901686 46 H 6.433222 7.420215 7.299525 6.144471 4.914628 47 H 6.774057 7.930407 8.086446 7.124098 5.812649 48 H 7.825982 8.928250 8.927671 7.816081 6.534615 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600289 6.417955 7.181067 7.194813 33 H 3.148153 3.671637 4.080239 4.070591 3.593795 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039805 4.996902 5.053598 4.100529 36 H 7.294814 8.306223 9.593912 10.024529 9.210570 37 H 8.335446 9.139981 10.509778 11.159174 10.518735 38 H 10.049576 10.624844 12.009960 12.843245 12.381178 39 H 8.134070 8.165241 9.447512 10.583526 10.567218 40 H 5.881349 6.107126 7.445932 8.457194 8.301724 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986179 4.051227 45 H 3.459953 4.486551 5.711444 6.135349 5.431479 46 H 3.321368 3.651462 4.732498 5.438040 5.221051 47 H 4.004023 4.723065 5.635195 5.956286 5.402154 48 H 2.662844 3.187464 3.923783 4.232160 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462109 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431155 5.026046 4.972629 0.000000 35 H 2.829463 7.117590 4.766393 3.474560 0.000000 36 H 7.850877 8.751893 8.539368 5.213387 5.205143 37 H 9.141961 8.403492 9.278391 5.631069 6.814890 38 H 11.035674 9.149380 10.906111 7.019991 8.938925 39 H 9.429219 7.386056 9.487682 5.010176 8.078581 40 H 7.113766 6.459470 7.565901 2.740055 5.624280 41 H 3.368894 5.262458 4.235576 3.170676 4.520370 42 H 3.389605 7.960983 4.837565 6.929718 6.060490 43 H 2.135754 7.984214 4.096518 6.552613 4.572660 44 H 2.806491 5.154001 2.676840 3.641809 2.556949 45 H 4.104421 4.599069 3.786385 2.555049 3.024810 46 H 4.246075 7.405860 6.245126 2.639471 3.062180 47 H 4.424372 8.587224 6.821984 3.870942 2.512266 48 H 3.062522 7.870432 5.725289 3.736989 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305452 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301644 4.959094 4.305496 0.000000 40 H 4.763464 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801664 10.082781 7.316161 5.416170 42 H 11.087533 12.242303 13.914786 11.558745 9.475776 43 H 9.723456 11.167143 13.133750 11.532034 9.223417 44 H 6.023848 7.103685 9.055077 8.290357 6.096561 45 H 4.826082 5.525906 7.338664 6.660665 4.587154 46 H 5.803128 6.868271 8.444900 6.372289 4.036953 47 H 5.371106 6.958221 8.858577 7.544077 5.157603 48 H 6.700433 8.105732 9.917359 8.081563 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477584 5.986160 4.529482 0.000000 45 H 4.562592 7.194356 6.082832 1.772392 0.000000 46 H 3.490526 6.393202 6.056327 4.762127 4.404014 47 H 4.891516 6.870248 5.982048 4.903851 4.822663 48 H 3.550623 5.129054 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9589318069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000045 0.000010 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3639 725. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000097 0.000000563 0.000000258 2 9 0.000000330 0.000001091 0.000000635 3 9 -0.000000313 0.000000469 -0.000000062 4 8 -0.000000105 0.000000016 -0.000000135 5 7 0.000000622 -0.000000115 0.000000416 6 7 0.000000663 -0.000000485 0.000000283 7 7 0.000000956 -0.000000374 0.000000435 8 7 -0.000000120 -0.000000056 -0.000000018 9 7 -0.000000456 -0.000002012 -0.000001125 10 6 0.000000821 -0.000000828 0.000000380 11 6 0.000000715 -0.000000108 0.000000613 12 6 0.000000497 0.000000183 0.000000298 13 6 0.000000095 0.000000428 0.000000137 14 6 -0.000000146 0.000000603 0.000000096 15 6 -0.000000534 0.000000807 -0.000000028 16 6 -0.000000227 0.000000350 0.000000104 17 6 -0.000000024 0.000000108 -0.000000089 18 6 -0.000000096 -0.000000070 -0.000000148 19 6 -0.000000206 -0.000001847 -0.000000799 20 6 -0.000000223 -0.000000527 -0.000000369 21 6 -0.000000136 -0.000000709 -0.000000480 22 6 -0.000000241 -0.000001064 -0.000000488 23 6 -0.000000405 -0.000001258 -0.000000746 24 6 -0.000000447 -0.000001122 -0.000000937 25 6 -0.000000502 -0.000000700 -0.000000583 26 6 0.000000026 0.000000543 0.000000245 27 6 -0.000000128 0.000000391 0.000000037 28 6 -0.000000238 0.000000668 0.000000119 29 6 0.000000022 0.000000975 0.000000371 30 6 0.000000150 0.000001135 0.000000540 31 6 0.000000088 0.000000938 0.000000430 32 1 0.000000934 -0.000001042 0.000000237 33 1 0.000000840 0.000000254 0.000000719 34 1 -0.000000112 -0.000000195 -0.000000072 35 1 -0.000000024 0.000000895 0.000000334 36 1 -0.000000009 0.000000143 0.000000010 37 1 0.000000081 -0.000000570 -0.000000191 38 1 -0.000000042 -0.000001247 -0.000000510 39 1 -0.000000553 -0.000001297 -0.000000907 40 1 -0.000000477 -0.000000602 -0.000000552 41 1 -0.000000273 0.000000119 -0.000000129 42 1 -0.000000049 0.000001138 0.000000420 43 1 0.000000254 0.000001414 0.000000728 44 1 0.000000561 0.000000417 0.000000620 45 1 0.000000482 0.000000054 0.000000346 46 1 -0.000000686 0.000000552 -0.000000286 47 1 -0.000000693 0.000000969 -0.000000116 48 1 -0.000000574 0.000001005 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000050 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= 2.64D-11 DEPred=-8.86D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 Eigenvalues --- 0.00181 0.00295 0.00323 0.00409 0.00613 Eigenvalues --- 0.00816 0.00955 0.01142 0.01406 0.01638 Eigenvalues --- 0.01809 0.01929 0.02051 0.02071 0.02079 Eigenvalues --- 0.02139 0.02151 0.02179 0.02189 0.02194 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02275 0.02298 0.02419 Eigenvalues --- 0.02499 0.02541 0.03241 0.04657 0.04692 Eigenvalues --- 0.04920 0.05156 0.05478 0.05556 0.05595 Eigenvalues --- 0.05822 0.05967 0.06748 0.06908 0.07337 Eigenvalues --- 0.07444 0.08571 0.08615 0.09838 0.12780 Eigenvalues --- 0.15152 0.15572 0.15781 0.15851 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16085 0.16184 0.16908 0.18355 Eigenvalues --- 0.19008 0.19389 0.20974 0.22028 0.22101 Eigenvalues --- 0.22381 0.22971 0.23280 0.23422 0.24001 Eigenvalues --- 0.24343 0.24579 0.24802 0.24948 0.25017 Eigenvalues --- 0.25139 0.25262 0.25819 0.26140 0.27073 Eigenvalues --- 0.27817 0.29575 0.29833 0.30763 0.31532 Eigenvalues --- 0.33004 0.33721 0.34441 0.34507 0.34539 Eigenvalues --- 0.34613 0.34693 0.34798 0.35337 0.35419 Eigenvalues --- 0.35427 0.35463 0.35492 0.35498 0.35667 Eigenvalues --- 0.35824 0.35967 0.36081 0.36580 0.37087 Eigenvalues --- 0.40239 0.40393 0.41135 0.42226 0.42446 Eigenvalues --- 0.43008 0.44552 0.45512 0.45943 0.46729 Eigenvalues --- 0.46905 0.46961 0.47587 0.47769 0.48067 Eigenvalues --- 0.48315 0.49164 0.49354 0.51050 0.51654 Eigenvalues --- 0.52575 0.54020 0.54366 0.56525 0.59616 Eigenvalues --- 0.63436 0.67822 1.26585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.20499441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80646384D-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 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 -0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 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0.00001 3.14148 D30 0.92757 -0.00000 0.00000 0.00000 0.00000 0.92757 D31 3.04372 -0.00000 0.00000 0.00000 0.00000 3.04372 D32 -1.12588 0.00000 0.00000 0.00000 0.00000 -1.12588 D33 3.05590 0.00000 0.00000 0.00000 0.00000 3.05590 D34 -1.11114 -0.00000 0.00000 0.00000 0.00000 -1.11114 D35 1.00245 0.00000 0.00000 0.00000 0.00000 1.00245 D36 -1.13896 0.00000 0.00000 0.00000 0.00000 -1.13896 D37 0.97719 -0.00000 0.00000 0.00000 0.00000 0.97719 D38 3.09078 0.00000 0.00000 0.00000 0.00000 3.09078 D39 -1.05430 0.00000 0.00000 0.00000 0.00000 -1.05430 D40 1.07400 0.00000 0.00000 0.00000 0.00000 1.07400 D41 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D42 3.11854 0.00000 0.00000 -0.00000 -0.00000 3.11854 D43 -1.03635 0.00000 0.00000 -0.00000 -0.00000 -1.03635 D44 1.02803 0.00000 0.00000 0.00000 0.00000 1.02803 D45 1.01235 0.00000 0.00000 -0.00000 -0.00000 1.01235 D46 3.14066 0.00000 0.00000 -0.00000 -0.00000 3.14066 D47 -1.07815 0.00000 0.00000 0.00000 0.00000 -1.07815 D48 -0.01189 0.00000 0.00000 0.00000 0.00000 -0.01188 D49 -3.13819 0.00000 0.00000 0.00000 0.00000 -3.13819 D50 2.06933 -0.00000 0.00000 0.00000 0.00000 2.06933 D51 -1.05698 0.00000 0.00000 0.00000 0.00000 -1.05697 D52 -2.11151 0.00000 0.00000 0.00000 0.00000 -2.11150 D53 1.04537 0.00000 0.00000 0.00000 0.00000 1.04538 D54 1.00730 -0.00000 0.00000 -0.00000 -0.00000 1.00730 D55 3.10228 -0.00000 0.00000 -0.00000 -0.00000 3.10228 D56 -1.09027 -0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13037 -0.00000 0.00000 -0.00000 -0.00000 -1.13037 D58 0.96461 0.00000 0.00000 -0.00000 -0.00000 0.96461 D59 3.05524 0.00000 0.00000 -0.00000 -0.00000 3.05524 D60 3.08698 0.00000 0.00000 -0.00000 -0.00000 3.08698 D61 -1.10123 0.00000 0.00000 -0.00000 -0.00000 -1.10123 D62 0.98941 0.00000 0.00000 -0.00000 -0.00000 0.98941 D63 2.36322 0.00000 0.00000 0.00003 0.00003 2.36325 D64 -0.80573 0.00000 0.00000 0.00003 0.00003 -0.80570 D65 -1.77098 0.00000 0.00000 0.00003 0.00003 -1.77095 D66 1.34326 0.00000 0.00000 0.00003 0.00003 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D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11741 0.00000 0.00000 0.00000 0.00000 -3.11741 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D91 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13301 -0.00000 0.00000 -0.00000 -0.00000 -3.13301 D99 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D100 0.00485 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.542449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976596 6.695408 2 9 0 -1.994685 10.815173 2.800212 3 9 0 2.387063 9.360043 -0.035995 4 8 0 1.081028 8.426368 4.479683 5 7 0 1.111810 11.204115 5.090498 6 7 0 2.122543 10.931615 5.940634 7 7 0 2.691122 12.623231 4.552751 8 7 0 -0.489731 7.380862 6.490454 9 7 0 3.765553 4.212409 11.970374 10 6 0 3.042690 11.807392 5.578803 11 6 0 1.467811 12.209637 4.272007 12 6 0 -0.110345 10.433925 5.116222 13 6 0 -0.055251 9.193677 4.184280 14 6 0 -1.352910 8.342863 4.379056 15 6 0 -1.366173 7.118968 3.456157 16 6 0 -1.476046 7.894199 5.808489 17 6 0 -2.183975 7.277324 8.050519 18 6 0 -0.864702 7.031773 7.769184 19 6 0 2.980438 4.692462 11.260093 20 6 0 0.122869 6.437169 8.679375 21 6 0 -0.115387 6.360283 10.059250 22 6 0 0.815468 5.786651 10.908686 23 6 0 2.015181 5.282144 10.387272 24 6 0 2.268694 5.360163 9.011578 25 6 0 1.328053 5.933159 8.170866 26 6 0 0.069019 9.646632 2.734900 27 6 0 1.185415 9.289382 1.978346 28 6 0 1.299981 9.719853 0.665841 29 6 0 0.336206 10.505684 0.054442 30 6 0 -0.782280 10.869061 0.796892 31 6 0 -0.894949 10.438609 2.108473 32 1 0 4.000121 11.862348 6.079618 33 1 0 0.813076 12.606171 3.508466 34 1 0 0.897907 7.979753 5.329473 35 1 0 -2.211511 8.977342 4.142493 36 1 0 -2.733972 7.069963 8.957311 37 1 0 -1.029277 6.766955 10.479607 38 1 0 0.623748 5.734141 11.974932 39 1 0 3.197080 4.969532 8.608831 40 1 0 1.518904 5.987260 7.104934 41 1 0 1.958315 8.675342 2.423466 42 1 0 0.459787 10.823387 -0.974716 43 1 0 -1.569048 11.481960 0.371104 44 1 0 -0.941544 11.084402 4.839256 45 1 0 -0.251305 10.109624 6.148740 46 1 0 -0.485301 6.498879 3.638141 47 1 0 -2.260650 6.517205 3.635742 48 1 0 -1.365697 7.427322 2.407819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916362 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634441 4.241110 4.792580 0.000000 5 N 5.441409 3.879045 5.595337 2.844279 0.000000 6 N 5.931260 5.179514 6.185459 3.081460 1.348543 7 N 7.626813 5.319516 5.638921 4.495709 2.190271 8 N 2.553702 5.260919 7.401867 2.757457 4.375166 9 N 9.342805 12.683402 13.135877 9.004143 10.161644 10 C 7.211668 5.837826 6.159977 4.060481 2.081029 11 C 6.590669 4.012429 5.246340 3.808655 1.344522 12 C 4.083932 3.009981 5.825428 2.419677 1.444825 13 C 4.031227 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002822 5.874923 2.437448 3.842884 15 C 3.712537 3.806208 5.595026 2.957312 5.049742 16 C 1.734623 4.225021 7.157534 2.930453 4.262400 17 C 1.713046 6.333871 9.519654 4.973069 5.919765 18 C 2.540638 6.346783 8.770156 4.068363 5.337640 19 C 8.183164 11.567584 12.236829 7.970180 9.162822 20 C 3.979676 7.629909 9.467177 4.744723 6.048291 21 C 4.695247 8.721893 10.824730 6.068911 7.046788 22 C 6.069245 9.946373 11.620029 6.954905 7.955379 23 C 6.759228 10.210627 11.198752 6.757100 7.996352 24 C 6.292591 9.301323 9.893009 5.599129 7.131973 25 C 4.977814 7.982391 8.956428 4.461160 6.108879 26 C 5.260884 2.372472 3.623992 2.357430 3.010317 27 C 6.418402 3.621675 2.346598 2.648089 3.654738 28 C 7.588178 4.075548 1.343050 4.033167 4.670764 29 C 7.835393 3.614981 2.350891 4.945813 5.143076 30 C 6.922496 2.342247 3.607710 4.796000 4.704773 31 C 5.602190 1.352672 4.066159 3.684594 3.674990 32 H 7.999015 6.912942 6.801779 4.784021 3.123134 33 H 6.771976 3.404822 5.057468 4.299513 2.134907 34 H 4.096827 4.775338 5.736814 0.977314 3.240274 35 H 2.843565 2.286122 6.225199 3.355306 4.111167 36 H 2.447719 7.244516 10.599482 6.036821 6.843500 37 H 4.419104 8.734596 11.356644 6.573136 7.301721 38 H 6.765908 10.809651 12.669602 7.977215 8.806490 39 H 7.118195 9.739917 9.729631 5.785953 7.456343 40 H 4.922001 7.361024 7.944950 3.610115 5.607072 41 H 6.555293 4.510767 2.588742 2.249366 3.771514 42 H 8.869092 4.502731 2.595567 5.990168 6.112030 43 H 7.364218 2.554670 4.507669 5.765411 5.434784 44 H 4.146821 2.310690 6.149886 3.359350 2.072128 45 H 3.494294 3.840548 6.765634 2.719231 2.043495 46 H 4.204398 4.648736 5.471381 2.622364 5.176809 47 H 3.462194 4.386499 6.569978 3.940044 5.954572 48 H 4.608828 3.468015 4.877586 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442311 6.430782 0.000000 9 N 9.176327 11.265765 7.627323 0.000000 10 C 1.320824 1.357194 5.736137 9.952812 0.000000 11 C 2.201438 1.321502 5.663087 11.335790 2.085608 12 C 2.431695 3.599831 3.369516 10.035399 3.470162 13 C 3.293629 4.409101 2.965386 10.001742 4.286424 14 C 4.606402 5.891173 2.475586 10.044273 5.723954 15 C 5.734112 6.925393 3.169180 10.357345 6.776800 16 C 4.710966 6.426967 1.304381 8.888125 5.982040 17 C 6.029225 8.036148 2.305425 7.756020 7.344993 18 C 5.241755 7.365713 1.377540 6.858431 6.547672 19 C 8.243765 10.390824 6.482208 1.162479 9.105117 20 C 5.630226 7.867167 2.461140 5.389747 6.854064 21 C 6.547397 8.799008 3.730685 4.829851 7.727797 22 C 7.270533 9.521282 4.875020 3.508336 8.343710 23 C 7.190316 9.401600 5.085704 2.591206 8.170435 24 C 6.363422 8.532980 4.248317 3.508903 7.345051 25 C 5.530797 7.726951 2.867746 4.831009 6.645704 26 C 4.018068 4.363502 4.421550 11.335305 4.647514 27 C 4.390315 4.473171 5.177614 11.501017 4.770025 28 C 5.474342 5.047073 6.526873 12.814190 5.615341 29 C 6.166009 5.501311 7.202009 13.905221 6.287930 30 C 5.907621 5.408152 6.683545 13.778262 6.194960 31 C 4.902425 4.858701 5.358711 12.559575 5.424183 32 H 2.100209 2.150289 6.356986 9.658033 1.081901 33 H 3.230214 2.148926 6.155763 12.279098 3.145715 34 H 3.253727 5.037936 1.905804 8.155847 4.394664 35 H 5.082963 6.123449 3.320572 10.941005 6.138305 36 H 6.899162 8.925838 3.349426 7.712845 8.199229 37 H 6.919583 9.124963 4.072017 5.633692 8.124333 38 H 8.103881 10.335491 5.833611 3.490935 9.145825 39 H 6.619693 8.676801 4.888211 3.492330 7.480724 40 H 5.115332 7.205820 2.520779 5.645355 6.206846 41 H 4.181890 4.544962 4.920265 10.692396 4.576216 42 H 7.113265 6.226652 8.275345 14.906659 7.112543 43 H 6.704505 6.077641 7.445159 14.691747 6.963775 44 H 3.259602 3.955546 4.080049 10.965122 4.116280 45 H 2.520740 4.186082 2.760391 9.208893 3.749353 46 H 5.634844 6.959444 2.985565 9.629320 6.662822 47 H 6.634148 7.914828 3.468636 10.540080 7.738667 48 H 6.076896 6.932242 4.175810 11.318474 6.976677 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379856 1.552342 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883195 3.914314 2.559902 1.532918 0.000000 16 C 5.445189 2.965565 2.518999 1.503243 2.479218 17 C 7.206970 4.782694 4.811619 3.912248 4.669266 18 C 6.669419 4.379714 4.263869 3.667461 4.342958 19 C 10.374455 8.959045 8.918714 8.913585 9.256477 20 C 7.386146 5.359525 5.275978 4.929740 5.473948 21 C 8.379358 6.405318 6.522806 6.142205 6.763202 22 C 9.258824 7.483777 7.588387 7.339765 7.878757 23 C 9.256687 7.670898 7.619966 7.537287 7.927663 24 C 8.367811 6.824711 6.587819 6.593389 6.867923 25 C 7.390184 5.626431 5.332670 5.231831 5.558191 26 C 3.299744 2.514497 1.523586 2.534748 2.994841 27 C 3.724046 3.582630 2.532698 3.619723 3.661314 28 C 4.385388 4.722797 3.806959 4.766750 4.653906 29 C 4.687413 5.081946 4.350881 5.121835 5.093093 30 C 4.351606 4.392887 3.848361 4.420316 4.634201 31 C 3.660609 3.108405 2.562015 3.123688 3.613629 32 H 3.130601 4.456956 5.211540 6.628244 7.627536 33 H 1.081162 2.855913 3.585502 4.860578 5.904342 34 H 4.397152 2.661768 1.921872 2.470085 3.062079 35 H 4.899175 2.735814 2.167488 1.093491 2.153882 36 H 8.125473 5.740524 5.870905 4.948538 5.668860 37 H 8.625111 6.561783 6.816806 6.309116 7.040331 38 H 10.098493 8.346782 8.551239 8.271030 8.857035 39 H 8.614960 7.279901 6.928038 7.069141 7.210645 40 H 6.837110 5.136366 4.614032 4.607232 4.787276 41 H 4.018574 3.823990 2.724626 3.859933 3.813263 42 H 5.519593 6.129948 5.434746 6.172661 6.057184 43 H 4.996906 5.073691 4.697673 5.095520 5.347374 44 H 2.718992 1.091202 2.188458 2.810168 4.221130 45 H 3.299628 1.091391 2.176350 2.732538 4.175759 46 H 6.068706 4.220177 2.783010 2.168403 1.092503 47 H 6.834474 4.707050 3.511151 2.170146 1.092913 48 H 5.862977 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719455 3.025726 2.501354 3.715883 1.402402 22 C 5.975350 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541137 4.942206 3.762445 2.451167 2.423812 25 C 4.158061 3.762394 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749204 10.281006 6.755763 27 C 4.868255 7.229969 6.544737 10.512117 7.359885 28 C 6.122595 8.522756 7.897412 11.846382 8.739470 29 C 6.573672 8.983923 8.545612 12.897756 9.538752 30 C 5.869176 8.214648 7.958922 12.719552 9.088152 31 C 4.527893 6.852972 6.606898 11.479938 7.760427 32 H 6.768170 7.946693 7.060849 8.904175 7.157121 33 H 5.721264 7.616375 7.214054 11.287691 8.079064 34 H 2.423310 4.170791 3.155574 7.093339 3.768566 35 H 2.118879 4.261864 4.330360 9.796772 5.699571 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825932 2.737566 2.728297 4.581538 2.162645 38 H 6.862944 5.066137 4.646251 2.673963 3.406732 39 H 6.183340 5.881612 4.632053 2.674489 3.407301 40 H 3.779803 4.033573 2.685855 4.591070 2.151789 41 H 4.885018 7.125781 6.264778 9.746489 6.893089 42 H 7.638027 10.050817 9.622183 13.915189 10.609142 43 H 6.515047 8.776703 8.662094 13.614888 9.866097 44 H 3.376759 5.133195 5.001418 9.872486 6.121786 45 H 2.554187 3.920956 3.532033 8.118850 4.475606 46 H 2.763856 4.791716 4.182515 8.565549 5.078161 47 H 2.689339 4.480392 4.393039 9.430239 5.579050 48 H 3.434342 5.703696 5.399231 10.233821 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029956 9.070139 9.021923 7.912590 6.702595 27 C 8.693257 9.599842 9.351818 8.128876 7.044990 28 C 10.076017 10.982746 10.710322 9.465550 8.406262 29 C 10.839025 11.845403 11.699218 10.509100 9.368462 30 C 10.323037 11.429439 11.446171 10.350724 9.120972 31 C 8.969688 10.099999 10.178236 9.135213 7.873590 32 H 7.940251 8.389041 8.111409 7.339799 6.831438 33 H 9.098677 10.063256 10.119506 9.214538 8.156731 34 H 5.101003 5.995340 5.840096 4.722203 3.528042 35 H 6.800789 8.069974 8.397421 7.540836 6.166308 36 H 2.928293 4.248915 5.272147 5.287062 4.290788 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244084 9.036016 8.656745 7.381732 6.399172 42 H 11.916313 12.911641 12.736538 11.525842 10.407204 43 H 11.054631 12.213235 12.312922 11.263324 10.000934 44 H 7.088594 8.245680 8.555051 7.776941 6.541101 45 H 5.419236 6.517913 6.812244 6.091274 4.901655 46 H 6.433248 7.420248 7.299563 6.144509 4.914660 47 H 6.774084 7.930442 8.086486 7.124136 5.812680 48 H 7.825997 8.928271 8.927698 7.816111 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616947 5.600282 6.417945 7.181055 7.194801 33 H 3.148157 3.671647 4.080248 4.070593 3.593792 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039802 4.996900 5.053598 4.100531 36 H 7.294819 8.306224 9.593913 10.024532 9.210575 37 H 8.335423 9.139963 10.509760 11.159153 10.518709 38 H 10.049553 10.624827 12.009944 12.843223 12.381151 39 H 8.134070 8.165245 9.447520 10.583532 10.567220 40 H 5.881358 6.107137 7.445945 8.457208 8.301736 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929890 4.986181 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651454 4.732492 5.438038 5.221052 47 H 4.004021 4.723059 5.635190 5.956285 5.402157 48 H 2.662842 3.187458 3.923777 4.232159 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431157 5.026031 4.972626 0.000000 35 H 2.829465 7.117589 4.766394 3.474563 0.000000 36 H 7.850883 8.751918 8.539383 5.213393 5.205145 37 H 9.141934 8.403438 9.278335 5.631056 6.814873 38 H 11.035646 9.149292 10.906039 7.019976 8.938912 39 H 9.429218 7.385980 9.487647 5.010170 8.078587 40 H 7.113776 6.459440 7.565894 2.740059 5.624290 41 H 3.368894 5.262454 4.235588 3.170676 4.520366 42 H 3.389605 7.960970 4.837567 6.929719 6.060491 43 H 2.135754 7.984201 4.096511 6.552614 4.572663 44 H 2.806491 5.154003 2.676840 3.641804 2.556950 45 H 4.104421 4.599070 3.786384 2.555042 3.024813 46 H 4.246076 7.405850 6.245127 2.639481 3.062180 47 H 4.424375 8.587219 6.821986 3.870950 2.512267 48 H 3.062525 7.870423 5.725290 3.736997 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305468 0.000000 38 H 4.707944 2.456663 0.000000 39 H 6.301636 4.959095 4.305496 0.000000 40 H 4.763455 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801650 10.082769 7.316167 5.416180 42 H 11.087536 12.242282 13.914766 11.558753 9.475790 43 H 9.723462 11.167115 13.133721 11.532035 9.223429 44 H 6.023861 7.103633 9.055016 8.290328 6.096553 45 H 4.826100 5.525855 7.338602 6.660627 4.587138 46 H 5.803121 6.868291 8.444933 6.372330 4.036984 47 H 5.371095 6.958242 8.858613 7.544118 5.157631 48 H 6.700427 8.105740 9.917379 8.081597 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477587 5.986161 4.529481 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490514 6.393200 6.056330 4.762127 4.404014 47 H 4.891507 6.870248 5.982054 4.903853 4.822665 48 H 3.550614 5.129054 4.541987 4.412032 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724284 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599960314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000060 -0.000011 0.000007 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2855 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000037 0.000000611 0.000000215 2 9 0.000000308 0.000001040 0.000000648 3 9 -0.000000308 0.000000490 -0.000000064 4 8 -0.000000104 -0.000000070 -0.000000154 5 7 0.000000621 -0.000000023 0.000000284 6 7 0.000000728 -0.000000575 0.000000408 7 7 0.000000855 -0.000000446 0.000000490 8 7 -0.000000314 0.000000142 -0.000000294 9 7 -0.000000492 -0.000002042 -0.000001162 10 6 0.000000800 -0.000000695 0.000000285 11 6 0.000000918 -0.000000011 0.000000575 12 6 0.000000368 0.000000038 0.000000431 13 6 0.000000029 0.000000374 0.000000167 14 6 -0.000000170 0.000000525 0.000000155 15 6 -0.000000531 0.000000779 -0.000000129 16 6 0.000000077 0.000000462 0.000000036 17 6 -0.000000108 0.000000261 0.000000099 18 6 -0.000000193 -0.000000221 -0.000000074 19 6 -0.000000425 -0.000001683 -0.000000966 20 6 -0.000000180 -0.000000541 -0.000000359 21 6 -0.000000063 -0.000000725 -0.000000282 22 6 -0.000000088 -0.000001149 -0.000000598 23 6 -0.000000349 -0.000001325 -0.000000774 24 6 -0.000000453 -0.000001111 -0.000000669 25 6 -0.000000308 -0.000000761 -0.000000543 26 6 0.000000017 0.000000552 0.000000239 27 6 -0.000000158 0.000000448 0.000000070 28 6 -0.000000177 0.000000609 0.000000181 29 6 -0.000000047 0.000000980 0.000000326 30 6 0.000000131 0.000001122 0.000000514 31 6 0.000000200 0.000000904 0.000000526 32 1 0.000000871 -0.000001013 0.000000260 33 1 0.000000844 0.000000219 0.000000702 34 1 -0.000000218 -0.000000057 -0.000000133 35 1 -0.000000013 0.000000880 0.000000328 36 1 -0.000000035 0.000000103 0.000000058 37 1 0.000000015 -0.000000583 -0.000000176 38 1 -0.000000077 -0.000001274 -0.000000553 39 1 -0.000000596 -0.000001292 -0.000000931 40 1 -0.000000472 -0.000000602 -0.000000595 41 1 -0.000000249 0.000000173 -0.000000138 42 1 -0.000000054 0.000001140 0.000000404 43 1 0.000000234 0.000001399 0.000000717 44 1 0.000000630 0.000000460 0.000000554 45 1 0.000000450 0.000000003 0.000000363 46 1 -0.000000701 0.000000538 -0.000000298 47 1 -0.000000678 0.000000987 -0.000000115 48 1 -0.000000572 0.000000961 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000044 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= 1.82D-12 DEPred=-1.54D-11 R=-1.18D-01 Trust test=-1.18D-01 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 Eigenvalues --- 0.00176 0.00296 0.00323 0.00410 0.00608 Eigenvalues --- 0.00809 0.00961 0.01134 0.01408 0.01637 Eigenvalues --- 0.01808 0.01926 0.02045 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02190 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02275 0.02298 0.02421 Eigenvalues --- 0.02501 0.02534 0.03243 0.04668 0.04693 Eigenvalues --- 0.04919 0.05154 0.05481 0.05554 0.05596 Eigenvalues --- 0.05797 0.05968 0.06748 0.06923 0.07347 Eigenvalues --- 0.07445 0.08545 0.08606 0.09843 0.12781 Eigenvalues --- 0.15132 0.15580 0.15765 0.15848 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16017 0.16084 0.16181 0.16883 0.18367 Eigenvalues --- 0.19047 0.19374 0.20993 0.22024 0.22145 Eigenvalues --- 0.22393 0.22969 0.23280 0.23425 0.23993 Eigenvalues --- 0.24341 0.24572 0.24803 0.24945 0.25016 Eigenvalues --- 0.25137 0.25267 0.25813 0.26148 0.27046 Eigenvalues --- 0.27819 0.29581 0.29843 0.30763 0.31535 Eigenvalues --- 0.33034 0.33726 0.34445 0.34507 0.34547 Eigenvalues --- 0.34631 0.34694 0.34799 0.35337 0.35419 Eigenvalues --- 0.35427 0.35467 0.35491 0.35498 0.35668 Eigenvalues --- 0.35827 0.35968 0.36094 0.36626 0.37086 Eigenvalues --- 0.40306 0.40389 0.41112 0.42207 0.42449 Eigenvalues --- 0.43011 0.44520 0.45510 0.46009 0.46741 Eigenvalues --- 0.46891 0.46964 0.47587 0.47757 0.48064 Eigenvalues --- 0.48310 0.49184 0.49324 0.50997 0.51666 Eigenvalues --- 0.52591 0.54016 0.54378 0.56526 0.59621 Eigenvalues --- 0.63464 0.67889 1.26590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.88038237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76398293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 -0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27972 -0.00000 0.00000 0.00001 0.00001 1.27973 D6 -0.82494 -0.00000 0.00000 0.00001 0.00001 -0.82493 D7 -2.92424 -0.00000 0.00000 0.00001 0.00001 -2.92424 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 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0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000029 0.000004 NO Predicted change in Energy=-1.135423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976645 6.695430 2 9 0 -1.994690 10.815156 2.800197 3 9 0 2.387073 9.360035 -0.035990 4 8 0 1.081035 8.426386 4.479693 5 7 0 1.111802 11.204140 5.090484 6 7 0 2.122533 10.931656 5.940628 7 7 0 2.691107 12.623261 4.552730 8 7 0 -0.489725 7.380870 6.490464 9 7 0 3.765531 4.212331 11.970357 10 6 0 3.042675 11.807435 5.578793 11 6 0 1.467800 12.209656 4.271984 12 6 0 -0.110349 10.433943 5.116213 13 6 0 -0.055247 9.193688 4.184282 14 6 0 -1.352902 8.342869 4.379064 15 6 0 -1.366159 7.118965 3.456177 16 6 0 -1.476036 7.894218 5.808502 17 6 0 -2.183961 7.277367 8.050540 18 6 0 -0.864694 7.031792 7.769197 19 6 0 2.980422 4.692402 11.260081 20 6 0 0.122872 6.437169 8.679382 21 6 0 -0.115393 6.360254 10.059254 22 6 0 0.815456 5.786602 10.908684 23 6 0 2.015172 5.282105 10.387266 24 6 0 2.268694 5.360153 9.011577 25 6 0 1.328059 5.933169 8.170870 26 6 0 0.069022 9.646631 2.734898 27 6 0 1.185422 9.289383 1.978349 28 6 0 1.299987 9.719842 0.665840 29 6 0 0.336205 10.505659 0.054432 30 6 0 -0.782284 10.869035 0.796877 31 6 0 -0.894951 10.438594 2.108463 32 1 0 4.000103 11.862404 6.079612 33 1 0 0.813065 12.606176 3.508435 34 1 0 0.897912 7.979772 5.329483 35 1 0 -2.211506 8.977342 4.142496 36 1 0 -2.733956 7.070020 8.957336 37 1 0 -1.029286 6.766915 10.479615 38 1 0 0.623728 5.734068 11.974927 39 1 0 3.197081 4.969530 8.608826 40 1 0 1.518916 5.987291 7.104940 41 1 0 1.958327 8.675354 2.423476 42 1 0 0.459785 10.823352 -0.974729 43 1 0 -1.569057 11.481922 0.371082 44 1 0 -0.941550 11.084413 4.839239 45 1 0 -0.251310 10.109650 6.148734 46 1 0 -0.485286 6.498881 3.638168 47 1 0 -2.260634 6.517201 3.635767 48 1 0 -1.365683 7.427309 2.407836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441386 3.879049 5.595336 2.844280 0.000000 6 N 5.931236 5.179518 6.185462 3.081465 1.348543 7 N 7.626789 5.319522 5.638921 4.495711 2.190271 8 N 2.553702 5.260923 7.401869 2.757461 4.375183 9 N 9.342805 12.683425 13.135881 9.004156 10.161708 10 C 7.211643 5.837830 6.159982 4.060486 2.081029 11 C 6.590646 4.012434 5.246336 3.808655 1.344522 12 C 4.083911 3.009983 5.825427 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002818 5.874925 2.437447 3.842884 15 C 3.712549 3.806203 5.595031 2.957312 5.049743 16 C 1.734623 4.225018 7.157535 2.930451 4.262398 17 C 1.713046 6.333867 9.519655 4.973066 5.919757 18 C 2.540638 6.346787 8.770157 4.068365 5.337652 19 C 8.183165 11.567605 12.236833 7.970192 9.162881 20 C 3.979676 7.629919 9.467178 4.744729 6.048320 21 C 4.695248 8.721916 10.824739 6.068924 7.046837 22 C 6.069246 9.946398 11.620038 6.954920 7.955437 23 C 6.759229 10.210645 11.198754 6.757110 7.996404 24 C 6.292592 9.301330 9.893004 5.599133 7.132008 25 C 4.977815 7.982393 8.956421 4.461160 6.108902 26 C 5.260877 2.372472 3.623992 2.357430 3.010318 27 C 6.418400 3.621675 2.346598 2.648090 3.654737 28 C 7.588176 4.075548 1.343050 4.033168 4.670763 29 C 7.835389 3.614981 2.350891 4.945814 5.143078 30 C 6.922488 2.342247 3.607710 4.796000 4.704776 31 C 5.602181 1.352672 4.066159 3.684594 3.674993 32 H 7.998990 6.912947 6.801787 4.784028 3.123134 33 H 6.771955 3.404827 5.057458 4.299510 2.134907 34 H 4.096819 4.775337 5.736814 0.977314 3.240280 35 H 2.843562 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244509 10.599482 6.036818 6.843489 37 H 4.419105 8.734627 11.356660 6.573154 7.301777 38 H 6.765908 10.809683 12.669616 7.977233 8.806557 39 H 7.118196 9.739918 9.729620 5.785953 7.456372 40 H 4.922003 7.361014 7.944935 3.610104 5.607075 41 H 6.555293 4.510767 2.588742 2.249368 3.771511 42 H 8.869087 4.502731 2.595567 5.990168 6.112032 43 H 7.364209 2.554670 4.507669 5.765411 5.434788 44 H 4.146798 2.310692 6.149884 3.359350 2.072128 45 H 3.494268 3.840549 6.765634 2.719231 2.043495 46 H 4.204410 4.648733 5.471388 2.622365 5.176811 47 H 3.462213 4.386493 6.569984 3.940044 5.954572 48 H 4.608839 3.468011 4.877591 3.358151 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442329 6.430798 0.000000 9 N 9.176404 11.265847 7.627324 0.000000 10 C 1.320824 1.357194 5.736155 9.952900 0.000000 11 C 2.201438 1.321502 5.663102 11.335859 2.085608 12 C 2.431695 3.599831 3.369532 10.035446 3.470162 13 C 3.293632 4.409103 2.965393 10.001761 4.286427 14 C 4.606403 5.891173 2.475586 10.044273 5.723956 15 C 5.734115 6.925396 3.169169 10.357318 6.776804 16 C 4.710964 6.426965 1.304380 8.888125 5.982038 17 C 6.029216 8.036139 2.305425 7.756021 7.344983 18 C 5.241768 7.365725 1.377540 6.858431 6.547685 19 C 8.243836 10.390899 6.482208 1.162479 9.105197 20 C 5.630260 7.867199 2.461140 5.389747 6.854098 21 C 6.547450 8.799063 3.730690 4.829850 7.727853 22 C 7.270599 9.521350 4.875023 3.508335 8.343780 23 C 7.190379 9.401663 5.085705 2.591206 8.170503 24 C 6.363468 8.533023 4.248315 3.508903 7.345100 25 C 5.530827 7.726977 2.867742 4.831009 6.645734 26 C 4.018072 4.363504 4.421555 11.335320 4.647518 27 C 4.390318 4.473172 5.177617 11.501027 4.770029 28 C 5.474346 5.047075 6.526876 12.814199 5.615346 29 C 6.166015 5.501316 7.202011 13.905233 6.287938 30 C 5.907627 5.408159 6.683548 13.778279 6.194968 31 C 4.902429 4.858706 5.358714 12.559594 5.424188 32 H 2.100209 2.150289 6.357004 9.658132 1.081901 33 H 3.230214 2.148926 6.155776 12.279161 3.145715 34 H 3.253738 5.037944 1.905806 8.155859 4.394675 35 H 5.082963 6.123449 3.320573 10.941010 6.138305 36 H 6.899148 8.925824 3.349426 7.712847 8.199215 37 H 6.919640 9.125024 4.072025 5.633691 8.124393 38 H 8.103956 10.335572 5.833616 3.490935 9.145908 39 H 6.619734 8.676838 4.888206 3.492330 7.480768 40 H 5.115342 7.205825 2.520771 5.645355 6.206855 41 H 4.181892 4.544959 4.920268 10.692403 4.576218 42 H 7.113271 6.226658 8.275347 14.906670 7.112552 43 H 6.704511 6.077649 7.445161 14.691765 6.963783 44 H 3.259601 3.955545 4.080064 10.965170 4.116279 45 H 2.520740 4.186082 2.760410 9.208945 3.749352 46 H 5.634850 6.959448 2.985551 9.629284 6.662828 47 H 6.634150 7.914830 3.468622 10.540041 7.738670 48 H 6.076900 6.932246 4.175800 11.318447 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379856 1.552341 0.000000 14 C 4.787470 2.541637 1.563886 0.000000 15 C 5.883196 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965563 2.518998 1.503243 2.479218 17 C 7.206963 4.782688 4.811617 3.912248 4.669268 18 C 6.669431 4.379725 4.263873 3.667461 4.342950 19 C 10.374518 8.959088 8.918732 8.913584 9.256451 20 C 7.386175 5.359549 5.275988 4.929740 5.473933 21 C 8.379409 6.405359 6.522826 6.142210 6.763186 22 C 9.258885 7.483823 7.588408 7.339769 7.878737 23 C 9.256741 7.670937 7.619982 7.537286 7.927639 24 C 8.367846 6.824737 6.587826 6.593384 6.867899 25 C 7.390205 5.626448 5.332673 5.231826 5.558171 26 C 3.299744 2.514497 1.523586 2.534748 2.994842 27 C 3.724042 3.582629 2.532698 3.619725 3.661318 28 C 4.385385 4.722797 3.806959 4.766751 4.653910 29 C 4.687414 5.081946 4.350881 5.121834 5.093094 30 C 4.351610 4.392888 3.848361 4.420315 4.634199 31 C 3.660612 3.108406 2.562015 3.123686 3.613627 32 H 3.130601 4.456956 5.211544 6.628247 7.627542 33 H 1.081162 2.855913 3.585500 4.860576 5.904340 34 H 4.397157 2.661772 1.921872 2.470081 3.062072 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125462 5.740515 5.870902 4.948537 5.668864 37 H 8.625169 6.561830 6.816831 6.309126 7.040320 38 H 10.098565 8.346835 8.551265 8.271036 8.857015 39 H 8.614989 7.279921 6.928040 7.069133 7.210619 40 H 6.837111 5.136366 4.614024 4.607221 4.787257 41 H 4.018568 3.823989 2.724627 3.859937 3.813270 42 H 5.519595 6.129949 5.434746 6.172661 6.057184 43 H 4.996912 5.073693 4.697673 5.095518 5.347370 44 H 2.718992 1.091202 2.188457 2.810167 4.221129 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068707 4.220178 2.783012 2.168404 1.092503 47 H 6.834474 4.707049 3.511151 2.170146 1.092913 48 H 5.862978 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025724 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762397 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749207 10.281020 6.755771 27 C 4.868255 7.229969 6.544740 10.512126 7.359890 28 C 6.122595 8.522756 7.897414 11.846390 8.739474 29 C 6.573671 8.983921 8.545614 12.897767 9.538757 30 C 5.869174 8.214645 7.958924 12.719566 9.088158 31 C 4.527891 6.852969 6.606901 11.479954 7.760435 32 H 6.768168 7.946683 7.060862 8.904265 7.157157 33 H 5.721261 7.616369 7.214065 11.287748 8.079090 34 H 2.423305 4.170787 3.155575 7.093351 3.768572 35 H 2.118879 4.261864 4.330362 9.796777 5.699574 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825940 2.737561 2.728298 4.581537 2.162646 38 H 6.862949 5.066134 4.646251 2.673963 3.406732 39 H 6.183336 5.881616 4.632053 2.674489 3.407301 40 H 3.779797 4.033579 2.685855 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746495 6.893093 42 H 7.638026 10.050815 9.622184 13.915198 10.609146 43 H 6.515044 8.776700 8.662096 13.614905 9.866104 44 H 3.376757 5.133190 5.001431 9.872532 6.121811 45 H 2.554183 3.920948 3.532047 8.118900 4.475635 46 H 2.763856 4.791718 4.182505 8.565515 5.078140 47 H 2.689340 4.480396 4.393028 9.430202 5.579029 48 H 3.434342 5.703698 5.399224 10.233796 6.521385 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070157 9.021936 7.912593 6.702594 27 C 8.693270 9.599855 9.351826 8.128875 7.044987 28 C 10.076029 10.982759 10.710328 9.465548 8.406258 29 C 10.839040 11.845419 11.699226 10.509099 9.368458 30 C 10.323055 11.429458 11.446183 10.350726 9.120970 31 C 8.969707 10.100020 10.178251 9.135217 7.873590 32 H 7.940310 8.389117 8.111484 7.339854 6.831473 33 H 9.098725 10.063313 10.119555 9.214568 8.156748 34 H 5.101015 5.995354 5.840106 4.722208 3.528044 35 H 6.800799 8.069983 8.397425 7.540835 6.166305 36 H 2.928287 4.248912 5.272149 5.287068 4.290795 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244095 9.036027 8.656750 7.381731 6.399169 42 H 11.916327 12.911656 12.736545 11.525840 10.407199 43 H 11.054651 12.213256 12.312935 11.263327 10.000932 44 H 7.088637 8.245728 8.555092 7.776967 6.541117 45 H 5.419282 6.517964 6.812290 6.091306 4.901677 46 H 6.433225 7.420220 7.299531 6.144479 4.914635 47 H 6.774059 7.930411 8.086453 7.124106 5.812656 48 H 7.825984 8.928253 8.927675 7.816087 6.534621 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616953 5.600288 6.417953 7.181065 7.194810 33 H 3.148153 3.671638 4.080240 4.070590 3.593793 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294816 8.306223 9.593912 10.024530 9.210571 37 H 8.335447 9.139983 10.509779 11.159175 10.518735 38 H 10.049576 10.624845 12.009962 12.843245 12.381177 39 H 8.134068 8.165239 9.447511 10.583524 10.567216 40 H 5.881346 6.107124 7.445931 8.457193 8.301723 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321367 3.651460 4.732497 5.438040 5.221052 47 H 4.004022 4.723064 5.635193 5.956285 5.402155 48 H 2.662844 3.187462 3.923781 4.232159 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462106 0.000000 33 H 3.094456 4.161893 0.000000 34 H 4.431156 5.026044 4.972628 0.000000 35 H 2.829463 7.117590 4.766393 3.474560 0.000000 36 H 7.850878 8.751902 8.539373 5.213389 5.205143 37 H 9.141961 8.403498 9.278392 5.631071 6.814889 38 H 11.035673 9.149380 10.906108 7.019992 8.938924 39 H 9.429216 7.386033 9.487670 5.010172 8.078582 40 H 7.113765 6.459454 7.565892 2.740050 5.624281 41 H 3.368894 5.262458 4.235578 3.170677 4.520369 42 H 3.389605 7.960980 4.837565 6.929719 6.060490 43 H 2.135754 7.984210 4.096515 6.552613 4.572660 44 H 2.806491 5.154001 2.676840 3.641807 2.556949 45 H 4.104421 4.599069 3.786385 2.555047 3.024811 46 H 4.246076 7.405858 6.245125 2.639474 3.062180 47 H 4.424373 8.587223 6.821984 3.870944 2.512267 48 H 3.062523 7.870430 5.725288 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305452 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301644 4.959095 4.305496 0.000000 40 H 4.763465 4.299950 4.958050 2.472599 0.000000 41 H 8.202801 8.801667 10.082784 7.316160 5.416168 42 H 11.087533 12.242304 13.914787 11.558744 9.475775 43 H 9.723457 11.167143 13.133749 11.532032 9.223416 44 H 6.023852 7.103684 9.055073 8.290347 6.096553 45 H 4.826088 5.525907 7.338661 6.660652 4.587143 46 H 5.803125 6.868272 8.444904 6.372298 4.036962 47 H 5.371102 6.958220 8.858580 7.544087 5.157612 48 H 6.700431 8.105732 9.917361 8.081570 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562592 7.194356 6.082832 1.772392 0.000000 46 H 3.490523 6.393202 6.056328 4.762127 4.404014 47 H 4.891514 6.870247 5.982049 4.903852 4.822663 48 H 3.550621 5.129054 4.541984 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9590125041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000055 0.000008 -0.000004 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 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 4.14D-15 for 2855 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000146 0.000000580 0.000000270 2 9 0.000000335 0.000001084 0.000000633 3 9 -0.000000331 0.000000481 -0.000000046 4 8 -0.000000073 0.000000035 -0.000000182 5 7 0.000000666 -0.000000256 0.000000528 6 7 0.000000555 -0.000000395 0.000000125 7 7 0.000001090 -0.000000341 0.000000500 8 7 -0.000000111 -0.000000098 0.000000061 9 7 -0.000000376 -0.000002062 -0.000001068 10 6 0.000000842 -0.000000833 0.000000399 11 6 0.000000621 -0.000000187 0.000000655 12 6 0.000000585 0.000000250 0.000000317 13 6 0.000000056 0.000000432 0.000000157 14 6 -0.000000128 0.000000647 0.000000055 15 6 -0.000000548 0.000000804 -0.000000029 16 6 -0.000000206 0.000000290 0.000000112 17 6 0.000000025 0.000000103 -0.000000097 18 6 -0.000000110 -0.000000042 -0.000000200 19 6 -0.000000553 -0.000001634 -0.000001075 20 6 -0.000000238 -0.000000509 -0.000000375 21 6 -0.000000120 -0.000000713 -0.000000461 22 6 -0.000000053 -0.000001142 -0.000000551 23 6 -0.000000270 -0.000001344 -0.000000678 24 6 -0.000000484 -0.000001153 -0.000000726 25 6 -0.000000456 -0.000000731 -0.000000550 26 6 0.000000006 0.000000546 0.000000260 27 6 -0.000000082 0.000000375 0.000000010 28 6 -0.000000214 0.000000658 0.000000107 29 6 0.000000006 0.000000987 0.000000387 30 6 0.000000163 0.000001118 0.000000542 31 6 0.000000037 0.000000972 0.000000400 32 1 0.000000934 -0.000001028 0.000000231 33 1 0.000000804 0.000000281 0.000000659 34 1 -0.000000132 -0.000000223 -0.000000031 35 1 -0.000000033 0.000000906 0.000000327 36 1 -0.000000000 0.000000155 0.000000006 37 1 0.000000072 -0.000000550 -0.000000189 38 1 -0.000000056 -0.000001229 -0.000000535 39 1 -0.000000600 -0.000001282 -0.000000916 40 1 -0.000000486 -0.000000599 -0.000000572 41 1 -0.000000265 0.000000122 -0.000000122 42 1 -0.000000048 0.000001134 0.000000420 43 1 0.000000257 0.000001402 0.000000735 44 1 0.000000531 0.000000420 0.000000590 45 1 0.000000475 0.000000041 0.000000343 46 1 -0.000000668 0.000000544 -0.000000277 47 1 -0.000000699 0.000000972 -0.000000109 48 1 -0.000000572 0.000001015 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000600 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 0.000000049 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= -4.09D-12 DEPred=-1.14D-11 R= 3.60D-01 Trust test= 3.60D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 Eigenvalues --- 0.00181 0.00292 0.00323 0.00408 0.00612 Eigenvalues --- 0.00817 0.00955 0.01143 0.01406 0.01637 Eigenvalues --- 0.01809 0.01929 0.02051 0.02069 0.02079 Eigenvalues --- 0.02139 0.02151 0.02180 0.02190 0.02194 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02251 0.02262 0.02275 0.02298 0.02419 Eigenvalues --- 0.02500 0.02549 0.03239 0.04657 0.04690 Eigenvalues --- 0.04929 0.05156 0.05480 0.05554 0.05596 Eigenvalues --- 0.05828 0.05969 0.06745 0.06909 0.07345 Eigenvalues --- 0.07440 0.08554 0.08618 0.09840 0.12780 Eigenvalues --- 0.15130 0.15573 0.15778 0.15854 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16017 0.16085 0.16178 0.16903 0.18383 Eigenvalues --- 0.19020 0.19355 0.20960 0.22026 0.22133 Eigenvalues --- 0.22393 0.22968 0.23276 0.23422 0.23988 Eigenvalues --- 0.24343 0.24575 0.24802 0.24947 0.25016 Eigenvalues --- 0.25139 0.25258 0.25810 0.26147 0.27064 Eigenvalues --- 0.27806 0.29577 0.29836 0.30755 0.31531 Eigenvalues --- 0.33013 0.33717 0.34444 0.34507 0.34540 Eigenvalues --- 0.34621 0.34689 0.34800 0.35337 0.35419 Eigenvalues --- 0.35428 0.35465 0.35492 0.35498 0.35668 Eigenvalues --- 0.35824 0.35967 0.36093 0.36609 0.37096 Eigenvalues --- 0.40279 0.40368 0.41079 0.42199 0.42447 Eigenvalues --- 0.43002 0.44574 0.45508 0.46000 0.46748 Eigenvalues --- 0.46884 0.46961 0.47586 0.47780 0.48060 Eigenvalues --- 0.48302 0.49215 0.49359 0.50988 0.51660 Eigenvalues --- 0.52558 0.54023 0.54365 0.56522 0.59611 Eigenvalues --- 0.63426 0.67872 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.45586048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80778253D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 -0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 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0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.470925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976596 6.695408 2 9 0 -1.994685 10.815170 2.800211 3 9 0 2.387067 9.360047 -0.035993 4 8 0 1.081028 8.426368 4.479683 5 7 0 1.111807 11.204116 5.090499 6 7 0 2.122541 10.931616 5.940634 7 7 0 2.691116 12.623236 4.552756 8 7 0 -0.489730 7.380860 6.490453 9 7 0 3.765551 4.212406 11.970373 10 6 0 3.042686 11.807395 5.578806 11 6 0 1.467806 12.209641 4.272011 12 6 0 -0.110347 10.433924 5.116222 13 6 0 -0.055251 9.193677 4.184280 14 6 0 -1.352909 8.342861 4.379055 15 6 0 -1.366171 7.118966 3.456155 16 6 0 -1.476045 7.894197 5.808488 17 6 0 -2.183974 7.277326 8.050519 18 6 0 -0.864701 7.031773 7.769184 19 6 0 2.980437 4.692459 11.260092 20 6 0 0.122870 6.437169 8.679374 21 6 0 -0.115380 6.360296 10.059251 22 6 0 0.815475 5.786663 10.908687 23 6 0 2.015180 5.282142 10.387271 24 6 0 2.268688 5.360148 9.011576 25 6 0 1.328048 5.933146 8.170863 26 6 0 0.069020 9.646632 2.734900 27 6 0 1.185416 9.289384 1.978347 28 6 0 1.299984 9.719856 0.665842 29 6 0 0.336208 10.505685 0.054442 30 6 0 -0.782279 10.869061 0.796892 31 6 0 -0.894949 10.438608 2.108472 32 1 0 4.000117 11.862352 6.079620 33 1 0 0.813069 12.606175 3.508471 34 1 0 0.897908 7.979752 5.329473 35 1 0 -2.211510 8.977340 4.142491 36 1 0 -2.733970 7.069965 8.957311 37 1 0 -1.029265 6.766980 10.479609 38 1 0 0.623759 5.734164 11.974935 39 1 0 3.197068 4.969507 8.608827 40 1 0 1.518894 5.987237 7.104930 41 1 0 1.958318 8.675345 2.423467 42 1 0 0.459789 10.823388 -0.974716 43 1 0 -1.569048 11.481959 0.371103 44 1 0 -0.941546 11.084400 4.839255 45 1 0 -0.251308 10.109623 6.148740 46 1 0 -0.485299 6.498878 3.638141 47 1 0 -2.260647 6.517203 3.635740 48 1 0 -1.365694 7.427320 2.407818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916361 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634440 4.241110 4.792580 0.000000 5 N 5.441406 3.879045 5.595337 2.844279 0.000000 6 N 5.931257 5.179514 6.185456 3.081459 1.348543 7 N 7.626810 5.319516 5.638924 4.495712 2.190271 8 N 2.553702 5.260919 7.401867 2.757457 4.375166 9 N 9.342804 12.683402 13.135877 9.004142 10.161645 10 C 7.211665 5.837826 6.159977 4.060482 2.081029 11 C 6.590665 4.012429 5.246343 3.808658 1.344522 12 C 4.083929 3.009981 5.825427 2.419677 1.444825 13 C 4.031226 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002822 5.874924 2.437447 3.842884 15 C 3.712539 3.806208 5.595028 2.957311 5.049742 16 C 1.734623 4.225021 7.157535 2.930453 4.262400 17 C 1.713046 6.333870 9.519654 4.973068 5.919761 18 C 2.540638 6.346782 8.770156 4.068362 5.337638 19 C 8.183164 11.567584 12.236829 7.970180 9.162823 20 C 3.979676 7.629908 9.467177 4.744722 6.048290 21 C 4.695248 8.721889 10.824726 6.068906 7.046777 22 C 6.069245 9.946370 11.620025 6.954902 7.955371 23 C 6.759228 10.210627 11.198751 6.757099 7.996352 24 C 6.292590 9.301326 9.893013 5.599133 7.131982 25 C 4.977814 7.982395 8.956431 4.461165 6.108889 26 C 5.260883 2.372472 3.623992 2.357430 3.010317 27 C 6.418402 3.621675 2.346598 2.648089 3.654738 28 C 7.588178 4.075548 1.343050 4.033167 4.670763 29 C 7.835393 3.614981 2.350891 4.945813 5.143075 30 C 6.922495 2.342247 3.607710 4.796000 4.704773 31 C 5.602189 1.352672 4.066159 3.684594 3.674990 32 H 7.999012 6.912942 6.801778 4.784021 3.123134 33 H 6.771972 3.404823 5.057473 4.299516 2.134907 34 H 4.096826 4.775338 5.736814 0.977314 3.240275 35 H 2.843565 2.286122 6.225199 3.355306 4.111167 36 H 2.447720 7.244514 10.599482 6.036820 6.843496 37 H 4.419105 8.734588 11.356637 6.573128 7.301703 38 H 6.765908 10.809645 12.669596 7.977209 8.806476 39 H 7.118194 9.739923 9.729638 5.785961 7.456359 40 H 4.922000 7.361031 7.944958 3.610126 5.607092 41 H 6.555293 4.510767 2.588742 2.249366 3.771514 42 H 8.869091 4.502731 2.595567 5.990168 6.112030 43 H 7.364217 2.554670 4.507669 5.765411 5.434784 44 H 4.146818 2.310690 6.149886 3.359350 2.072128 45 H 3.494290 3.840548 6.765634 2.719231 2.043495 46 H 4.204399 4.648737 5.471383 2.622364 5.176809 47 H 3.462196 4.386499 6.569980 3.940044 5.954572 48 H 4.608830 3.468015 4.877587 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442311 6.430783 0.000000 9 N 9.176329 11.265768 7.627322 0.000000 10 C 1.320824 1.357194 5.736138 9.952815 0.000000 11 C 2.201438 1.321502 5.663088 11.335792 2.085608 12 C 2.431695 3.599831 3.369517 10.035400 3.470162 13 C 3.293628 4.409103 2.965386 10.001741 4.286425 14 C 4.606401 5.891174 2.475586 10.044272 5.723954 15 C 5.734111 6.925395 3.169179 10.357343 6.776800 16 C 4.710965 6.426967 1.304381 8.888124 5.982040 17 C 6.029222 8.036144 2.305425 7.756019 7.344989 18 C 5.241753 7.365711 1.377540 6.858430 6.547671 19 C 8.243766 10.390827 6.482207 1.162479 9.105119 20 C 5.630225 7.867166 2.461140 5.389747 6.854063 21 C 6.547386 8.798996 3.730684 4.829850 7.727785 22 C 7.270524 9.521272 4.875019 3.508335 8.343699 23 C 7.190317 9.401602 5.085704 2.591206 8.170436 24 C 6.363434 8.532993 4.248318 3.508902 7.345065 25 C 5.530809 7.726964 2.867747 4.831009 6.645717 26 C 4.018067 4.363504 4.421550 11.335305 4.647514 27 C 4.390313 4.473174 5.177614 11.501017 4.770025 28 C 5.474340 5.047076 6.526873 12.814190 5.615340 29 C 6.166008 5.501313 7.202009 13.905221 6.287930 30 C 5.907620 5.408153 6.683545 13.778262 6.194960 31 C 4.902424 4.858702 5.358711 12.559575 5.424183 32 H 2.100209 2.150289 6.356987 9.658036 1.081901 33 H 3.230214 2.148926 6.155764 12.279100 3.145715 34 H 3.253727 5.037939 1.905803 8.155846 4.394666 35 H 5.082963 6.123449 3.320572 10.941005 6.138305 36 H 6.899158 8.925833 3.349426 7.712844 8.199225 37 H 6.919564 9.124942 4.072015 5.633692 8.124311 38 H 8.103866 10.335474 5.833610 3.490935 9.145808 39 H 6.619713 8.676824 4.888212 3.492330 7.480747 40 H 5.115355 7.205844 2.520781 5.645355 6.206870 41 H 4.181888 4.544965 4.920265 10.692396 4.576216 42 H 7.113263 6.226654 8.275345 14.906659 7.112543 43 H 6.704504 6.077642 7.445158 14.691746 6.963775 44 H 3.259602 3.955544 4.080049 10.965123 4.116280 45 H 2.520742 4.186082 2.760391 9.208894 3.749353 46 H 5.634844 6.959447 2.985565 9.629318 6.662823 47 H 6.634147 7.914830 3.468636 10.540079 7.738668 48 H 6.076895 6.932244 4.175809 11.318472 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379858 1.552342 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883197 3.914314 2.559902 1.532918 0.000000 16 C 5.445189 2.965565 2.518999 1.503243 2.479218 17 C 7.206966 4.782691 4.811618 3.912248 4.669267 18 C 6.669417 4.379713 4.263868 3.667461 4.342958 19 C 10.374456 8.959045 8.918714 8.913584 9.256476 20 C 7.386145 5.359524 5.275977 4.929740 5.473948 21 C 8.379347 6.405310 6.522802 6.142204 6.763204 22 C 9.258815 7.483771 7.588383 7.339764 7.878758 23 C 9.256688 7.670898 7.619966 7.537286 7.927661 24 C 8.367822 6.824718 6.587823 6.593390 6.867920 25 C 7.390195 5.626439 5.332675 5.231832 5.558188 26 C 3.299747 2.514497 1.523586 2.534748 2.994841 27 C 3.724049 3.582630 2.532698 3.619724 3.661315 28 C 4.385391 4.722797 3.806959 4.766750 4.653907 29 C 4.687415 5.081946 4.350881 5.121835 5.093094 30 C 4.351608 4.392887 3.848361 4.420316 4.634202 31 C 3.660610 3.108405 2.562015 3.123688 3.613630 32 H 3.130601 4.456956 5.211540 6.628245 7.627537 33 H 1.081162 2.855913 3.585505 4.860579 5.904345 34 H 4.397155 2.661768 1.921872 2.470085 3.062078 35 H 4.899175 2.735814 2.167488 1.093491 2.153882 36 H 8.125468 5.740521 5.870904 4.948538 5.668862 37 H 8.625091 6.561768 6.816797 6.309113 7.040334 38 H 10.098478 8.346771 8.551233 8.271028 8.857037 39 H 8.614979 7.279913 6.928045 7.069143 7.210641 40 H 6.837131 5.136381 4.614042 4.607235 4.787271 41 H 4.018577 3.823990 2.724626 3.859934 3.813264 42 H 5.519595 6.129948 5.434746 6.172661 6.057185 43 H 4.996907 5.073691 4.697673 5.095520 5.347374 44 H 2.718990 1.091202 2.188457 2.810167 4.221130 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068709 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862980 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534334 1.468774 4.227268 0.000000 21 C 4.719454 3.025727 2.501354 3.715882 1.402402 22 C 5.975349 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798542 24 C 5.541137 4.942205 3.762445 2.451167 2.423812 25 C 4.158062 3.762392 2.485251 3.716588 1.401812 26 C 3.860725 6.240625 5.749203 10.281005 6.755763 27 C 4.868255 7.229969 6.544737 10.512117 7.359885 28 C 6.122595 8.522756 7.897412 11.846382 8.739470 29 C 6.573672 8.983922 8.545611 12.897756 9.538752 30 C 5.869176 8.214647 7.958921 12.719551 9.088152 31 C 4.527893 6.852971 6.606897 11.479937 7.760427 32 H 6.768169 7.946690 7.060847 8.904178 7.157121 33 H 5.721264 7.616371 7.214052 11.287692 8.079063 34 H 2.423309 4.170790 3.155573 7.093339 3.768565 35 H 2.118880 4.261864 4.330360 9.796772 5.699571 36 H 3.489530 1.080632 2.215236 6.603769 2.939254 37 H 4.825930 2.737569 2.728296 4.581538 2.162645 38 H 6.862943 5.066138 4.646251 2.673963 3.406732 39 H 6.183340 5.881611 4.632052 2.674488 3.407301 40 H 3.779804 4.033571 2.685854 4.591070 2.151789 41 H 4.885018 7.125781 6.264778 9.746488 6.893089 42 H 7.638028 10.050816 9.622182 13.915188 10.609142 43 H 6.515047 8.776702 8.662093 13.614888 9.866097 44 H 3.376758 5.133192 5.001417 9.872487 6.121786 45 H 2.554186 3.920952 3.532031 8.118851 4.475604 46 H 2.763856 4.791718 4.182515 8.565547 5.078160 47 H 2.689339 4.480395 4.393040 9.430237 5.579051 48 H 3.434342 5.703697 5.399231 10.233819 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029952 9.070135 9.021923 7.912594 6.702599 27 C 8.693252 9.599838 9.351818 8.128879 7.044994 28 C 10.076013 10.982743 10.710322 9.465554 8.406266 29 C 10.839021 11.845399 11.699218 10.509104 9.368466 30 C 10.323033 11.429435 11.446170 10.350727 9.120976 31 C 8.969684 10.099996 10.178236 9.135217 7.873594 32 H 7.940239 8.389030 8.111411 7.339813 6.831452 33 H 9.098667 10.063248 10.119507 9.214548 8.156741 34 H 5.100999 5.995337 5.840096 4.722207 3.528047 35 H 6.800788 8.069973 8.397420 7.540837 6.166309 36 H 2.928295 4.248916 5.272146 5.287060 4.290786 37 H 1.085024 2.132649 3.388498 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244081 9.036013 8.656745 7.381736 6.399176 42 H 11.916309 12.911637 12.736538 11.525846 10.407207 43 H 11.054627 12.213231 12.312921 11.263327 10.000937 44 H 7.088587 8.245674 8.555052 7.776948 6.541108 45 H 5.419227 6.517906 6.812245 6.091282 4.901663 46 H 6.433249 7.420249 7.299561 6.144505 4.914657 47 H 6.774088 7.930445 8.086485 7.124132 5.812675 48 H 7.825998 8.928271 8.927697 7.816108 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616947 5.600281 6.417944 7.181054 7.194801 33 H 3.148161 3.671652 4.080253 4.070598 3.593795 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039803 4.996901 5.053598 4.100531 36 H 7.294818 8.306224 9.593913 10.024532 9.210574 37 H 8.335415 9.139956 10.509753 11.159145 10.518702 38 H 10.049547 10.624821 12.009938 12.843218 12.381145 39 H 8.134077 8.165253 9.447527 10.583538 10.567227 40 H 5.881367 6.107146 7.445953 8.457215 8.301744 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929890 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321366 3.651456 4.732494 5.438039 5.221053 47 H 4.004022 4.723060 5.635191 5.956286 5.402157 48 H 2.662843 3.187458 3.923778 4.232160 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431157 5.026032 4.972629 0.000000 35 H 2.829465 7.117589 4.766394 3.474563 0.000000 36 H 7.850882 8.751914 8.539378 5.213392 5.205145 37 H 9.141926 8.403416 9.278317 5.631049 6.814870 38 H 11.035640 9.149274 10.906025 7.019970 8.938910 39 H 9.429224 7.386006 9.487665 5.010177 8.078589 40 H 7.113784 6.459466 7.565914 2.740071 5.624293 41 H 3.368894 5.262453 4.235593 3.170676 4.520366 42 H 3.389605 7.960969 4.837572 6.929719 6.060491 43 H 2.135754 7.984201 4.096514 6.552614 4.572663 44 H 2.806491 5.154003 2.676838 3.641805 2.556950 45 H 4.104420 4.599071 3.786383 2.555042 3.024813 46 H 4.246077 7.405851 6.245131 2.639480 3.062180 47 H 4.424375 8.587219 6.821988 3.870950 2.512267 48 H 3.062525 7.870423 5.725294 3.736997 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707947 2.456664 0.000000 39 H 6.301633 4.959095 4.305496 0.000000 40 H 4.763451 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801643 10.082764 7.316175 5.416190 42 H 11.087535 12.242274 13.914760 11.558759 9.475797 43 H 9.723461 11.167107 13.133715 11.532042 9.223436 44 H 6.023858 7.103619 9.055006 8.290339 6.096566 45 H 4.826096 5.525839 7.338592 6.660639 4.587154 46 H 5.803123 6.868294 8.444935 6.372325 4.036978 47 H 5.371098 6.958249 8.858618 7.544111 5.157622 48 H 6.700429 8.105741 9.917380 8.081594 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477587 5.986161 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490516 6.393202 6.056331 4.762126 4.404014 47 H 4.891508 6.870248 5.982054 4.903852 4.822665 48 H 3.550615 5.129055 4.541988 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775445 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724284 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599933631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000063 -0.000006 0.000001 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 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3145 1518. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000120 0.000000589 0.000000222 2 9 0.000000327 0.000001033 0.000000630 3 9 -0.000000288 0.000000480 -0.000000079 4 8 -0.000000114 -0.000000067 -0.000000112 5 7 0.000000604 0.000000037 0.000000271 6 7 0.000000757 -0.000000616 0.000000487 7 7 0.000000810 -0.000000488 0.000000481 8 7 -0.000000291 0.000000157 -0.000000374 9 7 -0.000000499 -0.000002034 -0.000001166 10 6 0.000000802 -0.000000666 0.000000258 11 6 0.000000926 0.000000019 0.000000517 12 6 0.000000371 0.000000027 0.000000412 13 6 0.000000034 0.000000357 0.000000135 14 6 -0.000000199 0.000000482 0.000000187 15 6 -0.000000542 0.000000810 -0.000000126 16 6 -0.000000018 0.000000523 0.000000020 17 6 -0.000000172 0.000000273 0.000000079 18 6 -0.000000180 -0.000000233 -0.000000027 19 6 -0.000000351 -0.000001726 -0.000000905 20 6 -0.000000175 -0.000000547 -0.000000372 21 6 -0.000000078 -0.000000730 -0.000000249 22 6 -0.000000153 -0.000001126 -0.000000577 23 6 -0.000000344 -0.000001330 -0.000000755 24 6 -0.000000437 -0.000001099 -0.000000724 25 6 -0.000000303 -0.000000751 -0.000000585 26 6 0.000000044 0.000000556 0.000000199 27 6 -0.000000193 0.000000451 0.000000097 28 6 -0.000000193 0.000000618 0.000000193 29 6 -0.000000027 0.000000974 0.000000310 30 6 0.000000109 0.000001131 0.000000545 31 6 0.000000204 0.000000894 0.000000545 32 1 0.000000865 -0.000001026 0.000000261 33 1 0.000000870 0.000000209 0.000000740 34 1 -0.000000191 -0.000000058 -0.000000149 35 1 0.000000008 0.000000868 0.000000339 36 1 -0.000000049 0.000000099 0.000000070 37 1 0.000000015 -0.000000593 -0.000000180 38 1 -0.000000086 -0.000001278 -0.000000551 39 1 -0.000000585 -0.000001287 -0.000000939 40 1 -0.000000467 -0.000000593 -0.000000590 41 1 -0.000000264 0.000000174 -0.000000139 42 1 -0.000000055 0.000001142 0.000000394 43 1 0.000000231 0.000001405 0.000000707 44 1 0.000000632 0.000000450 0.000000586 45 1 0.000000459 0.000000024 0.000000362 46 1 -0.000000699 0.000000537 -0.000000301 47 1 -0.000000666 0.000000984 -0.000000123 48 1 -0.000000571 0.000000948 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000046 Search for a local minimum. Step number 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= -2.86D-11 DEPred=-1.47D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 Eigenvalues --- 0.00175 0.00297 0.00323 0.00411 0.00612 Eigenvalues --- 0.00810 0.00960 0.01133 0.01409 0.01637 Eigenvalues --- 0.01809 0.01927 0.02046 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02191 0.02194 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02251 0.02262 0.02275 0.02298 0.02421 Eigenvalues --- 0.02501 0.02544 0.03241 0.04667 0.04692 Eigenvalues --- 0.04913 0.05153 0.05482 0.05554 0.05596 Eigenvalues --- 0.05794 0.05965 0.06747 0.06919 0.07347 Eigenvalues --- 0.07441 0.08544 0.08604 0.09843 0.12783 Eigenvalues --- 0.15137 0.15580 0.15756 0.15849 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16017 0.16083 0.16179 0.16894 0.18365 Eigenvalues --- 0.19044 0.19356 0.20987 0.22022 0.22132 Eigenvalues --- 0.22387 0.22967 0.23276 0.23424 0.23986 Eigenvalues --- 0.24339 0.24567 0.24804 0.24945 0.25016 Eigenvalues --- 0.25137 0.25263 0.25811 0.26140 0.27050 Eigenvalues --- 0.27820 0.29580 0.29843 0.30752 0.31539 Eigenvalues --- 0.33042 0.33727 0.34444 0.34507 0.34543 Eigenvalues --- 0.34620 0.34691 0.34800 0.35337 0.35419 Eigenvalues --- 0.35428 0.35467 0.35491 0.35498 0.35668 Eigenvalues --- 0.35828 0.35968 0.36091 0.36622 0.37092 Eigenvalues --- 0.40293 0.40389 0.41085 0.42197 0.42450 Eigenvalues --- 0.43015 0.44529 0.45510 0.46021 0.46740 Eigenvalues --- 0.46880 0.46966 0.47588 0.47753 0.48059 Eigenvalues --- 0.48305 0.49159 0.49335 0.50975 0.51660 Eigenvalues --- 0.52590 0.54017 0.54377 0.56530 0.59615 Eigenvalues --- 0.63454 0.67888 1.26575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.21475158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75264276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84685 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 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0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 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3.14066 D47 -1.07815 -0.00000 0.00000 -0.00000 -0.00000 -1.07815 D48 -0.01188 -0.00000 0.00000 -0.00000 -0.00000 -0.01189 D49 -3.13819 -0.00000 0.00000 -0.00000 -0.00000 -3.13819 D50 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 D51 -1.05697 -0.00000 0.00000 -0.00000 -0.00000 -1.05697 D52 -2.11150 -0.00000 0.00000 -0.00000 -0.00000 -2.11151 D53 1.04538 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00730 0.00000 0.00000 0.00000 0.00000 1.00730 D55 3.10228 0.00000 0.00000 0.00000 0.00000 3.10228 D56 -1.09027 0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13037 -0.00000 0.00000 0.00000 0.00000 -1.13037 D58 0.96461 -0.00000 0.00000 0.00000 0.00000 0.96461 D59 3.05524 -0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08698 -0.00000 0.00000 0.00000 0.00000 3.08698 D61 -1.10123 -0.00000 0.00000 0.00000 0.00000 -1.10123 D62 0.98941 -0.00000 0.00000 0.00000 0.00000 0.98941 D63 2.36325 0.00000 0.00000 -0.00002 -0.00002 2.36323 D64 -0.80570 -0.00000 0.00000 -0.00002 -0.00002 -0.80572 D65 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-0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000032 0.000004 NO Predicted change in Energy=-1.569396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976641 6.695429 2 9 0 -1.994690 10.815158 2.800198 3 9 0 2.387070 9.360033 -0.035992 4 8 0 1.081034 8.426385 4.479692 5 7 0 1.111804 11.204138 5.090485 6 7 0 2.122534 10.931653 5.940629 7 7 0 2.691111 12.623255 4.552729 8 7 0 -0.489726 7.380871 6.490464 9 7 0 3.765533 4.212339 11.970358 10 6 0 3.042678 11.807430 5.578793 11 6 0 1.467804 12.209652 4.271983 12 6 0 -0.110348 10.433942 5.116214 13 6 0 -0.055248 9.193687 4.184282 14 6 0 -1.352903 8.342869 4.379064 15 6 0 -1.366162 7.118967 3.456176 16 6 0 -1.476037 7.894218 5.808501 17 6 0 -2.183963 7.277364 8.050539 18 6 0 -0.864695 7.031790 7.769197 19 6 0 2.980423 4.692408 11.260082 20 6 0 0.122872 6.437169 8.679382 21 6 0 -0.115396 6.360248 10.059253 22 6 0 0.815453 5.786598 10.908683 23 6 0 2.015173 5.282109 10.387267 24 6 0 2.268698 5.360163 9.011578 25 6 0 1.328062 5.933176 8.170872 26 6 0 0.069021 9.646631 2.734898 27 6 0 1.185420 9.289382 1.978348 28 6 0 1.299985 9.719842 0.665839 29 6 0 0.336204 10.505660 0.054433 30 6 0 -0.782284 10.869037 0.796878 31 6 0 -0.894951 10.438595 2.108463 32 1 0 4.000106 11.862398 6.079612 33 1 0 0.813071 12.606173 3.508434 34 1 0 0.897912 7.979771 5.329483 35 1 0 -2.211507 8.977344 4.142497 36 1 0 -2.733958 7.070015 8.957334 37 1 0 -1.029293 6.766903 10.479613 38 1 0 0.623723 5.734060 11.974926 39 1 0 3.197088 4.969546 8.608829 40 1 0 1.518922 5.987303 7.104942 41 1 0 1.958325 8.675351 2.423475 42 1 0 0.459784 10.823354 -0.974729 43 1 0 -1.569056 11.481926 0.371084 44 1 0 -0.941548 11.084414 4.839240 45 1 0 -0.251308 10.109649 6.148734 46 1 0 -0.485289 6.498882 3.638167 47 1 0 -2.260637 6.517202 3.635767 48 1 0 -1.365686 7.427311 2.407836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916351 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441390 3.879049 5.595336 2.844279 0.000000 6 N 5.931238 5.179518 6.185464 3.081465 1.348543 7 N 7.626793 5.319522 5.638921 4.495709 2.190271 8 N 2.553702 5.260923 7.401869 2.757461 4.375181 9 N 9.342805 12.683423 13.135880 9.004155 10.161702 10 C 7.211646 5.837830 6.159983 4.060485 2.081029 11 C 6.590650 4.012434 5.246335 3.808653 1.344522 12 C 4.083914 3.009983 5.825427 2.419677 1.444825 13 C 4.031219 2.882063 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712547 3.806204 5.595030 2.957312 5.049743 16 C 1.734623 4.225018 7.157535 2.930451 4.262398 17 C 1.713046 6.333868 9.519655 4.973067 5.919759 18 C 2.540638 6.346787 8.770157 4.068365 5.337652 19 C 8.183165 11.567603 12.236832 7.970191 9.162876 20 C 3.979676 7.629918 9.467178 4.744729 6.048319 21 C 4.695248 8.721917 10.824741 6.068926 7.046840 22 C 6.069245 9.946399 11.620040 6.954921 7.955438 23 C 6.759229 10.210644 11.198754 6.757110 7.996400 24 C 6.292592 9.301327 9.893002 5.599130 7.132000 25 C 4.977816 7.982391 8.956419 4.461157 6.108894 26 C 5.260878 2.372472 3.623992 2.357430 3.010318 27 C 6.418400 3.621675 2.346598 2.648090 3.654737 28 C 7.588176 4.075548 1.343050 4.033168 4.670764 29 C 7.835389 3.614981 2.350891 4.945814 5.143078 30 C 6.922489 2.342247 3.607710 4.796000 4.704776 31 C 5.602182 1.352672 4.066159 3.684594 3.674993 32 H 7.998992 6.912947 6.801789 4.784027 3.123134 33 H 6.771959 3.404827 5.057455 4.299508 2.134907 34 H 4.096820 4.775337 5.736814 0.977314 3.240279 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244510 10.599482 6.036818 6.843492 37 H 4.419105 8.734631 11.356663 6.573158 7.301784 38 H 6.765907 10.809684 12.669618 7.977235 8.806561 39 H 7.118196 9.739914 9.729616 5.785948 7.456359 40 H 4.922003 7.361011 7.944931 3.610098 5.607063 41 H 6.555292 4.510767 2.588742 2.249368 3.771512 42 H 8.869088 4.502731 2.595567 5.990168 6.112033 43 H 7.364210 2.554670 4.507669 5.765411 5.434788 44 H 4.146802 2.310692 6.149885 3.359350 2.072128 45 H 3.494271 3.840549 6.765634 2.719231 2.043495 46 H 4.204408 4.648734 5.471386 2.622365 5.176810 47 H 3.462210 4.386494 6.569983 3.940045 5.954572 48 H 4.608837 3.468012 4.877590 3.358151 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442328 6.430796 0.000000 9 N 9.176397 11.265838 7.627323 0.000000 10 C 1.320824 1.357194 5.736153 9.952891 0.000000 11 C 2.201438 1.321502 5.663101 11.335852 2.085608 12 C 2.431695 3.599831 3.369531 10.035442 3.470162 13 C 3.293632 4.409102 2.965392 10.001759 4.286427 14 C 4.606403 5.891173 2.475586 10.044273 5.723955 15 C 5.734116 6.925395 3.169170 10.357320 6.776803 16 C 4.710964 6.426965 1.304380 8.888125 5.982038 17 C 6.029217 8.036142 2.305425 7.756021 7.344985 18 C 5.241767 7.365725 1.377540 6.858431 6.547684 19 C 8.243830 10.390891 6.482208 1.162479 9.105189 20 C 5.630258 7.867196 2.461140 5.389747 6.854095 21 C 6.547453 8.799065 3.730690 4.829850 7.727856 22 C 7.270599 9.521351 4.875024 3.508335 8.343781 23 C 7.190373 9.401657 5.085705 2.591206 8.170496 24 C 6.363458 8.533011 4.248314 3.508902 7.345088 25 C 5.530817 7.726967 2.867741 4.831009 6.645723 26 C 4.018073 4.363503 4.421554 11.335319 4.647519 27 C 4.390319 4.473171 5.177617 11.501026 4.770029 28 C 5.474348 5.047074 6.526875 12.814198 5.615347 29 C 6.166016 5.501316 7.202011 13.905232 6.287938 30 C 5.907627 5.408158 6.683548 13.778277 6.194968 31 C 4.902430 4.858706 5.358714 12.559592 5.424189 32 H 2.100209 2.150289 6.357002 9.658122 1.081901 33 H 3.230214 2.148926 6.155775 12.279155 3.145715 34 H 3.253737 5.037942 1.905806 8.155858 4.394673 35 H 5.082963 6.123449 3.320573 10.941010 6.138305 36 H 6.899150 8.925828 3.349427 7.712848 8.199217 37 H 6.919648 9.125033 4.072026 5.633691 8.124401 38 H 8.103959 10.335575 5.833616 3.490935 9.145911 39 H 6.619719 8.676821 4.888205 3.492330 7.480750 40 H 5.115327 7.205809 2.520770 5.645355 6.206839 41 H 4.181894 4.544958 4.920268 10.692402 4.576218 42 H 7.113272 6.226657 8.275347 14.906669 7.112552 43 H 6.704511 6.077649 7.445161 14.691763 6.963784 44 H 3.259600 3.955545 4.080063 10.965166 4.116279 45 H 2.520739 4.186082 2.760409 9.208941 3.749352 46 H 5.634850 6.959446 2.985552 9.629288 6.662827 47 H 6.634150 7.914829 3.468623 10.540044 7.738670 48 H 6.076901 6.932245 4.175801 11.318449 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379855 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883195 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965563 2.518998 1.503243 2.479218 17 C 7.206965 4.782690 4.811617 3.912248 4.669267 18 C 6.669430 4.379726 4.263874 3.667461 4.342950 19 C 10.374512 8.959085 8.918731 8.913584 9.256454 20 C 7.386174 5.359548 5.275987 4.929740 5.473934 21 C 8.379412 6.405361 6.522828 6.142211 6.763187 22 C 9.258886 7.483824 7.588409 7.339769 7.878738 23 C 9.256736 7.670934 7.619981 7.537287 7.927641 24 C 8.367837 6.824731 6.587824 6.593384 6.867903 25 C 7.390196 5.626442 5.332671 5.231825 5.558174 26 C 3.299743 2.514497 1.523586 2.534748 2.994842 27 C 3.724041 3.582629 2.532698 3.619725 3.661318 28 C 4.385384 4.722797 3.806959 4.766750 4.653909 29 C 4.687413 5.081946 4.350881 5.121834 5.093093 30 C 4.351609 4.392888 3.848361 4.420315 4.634199 31 C 3.660611 3.108406 2.562015 3.123686 3.613627 32 H 3.130601 4.456956 5.211544 6.628246 7.627541 33 H 1.081162 2.855913 3.585499 4.860575 5.904339 34 H 4.397155 2.661771 1.921872 2.470081 3.062073 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125465 5.740517 5.870902 4.948537 5.668862 37 H 8.625177 6.561836 6.816835 6.309127 7.040319 38 H 10.098569 8.346837 8.551267 8.271037 8.857015 39 H 8.614975 7.279912 6.928036 7.069133 7.210624 40 H 6.837097 5.136357 4.614019 4.607221 4.787261 41 H 4.018566 3.823989 2.724627 3.859936 3.813269 42 H 5.519594 6.129949 5.434746 6.172661 6.057184 43 H 4.996911 5.073693 4.697673 5.095518 5.347371 44 H 2.718992 1.091202 2.188457 2.810167 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068706 4.220178 2.783012 2.168404 1.092503 47 H 6.834473 4.707049 3.511151 2.170146 1.092913 48 H 5.862977 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860724 6.240625 5.749207 10.281019 6.755770 27 C 4.868255 7.229969 6.544740 10.512125 7.359890 28 C 6.122595 8.522756 7.897414 11.846389 8.739474 29 C 6.573671 8.983922 8.545614 12.897766 9.538757 30 C 5.869174 8.214646 7.958924 12.719565 9.088158 31 C 4.527891 6.852970 6.606901 11.479953 7.760435 32 H 6.768168 7.946684 7.060861 8.904256 7.157154 33 H 5.721262 7.616372 7.214065 11.287742 8.079089 34 H 2.423305 4.170788 3.155575 7.093350 3.768572 35 H 2.118879 4.261864 4.330362 9.796777 5.699574 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885019 7.125782 6.264781 9.746494 6.893093 42 H 7.638027 10.050815 9.622184 13.915197 10.609146 43 H 6.515045 8.776701 8.662096 13.614903 9.866104 44 H 3.376758 5.133192 5.001431 9.872528 6.121810 45 H 2.554183 3.920951 3.532047 8.118896 4.475634 46 H 2.763856 4.791717 4.182505 8.565518 5.078141 47 H 2.689339 4.480395 4.393029 9.430205 5.579030 48 H 3.434342 5.703697 5.399224 10.233798 6.521386 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029975 9.070159 9.021935 7.912591 6.702592 27 C 8.693271 9.599857 9.351825 8.128873 7.044984 28 C 10.076031 10.982760 10.710328 9.465546 8.406256 29 C 10.839041 11.845420 11.699226 10.509097 9.368456 30 C 10.323057 11.429459 11.446182 10.350723 9.120968 31 C 8.969709 10.100021 10.178250 9.135215 7.873588 32 H 7.940312 8.389117 8.111477 7.339840 6.831461 33 H 9.098728 10.063314 10.119551 9.214559 8.156741 34 H 5.101017 5.995355 5.840106 4.722206 3.528041 35 H 6.800800 8.069983 8.397425 7.540834 6.166304 36 H 2.928286 4.248911 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244097 9.036029 8.656750 7.381728 6.399166 42 H 11.916329 12.911657 12.736545 11.525838 10.407197 43 H 11.054652 12.213257 12.312935 11.263325 10.000930 44 H 7.088639 8.245729 8.555089 7.776962 6.541112 45 H 5.419284 6.517965 6.812287 6.091299 4.901671 46 H 6.433225 7.420221 7.299534 6.144483 4.914639 47 H 6.774058 7.930411 8.086455 7.124111 5.812660 48 H 7.825985 8.928254 8.927678 7.816090 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616954 5.600289 6.417955 7.181066 7.194811 33 H 3.148151 3.671636 4.080238 4.070588 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294817 8.306224 9.593913 10.024530 9.210572 37 H 8.335450 9.139986 10.509783 11.159179 10.518739 38 H 10.049578 10.624847 12.009964 12.843247 12.381179 39 H 8.134064 8.165235 9.447507 10.583521 10.567212 40 H 5.881342 6.107120 7.445927 8.457190 8.301720 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321367 3.651459 4.732496 5.438039 5.221051 47 H 4.004022 4.723063 5.635193 5.956285 5.402155 48 H 2.662844 3.187462 3.923780 4.232159 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462107 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026042 4.972626 0.000000 35 H 2.829464 7.117590 4.766393 3.474560 0.000000 36 H 7.850879 8.751905 8.539377 5.213390 5.205143 37 H 9.141965 8.403507 9.278400 5.631075 6.814890 38 H 11.035675 9.149383 10.906112 7.019994 8.938924 39 H 9.429212 7.386013 9.487657 5.010168 8.078581 40 H 7.113761 6.459437 7.565880 2.740044 5.624280 41 H 3.368894 5.262459 4.235576 3.170677 4.520368 42 H 3.389605 7.960981 4.837562 6.929719 6.060490 43 H 2.135754 7.984211 4.096514 6.552613 4.572661 44 H 2.806492 5.154001 2.676842 3.641807 2.556949 45 H 4.104421 4.599068 3.786385 2.555046 3.024811 46 H 4.246076 7.405858 6.245123 2.639474 3.062180 47 H 4.424373 8.587223 6.821983 3.870944 2.512267 48 H 3.062523 7.870430 5.725287 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202801 8.801670 10.082786 7.316156 5.416163 42 H 11.087534 12.242307 13.914789 11.558740 9.475772 43 H 9.723458 11.167146 13.133750 11.532028 9.223413 44 H 6.023855 7.103690 9.055075 8.290339 6.096545 45 H 4.826091 5.525914 7.338663 6.660643 4.587133 46 H 5.803124 6.868272 8.444905 6.372303 4.036967 47 H 5.371100 6.958217 8.858579 7.544094 5.157619 48 H 6.700429 8.105732 9.917362 8.081574 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562592 7.194356 6.082832 1.772392 0.000000 46 H 3.490522 6.393201 6.056328 4.762127 4.404014 47 H 4.891513 6.870247 5.982050 4.903852 4.822663 48 H 3.550620 5.129054 4.541984 4.412032 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9590991724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000064 0.000005 0.000002 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 1314. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2603 447. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000086 0.000000592 0.000000235 2 9 0.000000336 0.000001074 0.000000626 3 9 -0.000000333 0.000000492 -0.000000045 4 8 -0.000000062 0.000000048 -0.000000234 5 7 0.000000570 -0.000000290 0.000000480 6 7 0.000000596 -0.000000423 0.000000205 7 7 0.000001074 -0.000000431 0.000000571 8 7 -0.000000161 -0.000000048 -0.000000031 9 7 -0.000000440 -0.000002027 -0.000001122 10 6 0.000000847 -0.000000708 0.000000281 11 6 0.000000750 -0.000000106 0.000000677 12 6 0.000000584 0.000000182 0.000000332 13 6 0.000000027 0.000000429 0.000000142 14 6 -0.000000133 0.000000655 0.000000125 15 6 -0.000000554 0.000000805 -0.000000038 16 6 -0.000000214 0.000000275 0.000000092 17 6 0.000000005 0.000000139 -0.000000112 18 6 -0.000000113 -0.000000097 -0.000000104 19 6 -0.000000357 -0.000001759 -0.000000907 20 6 -0.000000228 -0.000000501 -0.000000363 21 6 -0.000000111 -0.000000715 -0.000000462 22 6 -0.000000097 -0.000001117 -0.000000559 23 6 -0.000000386 -0.000001282 -0.000000769 24 6 -0.000000497 -0.000001142 -0.000000791 25 6 -0.000000424 -0.000000747 -0.000000529 26 6 0.000000008 0.000000554 0.000000261 27 6 -0.000000080 0.000000384 0.000000011 28 6 -0.000000191 0.000000634 0.000000122 29 6 -0.000000006 0.000000998 0.000000372 30 6 0.000000152 0.000001114 0.000000545 31 6 0.000000036 0.000000977 0.000000417 32 1 0.000000902 -0.000001031 0.000000236 33 1 0.000000783 0.000000274 0.000000643 34 1 -0.000000150 -0.000000235 0.000000015 35 1 -0.000000015 0.000000896 0.000000323 36 1 0.000000011 0.000000152 0.000000031 37 1 0.000000062 -0.000000546 -0.000000190 38 1 -0.000000050 -0.000001246 -0.000000521 39 1 -0.000000590 -0.000001288 -0.000000905 40 1 -0.000000487 -0.000000592 -0.000000584 41 1 -0.000000254 0.000000132 -0.000000122 42 1 -0.000000048 0.000001130 0.000000416 43 1 0.000000254 0.000001394 0.000000733 44 1 0.000000535 0.000000440 0.000000567 45 1 0.000000471 0.000000043 0.000000356 46 1 -0.000000666 0.000000537 -0.000000281 47 1 -0.000000696 0.000000969 -0.000000112 48 1 -0.000000570 0.000001010 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000037 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= 1.05D-11 DEPred=-1.57D-11 R=-6.66D-01 Trust test=-6.66D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00179 0.00293 0.00323 0.00409 0.00610 Eigenvalues --- 0.00813 0.00960 0.01140 0.01408 0.01637 Eigenvalues --- 0.01809 0.01928 0.02049 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02190 0.02194 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02251 0.02262 0.02275 0.02297 0.02420 Eigenvalues --- 0.02501 0.02552 0.03241 0.04660 0.04691 Eigenvalues --- 0.04929 0.05154 0.05483 0.05553 0.05596 Eigenvalues --- 0.05824 0.05968 0.06746 0.06914 0.07345 Eigenvalues --- 0.07442 0.08552 0.08612 0.09845 0.12783 Eigenvalues --- 0.15126 0.15576 0.15771 0.15851 0.15961 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16017 0.16084 0.16178 0.16892 0.18394 Eigenvalues --- 0.19025 0.19362 0.20969 0.22025 0.22152 Eigenvalues --- 0.22399 0.22969 0.23272 0.23422 0.23982 Eigenvalues --- 0.24344 0.24584 0.24803 0.24945 0.25016 Eigenvalues --- 0.25140 0.25257 0.25809 0.26152 0.27066 Eigenvalues --- 0.27813 0.29577 0.29830 0.30743 0.31537 Eigenvalues --- 0.33023 0.33720 0.34443 0.34507 0.34537 Eigenvalues --- 0.34613 0.34689 0.34800 0.35337 0.35419 Eigenvalues --- 0.35428 0.35464 0.35492 0.35498 0.35668 Eigenvalues --- 0.35825 0.35968 0.36097 0.36609 0.37098 Eigenvalues --- 0.40280 0.40350 0.41099 0.42201 0.42447 Eigenvalues --- 0.43006 0.44573 0.45508 0.46022 0.46746 Eigenvalues --- 0.46877 0.46961 0.47585 0.47760 0.48058 Eigenvalues --- 0.48302 0.49210 0.49340 0.51017 0.51683 Eigenvalues --- 0.52570 0.54025 0.54363 0.56524 0.59598 Eigenvalues --- 0.63431 0.67869 1.26582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.25194275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79283436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84685 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 -0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82493 0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13965 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11741 0.00000 0.00000 0.00000 0.00000 -3.11741 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13301 -0.00000 0.00000 -0.00000 -0.00000 -3.13301 D99 3.13779 0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000021 0.000004 NO Predicted change in Energy=-7.365124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976617 6.695417 2 9 0 -1.994688 10.815163 2.800204 3 9 0 2.387072 9.360044 -0.035990 4 8 0 1.081031 8.426375 4.479687 5 7 0 1.111804 11.204125 5.090494 6 7 0 2.122536 10.931631 5.940632 7 7 0 2.691111 12.623247 4.552748 8 7 0 -0.489729 7.380862 6.490457 9 7 0 3.765544 4.212376 11.970365 10 6 0 3.042680 11.807411 5.578802 11 6 0 1.467802 12.209647 4.272002 12 6 0 -0.110349 10.433931 5.116219 13 6 0 -0.055250 9.193681 4.184281 14 6 0 -1.352907 8.342863 4.379058 15 6 0 -1.366166 7.118965 3.456163 16 6 0 -1.476042 7.894204 5.808493 17 6 0 -2.183968 7.277344 8.050528 18 6 0 -0.864698 7.031781 7.769189 19 6 0 2.980431 4.692436 11.260086 20 6 0 0.122871 6.437170 8.679377 21 6 0 -0.115383 6.360283 10.059252 22 6 0 0.815470 5.786642 10.908685 23 6 0 2.015177 5.282127 10.387268 24 6 0 2.268688 5.360147 9.011575 25 6 0 1.328050 5.933152 8.170865 26 6 0 0.069021 9.646631 2.734899 27 6 0 1.185420 9.289384 1.978349 28 6 0 1.299986 9.719851 0.665842 29 6 0 0.336208 10.505675 0.054439 30 6 0 -0.782281 10.869050 0.796885 31 6 0 -0.894950 10.438601 2.108468 32 1 0 4.000110 11.862373 6.079618 33 1 0 0.813066 12.606176 3.508459 34 1 0 0.897909 7.979759 5.329477 35 1 0 -2.211509 8.977340 4.142493 36 1 0 -2.733963 7.069990 8.957322 37 1 0 -1.029269 6.766961 10.479612 38 1 0 0.623751 5.734132 11.974932 39 1 0 3.197070 4.969510 8.608825 40 1 0 1.518899 5.987252 7.104932 41 1 0 1.958323 8.675350 2.423472 42 1 0 0.459789 10.823374 -0.974721 43 1 0 -1.569051 11.481943 0.371094 44 1 0 -0.941548 11.084405 4.839248 45 1 0 -0.251310 10.109633 6.148738 46 1 0 -0.485293 6.498879 3.638151 47 1 0 -2.260642 6.517201 3.635750 48 1 0 -1.365689 7.427316 2.407825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879048 5.595335 2.844280 0.000000 6 N 5.931247 5.179517 6.185457 3.081461 1.348543 7 N 7.626799 5.319520 5.638922 4.495712 2.190271 8 N 2.553702 5.260920 7.401868 2.757458 4.375173 9 N 9.342804 12.683411 13.135876 9.004147 10.161669 10 C 7.211654 5.837829 6.159977 4.060484 2.081029 11 C 6.590655 4.012433 5.246340 3.808658 1.344522 12 C 4.083920 3.009983 5.825426 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874925 2.437447 3.842884 15 C 3.712544 3.806205 5.595030 2.957312 5.049743 16 C 1.734623 4.225020 7.157535 2.930452 4.262399 17 C 1.713046 6.333868 9.519654 4.973067 5.919757 18 C 2.540638 6.346784 8.770156 4.068363 5.337642 19 C 8.183164 11.567592 12.236828 7.970184 9.162845 20 C 3.979676 7.629912 9.467176 4.744724 6.048300 21 C 4.695248 8.721899 10.824729 6.068911 7.046797 22 C 6.069246 9.946380 11.620028 6.954907 7.955394 23 C 6.759228 10.210634 11.198751 6.757103 7.996372 24 C 6.292591 9.301328 9.893009 5.599133 7.131994 25 C 4.977814 7.982394 8.956427 4.461163 6.108896 26 C 5.260880 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670763 29 C 7.835392 3.614981 2.350891 4.945813 5.143076 30 C 6.922492 2.342247 3.607710 4.796000 4.704775 31 C 5.602185 1.352672 4.066159 3.684594 3.674992 32 H 7.999001 6.912945 6.801780 4.784024 3.123134 33 H 6.771963 3.404826 5.057468 4.299515 2.134907 34 H 4.096823 4.775338 5.736814 0.977314 3.240278 35 H 2.843564 2.286120 6.225201 3.355306 4.111166 36 H 2.447719 7.244511 10.599482 6.036818 6.843490 37 H 4.419105 8.734602 11.356643 6.573136 7.301727 38 H 6.765908 10.809659 12.669601 7.977216 8.806504 39 H 7.118194 9.739922 9.729631 5.785959 7.456367 40 H 4.922001 7.361026 7.944949 3.610119 5.607089 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112031 43 H 7.364213 2.554670 4.507669 5.765411 5.434787 44 H 4.146808 2.310691 6.149884 3.359350 2.072128 45 H 3.494279 3.840549 6.765634 2.719231 2.043495 46 H 4.204405 4.648735 5.471386 2.622364 5.176810 47 H 3.462205 4.386495 6.569983 3.940044 5.954572 48 H 4.608835 3.468012 4.877590 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430789 0.000000 9 N 9.176358 11.265798 7.627323 0.000000 10 C 1.320824 1.357194 5.736145 9.952847 0.000000 11 C 2.201438 1.321502 5.663094 11.335818 2.085608 12 C 2.431695 3.599831 3.369523 10.035418 3.470162 13 C 3.293630 4.409103 2.965388 10.001748 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723955 15 C 5.734113 6.925396 3.169175 10.357333 6.776802 16 C 4.710965 6.426967 1.304380 8.888124 5.982039 17 C 6.029217 8.036139 2.305425 7.756020 7.344984 18 C 5.241757 7.365715 1.377540 6.858430 6.547675 19 C 8.243793 10.390854 6.482207 1.162479 9.105148 20 C 5.630237 7.867177 2.461140 5.389747 6.854075 21 C 6.547407 8.799018 3.730686 4.829850 7.727807 22 C 7.270549 9.521299 4.875021 3.508335 8.343727 23 C 7.190340 9.401625 5.085704 2.591206 8.170461 24 C 6.363449 8.533006 4.248317 3.508902 7.345080 25 C 5.530818 7.726971 2.867745 4.831009 6.645726 26 C 4.018069 4.363504 4.421552 11.335310 4.647516 27 C 4.390314 4.473173 5.177615 11.501019 4.770025 28 C 5.474341 5.047075 6.526874 12.814191 5.615342 29 C 6.166010 5.501314 7.202010 13.905224 6.287933 30 C 5.907623 5.408156 6.683546 13.778267 6.194963 31 C 4.902427 4.858705 5.358712 12.559582 5.424186 32 H 2.100209 2.150289 6.356994 9.658073 1.081901 33 H 3.230214 2.148926 6.155769 12.279123 3.145715 34 H 3.253732 5.037942 1.905804 8.155850 4.394670 35 H 5.082963 6.123449 3.320572 10.941007 6.138305 36 H 6.899150 8.925826 3.349426 7.712845 8.199217 37 H 6.919588 9.124968 4.072019 5.633692 8.124337 38 H 8.103896 10.335507 5.833612 3.490935 9.145842 39 H 6.619725 8.676834 4.888209 3.492330 7.480760 40 H 5.115355 7.205841 2.520777 5.645355 6.206869 41 H 4.181888 4.544962 4.920266 10.692397 4.576215 42 H 7.113266 6.226656 8.275345 14.906661 7.112546 43 H 6.704508 6.077646 7.445159 14.691753 6.963779 44 H 3.259602 3.955544 4.080056 10.965142 4.116279 45 H 2.520741 4.186082 2.760399 9.208914 3.749353 46 H 5.634846 6.959448 2.985558 9.629304 6.662825 47 H 6.634149 7.914830 3.468630 10.540064 7.738669 48 H 6.076897 6.932245 4.175805 11.318461 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379858 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883197 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965564 2.518998 1.503243 2.479218 17 C 7.206962 4.782688 4.811616 3.912248 4.669269 18 C 6.669421 4.379717 4.263869 3.667461 4.342955 19 C 10.374480 8.959062 8.918721 8.913584 9.256466 20 C 7.386156 5.359533 5.275981 4.929740 5.473942 21 C 8.379368 6.405327 6.522810 6.142206 6.763197 22 C 9.258839 7.483789 7.588391 7.339765 7.878750 23 C 9.256708 7.670913 7.619972 7.537286 7.927652 24 C 8.367833 6.824727 6.587825 6.593387 6.867911 25 C 7.390200 5.626444 5.332675 5.231829 5.558180 26 C 3.299746 2.514497 1.523586 2.534748 2.994842 27 C 3.724046 3.582629 2.532698 3.619725 3.661317 28 C 4.385389 4.722796 3.806959 4.766751 4.653909 29 C 4.687416 5.081946 4.350881 5.121835 5.093094 30 C 4.351610 4.392887 3.848361 4.420316 4.634200 31 C 3.660612 3.108405 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628245 7.627539 33 H 1.081162 2.855913 3.585504 4.860578 5.904344 34 H 4.397157 2.661770 1.921872 2.470083 3.062076 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125462 5.740516 5.870902 4.948538 5.668864 37 H 8.625116 6.561789 6.816808 6.309118 7.040329 38 H 10.098508 8.346793 8.551243 8.271031 8.857028 39 H 8.614986 7.279918 6.928044 7.069139 7.210631 40 H 6.837127 5.136378 4.614036 4.607229 4.787263 41 H 4.018573 3.823989 2.724626 3.859936 3.813267 42 H 5.519596 6.129948 5.434746 6.172661 6.057185 43 H 4.996911 5.073692 4.697673 5.095519 5.347372 44 H 2.718990 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068709 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707050 3.511151 2.170146 1.092913 48 H 5.862979 4.236863 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402402 22 C 5.975350 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860725 6.240624 5.749204 10.281010 6.755765 27 C 4.868255 7.229968 6.544737 10.512119 7.359886 28 C 6.122596 8.522756 7.897412 11.846383 8.739471 29 C 6.573672 8.983922 8.545612 12.897759 9.538753 30 C 5.869175 8.214646 7.958922 12.719556 9.088154 31 C 4.527892 6.852969 6.606898 11.479943 7.760429 32 H 6.768169 7.946684 7.060851 8.904211 7.157133 33 H 5.721263 7.616368 7.214056 11.287714 8.079073 34 H 2.423307 4.170788 3.155573 7.093343 3.768567 35 H 2.118879 4.261864 4.330361 9.796774 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825934 2.737566 2.728297 4.581538 2.162645 38 H 6.862945 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632052 2.674488 3.407301 40 H 3.779801 4.033574 2.685854 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746489 6.893089 42 H 7.638027 10.050816 9.622183 13.915190 10.609143 43 H 6.515046 8.776701 8.662094 13.614894 9.866099 44 H 3.376758 5.133190 5.001422 9.872505 6.121795 45 H 2.554185 3.920948 3.532036 8.118870 4.475616 46 H 2.763856 4.791719 4.182512 8.565534 5.078152 47 H 2.689339 4.480398 4.393037 9.430223 5.579043 48 H 3.434342 5.703698 5.399228 10.233810 6.521394 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029959 9.070142 9.021927 7.912594 6.702597 27 C 8.693257 9.599843 9.351820 8.128877 7.044991 28 C 10.076017 10.982747 10.710323 9.465551 8.406263 29 C 10.839027 11.845405 11.699220 10.509102 9.368463 30 C 10.323040 11.429443 11.446174 10.350726 9.120974 31 C 8.969692 10.100004 10.178241 9.135217 7.873593 32 H 7.940262 8.389060 8.111438 7.339832 6.831462 33 H 9.098687 10.063270 10.119525 9.214557 8.156746 34 H 5.101003 5.995342 5.840099 4.722208 3.528046 35 H 6.800792 8.069976 8.397422 7.540836 6.166307 36 H 2.928292 4.248915 5.272147 5.287063 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244084 9.036016 8.656745 7.381734 6.399173 42 H 11.916315 12.911643 12.736539 11.525843 10.407204 43 H 11.054635 12.213240 12.312926 11.263327 10.000935 44 H 7.088605 8.245694 8.555068 7.776957 6.541113 45 H 5.419246 6.517927 6.812262 6.091293 4.901671 46 H 6.433240 7.420238 7.299549 6.144494 4.914647 47 H 6.774078 7.930433 8.086472 7.124121 5.812667 48 H 7.825993 8.928264 8.927688 7.816099 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616949 5.600283 6.417947 7.181058 7.194805 33 H 3.148159 3.671647 4.080249 4.070596 3.593796 34 H 3.193330 3.609410 4.993904 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294816 8.306223 9.593913 10.024530 9.210572 37 H 8.335425 9.139964 10.509761 11.159155 10.518713 38 H 10.049556 10.624828 12.009945 12.843226 12.381156 39 H 8.134074 8.165247 9.447521 10.583533 10.567223 40 H 5.881360 6.107139 7.445945 8.457207 8.301736 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651458 4.732495 5.438040 5.221052 47 H 4.004022 4.723062 5.635193 5.956286 5.402156 48 H 2.662843 3.187461 3.923780 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462103 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026037 4.972629 0.000000 35 H 2.829464 7.117590 4.766394 3.474562 0.000000 36 H 7.850880 8.751905 8.539373 5.213390 5.205144 37 H 9.141938 8.403441 9.278341 5.631055 6.814877 38 H 11.035651 9.149309 10.906054 7.019977 8.938915 39 H 9.429222 7.386022 9.487670 5.010176 8.078586 40 H 7.113777 6.459467 7.565909 2.740064 5.624288 41 H 3.368894 5.262453 4.235588 3.170676 4.520368 42 H 3.389605 7.960973 4.837570 6.929719 6.060491 43 H 2.135754 7.984205 4.096516 6.552614 4.572662 44 H 2.806491 5.154002 2.676838 3.641806 2.556949 45 H 4.104421 4.599070 3.786383 2.555045 3.024812 46 H 4.246076 7.405854 6.245129 2.639477 3.062180 47 H 4.424374 8.587221 6.821987 3.870947 2.512267 48 H 3.062524 7.870426 5.725292 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305466 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763456 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801650 10.082769 7.316169 5.416182 42 H 11.087534 12.242284 13.914768 11.558753 9.475789 43 H 9.723459 11.167119 13.133727 11.532038 9.223429 44 H 6.023853 7.103641 9.055030 8.290344 6.096564 45 H 4.826090 5.525862 7.338616 6.660647 4.587153 46 H 5.803125 6.868286 8.444923 6.372312 4.036969 47 H 5.371102 6.958240 8.858605 7.544100 5.157616 48 H 6.700431 8.105738 9.917373 8.081583 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490520 6.393202 6.056329 4.762126 4.404014 47 H 4.891512 6.870248 5.982051 4.903852 4.822664 48 H 3.550618 5.129054 4.541985 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596779030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000041 -0.000001 -0.000003 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 3.22D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2855 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000060 0.000000593 0.000000230 2 9 0.000000327 0.000001047 0.000000634 3 9 -0.000000302 0.000000478 -0.000000066 4 8 -0.000000129 -0.000000036 -0.000000062 5 7 0.000000655 -0.000000002 0.000000349 6 7 0.000000693 -0.000000602 0.000000388 7 7 0.000000859 -0.000000458 0.000000487 8 7 -0.000000219 0.000000078 -0.000000233 9 7 -0.000000507 -0.000002020 -0.000001170 10 6 0.000000812 -0.000000683 0.000000313 11 6 0.000000838 -0.000000037 0.000000481 12 6 0.000000405 0.000000122 0.000000406 13 6 0.000000057 0.000000308 0.000000154 14 6 -0.000000185 0.000000535 0.000000155 15 6 -0.000000549 0.000000807 -0.000000128 16 6 -0.000000074 0.000000509 0.000000055 17 6 -0.000000115 0.000000207 0.000000059 18 6 -0.000000154 -0.000000173 -0.000000117 19 6 -0.000000185 -0.000001834 -0.000000766 20 6 -0.000000198 -0.000000550 -0.000000364 21 6 -0.000000091 -0.000000724 -0.000000338 22 6 -0.000000301 -0.000001068 -0.000000504 23 6 -0.000000403 -0.000001285 -0.000000810 24 6 -0.000000405 -0.000001093 -0.000000886 25 6 -0.000000392 -0.000000714 -0.000000588 26 6 0.000000034 0.000000564 0.000000192 27 6 -0.000000190 0.000000442 0.000000090 28 6 -0.000000177 0.000000630 0.000000157 29 6 -0.000000030 0.000000973 0.000000333 30 6 0.000000114 0.000001134 0.000000549 31 6 0.000000199 0.000000897 0.000000518 32 1 0.000000888 -0.000001034 0.000000265 33 1 0.000000867 0.000000213 0.000000732 34 1 -0.000000174 -0.000000066 -0.000000189 35 1 -0.000000001 0.000000868 0.000000338 36 1 -0.000000045 0.000000116 0.000000048 37 1 0.000000039 -0.000000606 -0.000000182 38 1 -0.000000071 -0.000001293 -0.000000524 39 1 -0.000000551 -0.000001289 -0.000000922 40 1 -0.000000456 -0.000000586 -0.000000560 41 1 -0.000000268 0.000000160 -0.000000136 42 1 -0.000000054 0.000001141 0.000000394 43 1 0.000000237 0.000001405 0.000000710 44 1 0.000000608 0.000000431 0.000000607 45 1 0.000000462 0.000000026 0.000000346 46 1 -0.000000690 0.000000536 -0.000000294 47 1 -0.000000668 0.000000983 -0.000000119 48 1 -0.000000572 0.000000954 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000042 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 111 DE= 1.00D-11 DEPred=-7.37D-12 R=-1.36D+00 Trust test=-1.36D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00177 0.00298 0.00323 0.00413 0.00619 Eigenvalues --- 0.00807 0.00960 0.01129 0.01413 0.01638 Eigenvalues --- 0.01809 0.01928 0.02045 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02251 0.02262 0.02275 0.02298 0.02420 Eigenvalues --- 0.02501 0.02547 0.03243 0.04662 0.04692 Eigenvalues --- 0.04896 0.05153 0.05485 0.05554 0.05595 Eigenvalues --- 0.05794 0.05960 0.06749 0.06912 0.07346 Eigenvalues --- 0.07446 0.08544 0.08595 0.09838 0.12786 Eigenvalues --- 0.15116 0.15583 0.15756 0.15846 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16083 0.16179 0.16865 0.18346 Eigenvalues --- 0.19025 0.19350 0.20970 0.22014 0.22085 Eigenvalues --- 0.22367 0.22967 0.23278 0.23425 0.23986 Eigenvalues --- 0.24339 0.24565 0.24805 0.24947 0.25017 Eigenvalues --- 0.25138 0.25267 0.25811 0.26139 0.27061 Eigenvalues --- 0.27828 0.29575 0.29834 0.30726 0.31537 Eigenvalues --- 0.33032 0.33726 0.34440 0.34506 0.34538 Eigenvalues --- 0.34608 0.34689 0.34799 0.35337 0.35419 Eigenvalues --- 0.35428 0.35465 0.35492 0.35497 0.35667 Eigenvalues --- 0.35828 0.35968 0.36087 0.36628 0.37091 Eigenvalues --- 0.40195 0.40324 0.41143 0.42214 0.42447 Eigenvalues --- 0.43011 0.44534 0.45511 0.45965 0.46713 Eigenvalues --- 0.46879 0.46965 0.47585 0.47751 0.48056 Eigenvalues --- 0.48304 0.49124 0.49339 0.51001 0.51591 Eigenvalues --- 0.52583 0.54003 0.54369 0.56535 0.59610 Eigenvalues --- 0.63437 0.67865 1.26585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.97803194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76612949D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84685 R7 2.54838 0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 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D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.790989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976644 6.695432 2 9 0 -1.994689 10.815161 2.800198 3 9 0 2.387066 9.360024 -0.035994 4 8 0 1.081033 8.426387 4.479693 5 7 0 1.111808 11.204138 5.090483 6 7 0 2.122534 10.931655 5.940632 7 7 0 2.691122 12.623247 4.552725 8 7 0 -0.489726 7.380874 6.490466 9 7 0 3.765535 4.212339 11.970358 10 6 0 3.042682 11.807427 5.578795 11 6 0 1.467814 12.209646 4.271977 12 6 0 -0.110347 10.433946 5.116212 13 6 0 -0.055249 9.193690 4.184282 14 6 0 -1.352904 8.342873 4.379067 15 6 0 -1.366166 7.118970 3.456179 16 6 0 -1.476037 7.894222 5.808504 17 6 0 -2.183963 7.277365 8.050540 18 6 0 -0.864695 7.031792 7.769199 19 6 0 2.980425 4.692408 11.260082 20 6 0 0.122871 6.437170 8.679383 21 6 0 -0.115407 6.360226 10.059251 22 6 0 0.815443 5.786575 10.908680 23 6 0 2.015174 5.282109 10.387267 24 6 0 2.268708 5.360186 9.011581 25 6 0 1.328072 5.933199 8.170875 26 6 0 0.069020 9.646631 2.734898 27 6 0 1.185417 9.289379 1.978347 28 6 0 1.299982 9.719836 0.665837 29 6 0 0.336201 10.505654 0.054430 30 6 0 -0.782286 10.869034 0.796877 31 6 0 -0.894952 10.438596 2.108463 32 1 0 4.000108 11.862395 6.079617 33 1 0 0.813085 12.606164 3.508423 34 1 0 0.897910 7.979773 5.329483 35 1 0 -2.211507 8.977348 4.142500 36 1 0 -2.733959 7.070017 8.957335 37 1 0 -1.029312 6.766862 10.479610 38 1 0 0.623705 5.734019 11.974921 39 1 0 3.197107 4.969586 8.608834 40 1 0 1.518940 5.987343 7.104948 41 1 0 1.958322 8.675348 2.423474 42 1 0 0.459780 10.823346 -0.974732 43 1 0 -1.569058 11.481924 0.371082 44 1 0 -0.941546 11.084419 4.839238 45 1 0 -0.251308 10.109655 6.148733 46 1 0 -0.485293 6.498885 3.638169 47 1 0 -2.260641 6.517207 3.635772 48 1 0 -1.365692 7.427314 2.407839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916353 0.000000 3 F 8.710048 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441392 3.879051 5.595338 2.844277 0.000000 6 N 5.931238 5.179520 6.185472 3.081466 1.348543 7 N 7.626796 5.319525 5.638919 4.495704 2.190271 8 N 2.553702 5.260924 7.401868 2.757460 4.375181 9 N 9.342806 12.683425 13.135879 9.004155 10.161702 10 C 7.211647 5.837834 6.159989 4.060483 2.081029 11 C 6.590654 4.012437 5.246330 3.808647 1.344522 12 C 4.083917 3.009983 5.825427 2.419676 1.444825 13 C 4.031220 2.882063 4.878863 1.402553 2.495019 14 C 2.845499 3.002819 5.874924 2.437447 3.842883 15 C 3.712545 3.806203 5.595028 2.957313 5.049742 16 C 1.734622 4.225019 7.157534 2.930451 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919763 18 C 2.540639 6.346789 8.770156 4.068366 5.337654 19 C 8.183166 11.567606 12.236831 7.970192 9.162876 20 C 3.979676 7.629920 9.467178 4.744729 6.048320 21 C 4.695247 8.721927 10.824746 6.068934 7.046857 22 C 6.069245 9.946407 11.620044 6.954928 7.955453 23 C 6.759230 10.210646 11.198753 6.757110 7.996400 24 C 6.292593 9.301322 9.892994 5.599123 7.131985 25 C 4.977817 7.982385 8.956411 4.461148 6.108877 26 C 5.260879 2.372472 3.623992 2.357430 3.010319 27 C 6.418400 3.621675 2.346598 2.648090 3.654738 28 C 7.588176 4.075548 1.343050 4.033168 4.670765 29 C 7.835390 3.614981 2.350891 4.945814 5.143080 30 C 6.922490 2.342247 3.607710 4.796000 4.704779 31 C 5.602184 1.352672 4.066159 3.684594 3.674995 32 H 7.998991 6.912951 6.801799 4.784026 3.123134 33 H 6.771966 3.404830 5.057443 4.299499 2.134907 34 H 4.096820 4.775337 5.736813 0.977313 3.240278 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447718 7.244513 10.599481 6.036819 6.843495 37 H 4.419104 8.734646 11.356674 6.573171 7.301815 38 H 6.765907 10.809697 12.669627 7.977245 8.806585 39 H 7.118198 9.739905 9.729602 5.785935 7.456333 40 H 4.922006 7.360998 7.944915 3.610078 5.607029 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869088 4.502731 2.595567 5.990168 6.112035 43 H 7.364211 2.554670 4.507669 5.765411 5.434791 44 H 4.146807 2.310692 6.149884 3.359350 2.072128 45 H 3.494274 3.840548 6.765635 2.719231 2.043495 46 H 4.204406 4.648733 5.471383 2.622366 5.176809 47 H 3.462207 4.386494 6.569981 3.940045 5.954571 48 H 4.608835 3.468010 4.877589 3.358153 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442326 6.430794 0.000000 9 N 9.176396 11.265834 7.627324 0.000000 10 C 1.320824 1.357194 5.736150 9.952887 0.000000 11 C 2.201438 1.321502 5.663099 11.335850 2.085608 12 C 2.431694 3.599831 3.369532 10.035445 3.470162 13 C 3.293634 4.409100 2.965393 10.001760 4.286428 14 C 4.606403 5.891172 2.475586 10.044274 5.723955 15 C 5.734117 6.925392 3.169170 10.357321 6.776803 16 C 4.710963 6.426964 1.304380 8.888126 5.982037 17 C 6.029217 8.036145 2.305425 7.756022 7.344985 18 C 5.241767 7.365725 1.377540 6.858432 6.547683 19 C 8.243829 10.390887 6.482209 1.162479 9.105185 20 C 5.630257 7.867196 2.461140 5.389748 6.854094 21 C 6.547470 8.799084 3.730692 4.829850 7.727873 22 C 7.270614 9.521367 4.875026 3.508336 8.343796 23 C 7.190373 9.401654 5.085705 2.591206 8.170493 24 C 6.363439 8.532989 4.248313 3.508903 7.345065 25 C 5.530797 7.726944 2.867739 4.831009 6.645700 26 C 4.018077 4.363503 4.421554 11.335320 4.647522 27 C 4.390326 4.473169 5.177616 11.501026 4.770034 28 C 5.474355 5.047074 6.526875 12.814197 5.615353 29 C 6.166023 5.501318 7.202011 13.905232 6.287945 30 C 5.907633 5.408162 6.683548 13.778278 6.194974 31 C 4.902434 4.858708 5.358715 12.559593 5.424193 32 H 2.100209 2.150289 6.356999 9.658116 1.081901 33 H 3.230214 2.148926 6.155774 12.279153 3.145715 34 H 3.253738 5.037937 1.905806 8.155859 4.394671 35 H 5.082963 6.123449 3.320573 10.941010 6.138306 36 H 6.899150 8.925831 3.349427 7.712850 8.199218 37 H 6.919678 9.125066 4.072030 5.633691 8.124433 38 H 8.103984 10.335603 5.833619 3.490935 9.145938 39 H 6.619688 8.676783 4.888203 3.492331 7.480712 40 H 5.115289 7.205767 2.520765 5.645355 6.206796 41 H 4.181900 4.544954 4.920267 10.692402 4.576222 42 H 7.113279 6.226661 8.275346 14.906669 7.112560 43 H 6.704516 6.077654 7.445161 14.691764 6.963790 44 H 3.259600 3.955547 4.080066 10.965170 4.116279 45 H 2.520737 4.186082 2.760411 9.208945 3.749351 46 H 5.634851 6.959442 2.985553 9.629289 6.662827 47 H 6.634151 7.914827 3.468622 10.540044 7.738669 48 H 6.076904 6.932243 4.175802 11.318450 6.976684 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552342 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965565 2.518998 1.503243 2.479218 17 C 7.206970 4.782695 4.811619 3.912248 4.669265 18 C 6.669432 4.379729 4.263875 3.667462 4.342949 19 C 10.374510 8.959088 8.918732 8.913585 9.256454 20 C 7.386175 5.359552 5.275989 4.929740 5.473933 21 C 8.379430 6.405377 6.522836 6.142213 6.763183 22 C 9.258902 7.483838 7.588416 7.339771 7.878735 23 C 9.256735 7.670938 7.619982 7.537287 7.927641 24 C 8.367818 6.824723 6.587818 6.593383 6.867905 25 C 7.390177 5.626432 5.332663 5.231823 5.558177 26 C 3.299740 2.514497 1.523586 2.534747 2.994841 27 C 3.724036 3.582629 2.532698 3.619724 3.661316 28 C 4.385380 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081947 4.350881 5.121834 5.093091 30 C 4.351610 4.392888 3.848361 4.420315 4.634198 31 C 3.660611 3.108406 2.562015 3.123686 3.613626 32 H 3.130601 4.456956 5.211545 6.628246 7.627542 33 H 1.081162 2.855914 3.585494 4.860574 5.904334 34 H 4.397151 2.661772 1.921872 2.470081 3.062073 35 H 4.899175 2.735812 2.167487 1.093491 2.153882 36 H 8.125470 5.740521 5.870904 4.948537 5.668860 37 H 8.625210 6.561862 6.816849 6.309132 7.040314 38 H 10.098595 8.346858 8.551278 8.271040 8.857011 39 H 8.614943 7.279896 6.928024 7.069130 7.210628 40 H 6.837060 5.136334 4.614003 4.607217 4.787268 41 H 4.018559 3.823989 2.724627 3.859935 3.813267 42 H 5.519593 6.129949 5.434746 6.172660 6.057182 43 H 4.996914 5.073693 4.697673 5.095518 5.347369 44 H 2.718995 1.091202 2.188458 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068701 4.220178 2.783011 2.168404 1.092503 47 H 6.834471 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735074 6.607122 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227270 0.000000 21 C 4.719461 3.025721 2.501355 3.715882 1.402402 22 C 5.975354 4.403165 3.772238 2.451087 2.423365 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942212 3.762446 2.451167 2.423813 25 C 4.158057 3.762400 2.485252 3.716588 1.401812 26 C 3.860724 6.240626 5.749208 10.281020 6.755771 27 C 4.868255 7.229969 6.544739 10.512125 7.359890 28 C 6.122595 8.522756 7.897414 11.846389 8.739474 29 C 6.573671 8.983922 8.545614 12.897766 9.538757 30 C 5.869174 8.214647 7.958925 12.719566 9.088159 31 C 4.527892 6.852971 6.606902 11.479954 7.760436 32 H 6.768165 7.946683 7.060858 8.904251 7.157151 33 H 5.721263 7.616379 7.214068 11.287742 8.079091 34 H 2.423305 4.170788 3.155575 7.093351 3.768572 35 H 2.118879 4.261864 4.330362 9.796777 5.699574 36 H 3.489530 1.080632 2.215238 6.603775 2.939257 37 H 4.825944 2.737556 2.728299 4.581537 2.162646 38 H 6.862951 5.066131 4.646251 2.673963 3.406732 39 H 6.183334 5.881620 4.632053 2.674489 3.407302 40 H 3.779795 4.033583 2.685856 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746494 6.893092 42 H 7.638026 10.050816 9.622185 13.915197 10.609146 43 H 6.515045 8.776702 8.662097 13.614905 9.866105 44 H 3.376761 5.133198 5.001436 9.872532 6.121815 45 H 2.554184 3.920955 3.532052 8.118900 4.475639 46 H 2.763855 4.791715 4.182504 8.565519 5.078141 47 H 2.689338 4.480391 4.393026 9.430205 5.579028 48 H 3.434342 5.703695 5.399224 10.233799 6.521386 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029983 9.070166 9.021936 7.912585 6.702585 27 C 8.693278 9.599862 9.351825 8.128865 7.044976 28 C 10.076037 10.982766 10.710328 9.465539 8.406248 29 C 10.839048 11.845426 11.699226 10.509091 9.368449 30 C 10.323065 11.429467 11.446183 10.350717 9.120961 31 C 8.969717 10.100029 10.178251 9.135209 7.873581 32 H 7.940328 8.389131 8.111472 7.339815 6.831435 33 H 9.098747 10.063330 10.119551 9.214542 8.156723 34 H 5.101024 5.995361 5.840107 4.722200 3.528032 35 H 6.800803 8.069986 8.397425 7.540833 6.166302 36 H 2.928282 4.248909 5.272152 5.287074 4.290801 37 H 1.085024 2.132647 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158948 3.409864 3.873832 39 H 3.874317 3.410145 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244103 9.036034 8.656749 7.381720 6.399158 42 H 11.916336 12.911663 12.736545 11.525832 10.407190 43 H 11.054660 12.213264 12.312936 11.263319 10.000924 44 H 7.088656 8.245744 8.555093 7.776955 6.541104 45 H 5.419302 6.517981 6.812291 6.091292 4.901661 46 H 6.433221 7.420218 7.299534 6.144487 4.914643 47 H 6.774050 7.930405 8.086455 7.124116 5.812666 48 H 7.825982 8.928252 8.927678 7.816092 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616958 5.600295 6.417963 7.181075 7.194818 33 H 3.148144 3.671624 4.080226 4.070580 3.593787 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294817 8.306224 9.593912 10.024530 9.210573 37 H 8.335464 9.139999 10.509795 11.159192 10.518753 38 H 10.049589 10.624857 12.009974 12.843258 12.381190 39 H 8.134052 8.165222 9.447494 10.583508 10.567201 40 H 5.881326 6.107104 7.445912 8.457175 8.301706 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651457 4.732493 5.438036 5.221049 47 H 4.004021 4.723062 5.635191 5.956283 5.402154 48 H 2.662843 3.187461 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462112 0.000000 33 H 3.094452 4.161893 0.000000 34 H 4.431155 5.026040 4.972620 0.000000 35 H 2.829464 7.117590 4.766394 3.474560 0.000000 36 H 7.850881 8.751903 8.539385 5.213391 5.205143 37 H 9.141979 8.403538 9.278433 5.631087 6.814895 38 H 11.035686 9.149410 10.906138 7.020003 8.938928 39 H 9.429201 7.385970 9.487627 5.010157 8.078577 40 H 7.113747 6.459391 7.565846 2.740024 5.624276 41 H 3.368894 5.262465 4.235563 3.170676 4.520368 42 H 3.389605 7.960991 4.837555 6.929718 6.060490 43 H 2.135754 7.984218 4.096514 6.552613 4.572662 44 H 2.806491 5.154001 2.676846 3.641808 2.556950 45 H 4.104420 4.599067 3.786387 2.555048 3.024809 46 H 4.246074 7.405858 6.245116 2.639475 3.062180 47 H 4.424372 8.587223 6.821980 3.870944 2.512267 48 H 3.062522 7.870433 5.725281 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305438 0.000000 38 H 4.707932 2.456661 0.000000 39 H 6.301651 4.959094 4.305497 0.000000 40 H 4.763473 4.299951 4.958049 2.472598 0.000000 41 H 8.202800 8.801681 10.082795 7.316142 5.416145 42 H 11.087534 12.242320 13.914799 11.558728 9.475758 43 H 9.723460 11.167160 13.133762 11.532017 9.223400 44 H 6.023861 7.103717 9.055096 8.290324 6.096525 45 H 4.826096 5.525943 7.338685 6.660628 4.587110 46 H 5.803122 6.868266 8.444900 6.372310 4.036977 47 H 5.371096 6.958205 8.858569 7.544103 5.157633 48 H 6.700427 8.105729 9.917359 8.081578 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986161 4.529481 0.000000 45 H 4.562593 7.194356 6.082832 1.772391 0.000000 46 H 3.490520 6.393198 6.056326 4.762128 4.404014 47 H 4.891512 6.870245 5.982048 4.903853 4.822663 48 H 3.550620 5.129051 4.541982 4.412032 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9590792870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000057 -0.000001 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2856 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000132 0.000000579 0.000000262 2 9 0.000000311 0.000001077 0.000000642 3 9 -0.000000335 0.000000499 -0.000000050 4 8 -0.000000069 0.000000020 -0.000000315 5 7 0.000000587 -0.000000204 0.000000387 6 7 0.000000653 -0.000000427 0.000000297 7 7 0.000000975 -0.000000391 0.000000469 8 7 -0.000000237 -0.000000006 -0.000000060 9 7 -0.000000457 -0.000002025 -0.000001135 10 6 0.000000820 -0.000000820 0.000000320 11 6 0.000000771 -0.000000062 0.000000720 12 6 0.000000551 0.000000105 0.000000324 13 6 0.000000093 0.000000499 0.000000156 14 6 -0.000000122 0.000000596 0.000000090 15 6 -0.000000531 0.000000773 -0.000000035 16 6 -0.000000065 0.000000279 0.000000076 17 6 -0.000000014 0.000000177 -0.000000080 18 6 -0.000000140 -0.000000133 -0.000000094 19 6 -0.000000433 -0.000001710 -0.000000982 20 6 -0.000000213 -0.000000510 -0.000000337 21 6 -0.000000105 -0.000000716 -0.000000479 22 6 0.000000016 -0.000001158 -0.000000594 23 6 -0.000000395 -0.000001281 -0.000000712 24 6 -0.000000517 -0.000001141 -0.000000728 25 6 -0.000000409 -0.000000754 -0.000000514 26 6 0.000000004 0.000000541 0.000000287 27 6 -0.000000067 0.000000389 -0.000000004 28 6 -0.000000227 0.000000636 0.000000144 29 6 0.000000004 0.000000997 0.000000369 30 6 0.000000183 0.000001111 0.000000497 31 6 0.000000051 0.000000963 0.000000428 32 1 0.000000912 -0.000001016 0.000000235 33 1 0.000000807 0.000000263 0.000000676 34 1 -0.000000175 -0.000000221 0.000000064 35 1 -0.000000036 0.000000918 0.000000322 36 1 0.000000025 0.000000139 0.000000029 37 1 0.000000057 -0.000000536 -0.000000183 38 1 -0.000000044 -0.000001237 -0.000000537 39 1 -0.000000599 -0.000001300 -0.000000902 40 1 -0.000000497 -0.000000611 -0.000000591 41 1 -0.000000257 0.000000139 -0.000000123 42 1 -0.000000048 0.000001129 0.000000430 43 1 0.000000245 0.000001399 0.000000736 44 1 0.000000560 0.000000449 0.000000546 45 1 0.000000462 0.000000044 0.000000378 46 1 -0.000000686 0.000000554 -0.000000287 47 1 -0.000000705 0.000000969 -0.000000113 48 1 -0.000000571 0.000001016 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000044 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= -5.32D-11 DEPred=-1.79D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00182 0.00293 0.00323 0.00410 0.00610 Eigenvalues --- 0.00812 0.00963 0.01140 0.01410 0.01639 Eigenvalues --- 0.01809 0.01929 0.02049 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02252 0.02262 0.02276 0.02297 0.02420 Eigenvalues --- 0.02501 0.02552 0.03245 0.04658 0.04692 Eigenvalues --- 0.04922 0.05157 0.05485 0.05552 0.05597 Eigenvalues --- 0.05828 0.05968 0.06746 0.06914 0.07351 Eigenvalues --- 0.07444 0.08556 0.08599 0.09845 0.12782 Eigenvalues --- 0.15095 0.15579 0.15776 0.15852 0.15961 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16178 0.16861 0.18386 Eigenvalues --- 0.19021 0.19357 0.20959 0.22025 0.22155 Eigenvalues --- 0.22398 0.22969 0.23272 0.23425 0.23980 Eigenvalues --- 0.24348 0.24581 0.24804 0.24946 0.25017 Eigenvalues --- 0.25142 0.25264 0.25810 0.26151 0.27056 Eigenvalues --- 0.27817 0.29572 0.29820 0.30714 0.31531 Eigenvalues --- 0.33019 0.33723 0.34443 0.34507 0.34537 Eigenvalues --- 0.34614 0.34688 0.34799 0.35337 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35497 0.35667 Eigenvalues --- 0.35827 0.35968 0.36094 0.36629 0.37091 Eigenvalues --- 0.40178 0.40334 0.41114 0.42207 0.42447 Eigenvalues --- 0.43001 0.44577 0.45509 0.46010 0.46737 Eigenvalues --- 0.46874 0.46962 0.47582 0.47765 0.48055 Eigenvalues --- 0.48303 0.49210 0.49326 0.51043 0.51643 Eigenvalues --- 0.52576 0.54024 0.54367 0.56524 0.59601 Eigenvalues --- 0.63409 0.67869 1.26595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.96449092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82079151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84685 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.675531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976624 6.695420 2 9 0 -1.994689 10.815160 2.800202 3 9 0 2.387073 9.360044 -0.035989 4 8 0 1.081032 8.426377 4.479689 5 7 0 1.111803 11.204129 5.090492 6 7 0 2.122536 10.931637 5.940630 7 7 0 2.691107 12.623253 4.552744 8 7 0 -0.489728 7.380863 6.490458 9 7 0 3.765540 4.212363 11.970363 10 6 0 3.042678 11.807419 5.578798 11 6 0 1.467798 12.209652 4.271999 12 6 0 -0.110349 10.433933 5.116218 13 6 0 -0.055249 9.193682 4.184281 14 6 0 -1.352905 8.342864 4.379059 15 6 0 -1.366163 7.118965 3.456166 16 6 0 -1.476040 7.894207 5.808494 17 6 0 -2.183966 7.277350 8.050531 18 6 0 -0.864697 7.031783 7.769191 19 6 0 2.980428 4.692427 11.260085 20 6 0 0.122872 6.437169 8.679378 21 6 0 -0.115383 6.360281 10.059253 22 6 0 0.815468 5.786637 10.908686 23 6 0 2.015175 5.282121 10.387268 24 6 0 2.268687 5.360143 9.011574 25 6 0 1.328050 5.933151 8.170866 26 6 0 0.069021 9.646631 2.734899 27 6 0 1.185421 9.289384 1.978349 28 6 0 1.299988 9.719850 0.665842 29 6 0 0.336208 10.505672 0.054438 30 6 0 -0.782281 10.869046 0.796884 31 6 0 -0.894950 10.438599 2.108467 32 1 0 4.000108 11.862382 6.079614 33 1 0 0.813061 12.606180 3.508457 34 1 0 0.897910 7.979762 5.329479 35 1 0 -2.211508 8.977339 4.142493 36 1 0 -2.733961 7.069999 8.957326 37 1 0 -1.029269 6.766958 10.479613 38 1 0 0.623749 5.734124 11.974932 39 1 0 3.197068 4.969505 8.608824 40 1 0 1.518900 5.987253 7.104933 41 1 0 1.958325 8.675352 2.423474 42 1 0 0.459789 10.823370 -0.974722 43 1 0 -1.569052 11.481937 0.371091 44 1 0 -0.941549 11.084405 4.839246 45 1 0 -0.251310 10.109636 6.148737 46 1 0 -0.485291 6.498879 3.638155 47 1 0 -2.260639 6.517200 3.635753 48 1 0 -1.365687 7.427313 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916353 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441393 3.879048 5.595335 2.844280 0.000000 6 N 5.931244 5.179516 6.185455 3.081462 1.348543 7 N 7.626796 5.319519 5.638923 4.495714 2.190271 8 N 2.553702 5.260921 7.401868 2.757459 4.375176 9 N 9.342805 12.683415 13.135878 9.004149 10.161680 10 C 7.211651 5.837828 6.159976 4.060485 2.081029 11 C 6.590652 4.012432 5.246342 3.808660 1.344522 12 C 4.083917 3.009983 5.825426 2.419677 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874925 2.437447 3.842884 15 C 3.712546 3.806205 5.595031 2.957311 5.049743 16 C 1.734623 4.225019 7.157536 2.930452 4.262399 17 C 1.713046 6.333867 9.519655 4.973066 5.919756 18 C 2.540638 6.346784 8.770156 4.068363 5.337644 19 C 8.183164 11.567596 12.236830 7.970186 9.162855 20 C 3.979676 7.629913 9.467177 4.744725 6.048305 21 C 4.695248 8.721901 10.824730 6.068913 7.046804 22 C 6.069246 9.946383 11.620030 6.954909 7.955402 23 C 6.759228 10.210636 11.198752 6.757105 7.996380 24 C 6.292591 9.301330 9.893009 5.599135 7.132001 25 C 4.977814 7.982395 8.956428 4.461164 6.108902 26 C 5.260879 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648089 3.654736 28 C 7.588177 4.075548 1.343050 4.033167 4.670763 29 C 7.835391 3.614981 2.350891 4.945814 5.143076 30 C 6.922491 2.342247 3.607710 4.796000 4.704775 31 C 5.602184 1.352672 4.066159 3.684594 3.674992 32 H 7.998999 6.912945 6.801778 4.784025 3.123134 33 H 6.771959 3.404825 5.057471 4.299517 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240279 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244510 10.599482 6.036818 6.843489 37 H 4.419105 8.734605 11.356645 6.573138 7.301733 38 H 6.765908 10.809663 12.669603 7.977218 8.806513 39 H 7.118194 9.739924 9.729631 5.785960 7.456375 40 H 4.922000 7.361025 7.944949 3.610120 5.607093 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112031 43 H 7.364212 2.554670 4.507669 5.765411 5.434786 44 H 4.146804 2.310691 6.149884 3.359350 2.072128 45 H 3.494275 3.840549 6.765634 2.719231 2.043495 46 H 4.204407 4.648734 5.471387 2.622364 5.176810 47 H 3.462208 4.386495 6.569983 3.940044 5.954572 48 H 4.608836 3.468012 4.877591 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442323 6.430793 0.000000 9 N 9.176371 11.265813 7.627323 0.000000 10 C 1.320824 1.357194 5.736149 9.952864 0.000000 11 C 2.201438 1.321502 5.663097 11.335830 2.085608 12 C 2.431695 3.599831 3.369525 10.035425 3.470162 13 C 3.293629 4.409104 2.965390 10.001751 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723955 15 C 5.734113 6.925396 3.169173 10.357329 6.776802 16 C 4.710965 6.426967 1.304380 8.888125 5.982040 17 C 6.029217 8.036139 2.305425 7.756020 7.344984 18 C 5.241761 7.365718 1.377540 6.858430 6.547678 19 C 8.243806 10.390868 6.482207 1.162479 9.105163 20 C 5.630244 7.867184 2.461140 5.389747 6.854082 21 C 6.547415 8.799026 3.730686 4.829850 7.727816 22 C 7.270560 9.521310 4.875021 3.508335 8.343739 23 C 7.190351 9.401637 5.085704 2.591206 8.170474 24 C 6.363459 8.533017 4.248316 3.508902 7.345092 25 C 5.530825 7.726979 2.867744 4.831009 6.645734 26 C 4.018068 4.363504 4.421553 11.335312 4.647515 27 C 4.390313 4.473173 5.177616 11.501022 4.770025 28 C 5.474340 5.047075 6.526875 12.814194 5.615341 29 C 6.166009 5.501314 7.202011 13.905226 6.287932 30 C 5.907622 5.408156 6.683547 13.778271 6.194963 31 C 4.902426 4.858704 5.358713 12.559585 5.424185 32 H 2.100209 2.150289 6.356998 9.658091 1.081901 33 H 3.230214 2.148926 6.155772 12.279134 3.145715 34 H 3.253734 5.037945 1.905805 8.155853 4.394673 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899150 8.925824 3.349426 7.712845 8.199216 37 H 6.919595 9.124975 4.072020 5.633692 8.124345 38 H 8.103907 10.335518 5.833612 3.490935 9.145854 39 H 6.619735 8.676845 4.888209 3.492330 7.480772 40 H 5.115360 7.205847 2.520776 5.645355 6.206876 41 H 4.181886 4.544963 4.920267 10.692399 4.576214 42 H 7.113265 6.226656 8.275346 14.906664 7.112545 43 H 6.704507 6.077646 7.445160 14.691756 6.963778 44 H 3.259602 3.955544 4.080058 10.965148 4.116279 45 H 2.520742 4.186082 2.760402 9.208922 3.749353 46 H 5.634846 6.959449 2.985556 9.629299 6.662826 47 H 6.634149 7.914831 3.468628 10.540058 7.738669 48 H 6.076897 6.932246 4.175804 11.318458 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379858 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965564 2.518998 1.503243 2.479218 17 C 7.206961 4.782687 4.811616 3.912248 4.669269 18 C 6.669423 4.379718 4.263870 3.667461 4.342954 19 C 10.374491 8.959068 8.918724 8.913584 9.256462 20 C 7.386161 5.359536 5.275982 4.929740 5.473940 21 C 8.379374 6.405331 6.522812 6.142206 6.763195 22 C 9.258848 7.483795 7.588394 7.339766 7.878748 23 C 9.256717 7.670918 7.619974 7.537286 7.927649 24 C 8.367841 6.824732 6.587827 6.593387 6.867908 25 C 7.390207 5.626447 5.332676 5.231829 5.558177 26 C 3.299747 2.514497 1.523586 2.534748 2.994842 27 C 3.724047 3.582629 2.532698 3.619725 3.661318 28 C 4.385390 4.722796 3.806959 4.766751 4.653909 29 C 4.687416 5.081946 4.350881 5.121835 5.093094 30 C 4.351610 4.392888 3.848361 4.420316 4.634200 31 C 3.660612 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628246 7.627539 33 H 1.081162 2.855913 3.585504 4.860578 5.904344 34 H 4.397159 2.661771 1.921872 2.470083 3.062075 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125460 5.740514 5.870901 4.948538 5.668865 37 H 8.625122 6.561793 6.816811 6.309118 7.040328 38 H 10.098517 8.346800 8.551247 8.271032 8.857026 39 H 8.614995 7.279923 6.928046 7.069138 7.210627 40 H 6.837132 5.136380 4.614037 4.607228 4.787260 41 H 4.018574 3.823989 2.724626 3.859936 3.813268 42 H 5.519597 6.129948 5.434746 6.172661 6.057185 43 H 4.996910 5.073692 4.697673 5.095519 5.347372 44 H 2.718990 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068710 4.220178 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862980 4.236863 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402402 22 C 5.975350 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860725 6.240624 5.749205 10.281013 6.755766 27 C 4.868255 7.229968 6.544738 10.512121 7.359887 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983921 8.545612 12.897761 9.538754 30 C 5.869175 8.214645 7.958922 12.719559 9.088155 31 C 4.527892 6.852969 6.606898 11.479946 7.760430 32 H 6.768170 7.946685 7.060855 8.904229 7.157141 33 H 5.721263 7.616366 7.214057 11.287724 8.079077 34 H 2.423307 4.170788 3.155573 7.093345 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737566 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632052 2.674488 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264779 9.746491 6.893090 42 H 7.638027 10.050815 9.622183 13.915193 10.609144 43 H 6.515045 8.776700 8.662094 13.614897 9.866100 44 H 3.376757 5.133188 5.001423 9.872511 6.121798 45 H 2.554184 3.920947 3.532038 8.118877 4.475620 46 H 2.763855 4.791719 4.182510 8.565529 5.078149 47 H 2.689339 4.480398 4.393035 9.430218 5.579040 48 H 3.434342 5.703699 5.399228 10.233806 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029961 9.070145 9.021929 7.912595 6.702598 27 C 8.693259 9.599845 9.351822 8.128878 7.044992 28 C 10.076019 10.982749 10.710325 9.465552 8.406263 29 C 10.839028 11.845408 11.699222 10.509103 9.368463 30 C 10.323042 11.429446 11.446177 10.350728 9.120974 31 C 8.969694 10.100007 10.178243 9.135218 7.873593 32 H 7.940272 8.389073 8.111453 7.339845 6.831472 33 H 9.098692 10.063278 10.119533 9.214565 8.156751 34 H 5.101005 5.995344 5.840101 4.722209 3.528047 35 H 6.800793 8.069977 8.397422 7.540836 6.166307 36 H 2.928291 4.248914 5.272147 5.287063 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244086 9.036018 8.656747 7.381735 6.399174 42 H 11.916317 12.911645 12.736541 11.525844 10.407204 43 H 11.054637 12.213242 12.312928 11.263328 10.000936 44 H 7.088609 8.245700 8.555073 7.776961 6.541116 45 H 5.419251 6.517933 6.812269 6.091298 4.901675 46 H 6.433237 7.420234 7.299545 6.144489 4.914643 47 H 6.774075 7.930429 8.086467 7.124116 5.812663 48 H 7.825991 8.928262 8.927685 7.816095 6.534627 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616949 5.600282 6.417945 7.181057 7.194804 33 H 3.148160 3.671650 4.080252 4.070598 3.593797 34 H 3.193330 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294816 8.306223 9.593912 10.024530 9.210572 37 H 8.335428 9.139966 10.509763 11.159157 10.518716 38 H 10.049559 10.624830 12.009947 12.843229 12.381159 39 H 8.134075 8.165248 9.447521 10.583534 10.567224 40 H 5.881360 6.107139 7.445945 8.457207 8.301736 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321367 3.651459 4.732496 5.438040 5.221052 47 H 4.004022 4.723063 5.635193 5.956286 5.402156 48 H 2.662843 3.187461 3.923781 4.232160 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462102 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026040 4.972632 0.000000 35 H 2.829464 7.117590 4.766393 3.474561 0.000000 36 H 7.850879 8.751905 8.539370 5.213390 5.205144 37 H 9.141941 8.403450 9.278346 5.631057 6.814878 38 H 11.035654 9.149323 10.906062 7.019979 8.938916 39 H 9.429223 7.386036 9.487678 5.010177 8.078586 40 H 7.113777 6.459475 7.565913 2.740065 5.624287 41 H 3.368894 5.262452 4.235590 3.170677 4.520368 42 H 3.389605 7.960971 4.837572 6.929719 6.060491 43 H 2.135754 7.984204 4.096517 6.552614 4.572661 44 H 2.806491 5.154002 2.676837 3.641806 2.556949 45 H 4.104421 4.599071 3.786383 2.555046 3.024812 46 H 4.246076 7.405855 6.245131 2.639476 3.062180 47 H 4.424373 8.587222 6.821987 3.870946 2.512267 48 H 3.062523 7.870426 5.725293 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305464 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763456 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801652 10.082771 7.316170 5.416182 42 H 11.087534 12.242286 13.914771 11.558754 9.475789 43 H 9.723458 11.167122 13.133730 11.532039 9.223428 44 H 6.023851 7.103646 9.055036 8.290349 6.096565 45 H 4.826088 5.525867 7.338623 6.660652 4.587155 46 H 5.803126 6.868284 8.444920 6.372307 4.036965 47 H 5.371104 6.958238 8.858601 7.544095 5.157612 48 H 6.700431 8.105737 9.917371 8.081579 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490522 6.393202 6.056329 4.762126 4.404014 47 H 4.891513 6.870248 5.982051 4.903851 4.822664 48 H 3.550619 5.129054 4.541985 4.412030 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594762479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000050 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 3.77D-15 for 3114. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3114. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3047 2475. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000158 0.000000578 0.000000172 2 9 0.000000356 0.000001045 0.000000610 3 9 -0.000000250 0.000000459 -0.000000109 4 8 -0.000000156 -0.000000053 0.000000016 5 7 0.000000610 -0.000000006 0.000000359 6 7 0.000000688 -0.000000572 0.000000364 7 7 0.000000915 -0.000000459 0.000000509 8 7 -0.000000351 0.000000219 -0.000000571 9 7 -0.000000473 -0.000002036 -0.000001140 10 6 0.000000838 -0.000000658 0.000000309 11 6 0.000000822 -0.000000082 0.000000498 12 6 0.000000372 0.000000124 0.000000407 13 6 -0.000000001 0.000000308 0.000000067 14 6 -0.000000251 0.000000535 0.000000273 15 6 -0.000000543 0.000000838 -0.000000099 16 6 0.000000009 0.000000447 0.000000120 17 6 -0.000000333 0.000000236 0.000000113 18 6 -0.000000088 -0.000000153 -0.000000154 19 6 -0.000000514 -0.000001631 -0.000001063 20 6 -0.000000132 -0.000000592 -0.000000330 21 6 -0.000000100 -0.000000757 -0.000000112 22 6 -0.000000082 -0.000001175 -0.000000589 23 6 -0.000000257 -0.000001370 -0.000000693 24 6 -0.000000422 -0.000001120 -0.000000599 25 6 -0.000000246 -0.000000767 -0.000000661 26 6 0.000000060 0.000000582 0.000000132 27 6 -0.000000306 0.000000467 0.000000190 28 6 -0.000000161 0.000000603 0.000000212 29 6 -0.000000024 0.000000989 0.000000275 30 6 0.000000031 0.000001152 0.000000635 31 6 0.000000294 0.000000824 0.000000576 32 1 0.000000880 -0.000001038 0.000000257 33 1 0.000000865 0.000000219 0.000000726 34 1 -0.000000103 -0.000000062 -0.000000233 35 1 0.000000035 0.000000832 0.000000345 36 1 -0.000000077 0.000000098 0.000000106 37 1 0.000000009 -0.000000597 -0.000000200 38 1 -0.000000101 -0.000001271 -0.000000574 39 1 -0.000000598 -0.000001255 -0.000000947 40 1 -0.000000473 -0.000000568 -0.000000585 41 1 -0.000000270 0.000000163 -0.000000155 42 1 -0.000000049 0.000001151 0.000000366 43 1 0.000000236 0.000001417 0.000000694 44 1 0.000000632 0.000000426 0.000000638 45 1 0.000000483 0.000000050 0.000000309 46 1 -0.000000710 0.000000540 -0.000000308 47 1 -0.000000652 0.000000982 -0.000000133 48 1 -0.000000573 0.000000939 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000063 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 113 DE= 5.28D-11 DEPred=-1.68D-11 R=-3.15D+00 Trust test=-3.15D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00180 0.00298 0.00324 0.00414 0.00626 Eigenvalues --- 0.00807 0.00958 0.01126 0.01418 0.01638 Eigenvalues --- 0.01809 0.01928 0.02045 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02252 0.02263 0.02275 0.02297 0.02420 Eigenvalues --- 0.02501 0.02551 0.03239 0.04661 0.04691 Eigenvalues --- 0.04860 0.05151 0.05486 0.05554 0.05594 Eigenvalues --- 0.05792 0.05954 0.06746 0.06908 0.07349 Eigenvalues --- 0.07448 0.08536 0.08590 0.09845 0.12788 Eigenvalues --- 0.15141 0.15593 0.15741 0.15842 0.15961 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16017 0.16084 0.16182 0.16883 0.18301 Eigenvalues --- 0.19003 0.19349 0.20979 0.22011 0.22069 Eigenvalues --- 0.22366 0.22969 0.23274 0.23424 0.23984 Eigenvalues --- 0.24334 0.24555 0.24809 0.24947 0.25017 Eigenvalues --- 0.25139 0.25271 0.25813 0.26120 0.27070 Eigenvalues --- 0.27826 0.29575 0.29827 0.30725 0.31532 Eigenvalues --- 0.33032 0.33725 0.34429 0.34504 0.34527 Eigenvalues --- 0.34580 0.34687 0.34798 0.35337 0.35419 Eigenvalues --- 0.35428 0.35466 0.35490 0.35498 0.35666 Eigenvalues --- 0.35827 0.35969 0.36070 0.36624 0.37074 Eigenvalues --- 0.40172 0.40296 0.41075 0.42188 0.42453 Eigenvalues --- 0.43028 0.44485 0.45513 0.46050 0.46720 Eigenvalues --- 0.46885 0.46974 0.47585 0.47740 0.48055 Eigenvalues --- 0.48307 0.49066 0.49338 0.51032 0.51555 Eigenvalues --- 0.52591 0.54008 0.54367 0.56546 0.59612 Eigenvalues --- 0.63497 0.67708 1.26592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.50858588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79809817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84685 R7 2.54838 0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 -0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 0.00000 0.00000 -0.00000 -0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 0.00000 0.00000 -0.82493 D7 -2.92424 -0.00000 0.00000 0.00000 0.00000 -2.92423 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 -0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13408 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0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.651130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976640 6.695431 2 9 0 -1.994688 10.815165 2.800200 3 9 0 2.387061 9.360018 -0.035996 4 8 0 1.081031 8.426387 4.479692 5 7 0 1.111811 11.204136 5.090483 6 7 0 2.122535 10.931653 5.940635 7 7 0 2.691130 12.623239 4.552723 8 7 0 -0.489727 7.380877 6.490467 9 7 0 3.765538 4.212347 11.970359 10 6 0 3.042686 11.807422 5.578797 11 6 0 1.467822 12.209640 4.271973 12 6 0 -0.110345 10.433947 5.116212 13 6 0 -0.055250 9.193690 4.184283 14 6 0 -1.352906 8.342876 4.379068 15 6 0 -1.366171 7.118973 3.456179 16 6 0 -1.476039 7.894223 5.808505 17 6 0 -2.183966 7.277360 8.050539 18 6 0 -0.864696 7.031791 7.769198 19 6 0 2.980427 4.692415 11.260082 20 6 0 0.122871 6.437171 8.679383 21 6 0 -0.115413 6.360213 10.059250 22 6 0 0.815438 5.786564 10.908679 23 6 0 2.015175 5.282113 10.387268 24 6 0 2.268716 5.360203 9.011584 25 6 0 1.328079 5.933214 8.170878 26 6 0 0.069018 9.646631 2.734897 27 6 0 1.185415 9.289376 1.978346 28 6 0 1.299979 9.719833 0.665836 29 6 0 0.336200 10.505653 0.054430 30 6 0 -0.782286 10.869036 0.796877 31 6 0 -0.894952 10.438597 2.108463 32 1 0 4.000111 11.862388 6.079621 33 1 0 0.813096 12.606157 3.508417 34 1 0 0.897910 7.979773 5.329483 35 1 0 -2.211509 8.977352 4.142502 36 1 0 -2.733962 7.070010 8.957333 37 1 0 -1.029324 6.766837 10.479607 38 1 0 0.623694 5.733998 11.974918 39 1 0 3.197120 4.969616 8.608838 40 1 0 1.518952 5.987368 7.104952 41 1 0 1.958318 8.675344 2.423472 42 1 0 0.459778 10.823345 -0.974733 43 1 0 -1.569057 11.481927 0.371083 44 1 0 -0.941543 11.084422 4.839238 45 1 0 -0.251307 10.109656 6.148733 46 1 0 -0.485298 6.498886 3.638167 47 1 0 -2.260646 6.517211 3.635773 48 1 0 -1.365698 7.427317 2.407839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710048 5.418596 0.000000 4 O 4.634436 4.241109 4.792580 0.000000 5 N 5.441398 3.879050 5.595339 2.844275 0.000000 6 N 5.931242 5.179520 6.185477 3.081467 1.348543 7 N 7.626802 5.319526 5.638919 4.495700 2.190271 8 N 2.553702 5.260924 7.401866 2.757460 4.375179 9 N 9.342806 12.683423 13.135877 9.004154 10.161696 10 C 7.211651 5.837834 6.159994 4.060482 2.081029 11 C 6.590661 4.012437 5.246327 3.808642 1.344522 12 C 4.083923 3.009982 5.825428 2.419676 1.444825 13 C 4.031222 2.882063 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874924 2.437448 3.842883 15 C 3.712542 3.806203 5.595026 2.957314 5.049742 16 C 1.734622 4.225021 7.157533 2.930451 4.262399 17 C 1.713046 6.333874 9.519653 4.973069 5.919768 18 C 2.540639 6.346790 8.770155 4.068366 5.337655 19 C 8.183166 11.567604 12.236829 7.970191 9.162871 20 C 3.979676 7.629921 9.467177 4.744729 6.048319 21 C 4.695247 8.721931 10.824749 6.068938 7.046866 22 C 6.069245 9.946410 11.620047 6.954931 7.955459 23 C 6.759230 10.210645 11.198752 6.757110 7.996396 24 C 6.292594 9.301319 9.892989 5.599118 7.131971 25 C 4.977818 7.982381 8.956406 4.461142 6.108864 26 C 5.260880 2.372472 3.623992 2.357429 3.010319 27 C 6.418400 3.621675 2.346598 2.648089 3.654739 28 C 7.588176 4.075548 1.343050 4.033167 4.670766 29 C 7.835391 3.614981 2.350891 4.945814 5.143081 30 C 6.922492 2.342247 3.607710 4.796000 4.704779 31 C 5.602186 1.352672 4.066159 3.684593 3.674995 32 H 7.998995 6.912952 6.801806 4.784026 3.123134 33 H 6.771974 3.404830 5.057435 4.299493 2.134907 34 H 4.096821 4.775337 5.736812 0.977313 3.240276 35 H 2.843563 2.286120 6.225201 3.355306 4.111166 36 H 2.447718 7.244516 10.599481 6.036820 6.843501 37 H 4.419103 8.734654 11.356680 6.573179 7.301831 38 H 6.765906 10.809702 12.669631 7.977251 8.806595 39 H 7.118199 9.739898 9.729594 5.785927 7.456312 40 H 4.922007 7.360991 7.944906 3.610066 5.607006 41 H 6.555291 4.510767 2.588742 2.249367 3.771513 42 H 8.869089 4.502731 2.595567 5.990168 6.112036 43 H 7.364214 2.554670 4.507669 5.765411 5.434791 44 H 4.146815 2.310691 6.149885 3.359350 2.072129 45 H 3.494280 3.840547 6.765635 2.719231 2.043495 46 H 4.204403 4.648732 5.471380 2.622367 5.176809 47 H 3.462201 4.386494 6.569979 3.940046 5.954571 48 H 4.608832 3.468009 4.877588 3.358154 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442324 6.430790 0.000000 9 N 9.176388 11.265823 7.627324 0.000000 10 C 1.320824 1.357194 5.736147 9.952876 0.000000 11 C 2.201438 1.321502 5.663097 11.335842 2.085608 12 C 2.431694 3.599831 3.369532 10.035442 3.470162 13 C 3.293635 4.409099 2.965392 10.001759 4.286428 14 C 4.606403 5.891171 2.475586 10.044274 5.723955 15 C 5.734118 6.925391 3.169171 10.357324 6.776804 16 C 4.710963 6.426965 1.304380 8.888126 5.982037 17 C 6.029220 8.036149 2.305425 7.756022 7.344989 18 C 5.241766 7.365725 1.377540 6.858431 6.547682 19 C 8.243822 10.390878 6.482209 1.162479 9.105175 20 C 5.630255 7.867193 2.461141 5.389748 6.854090 21 C 6.547478 8.799092 3.730694 4.829850 7.727880 22 C 7.270619 9.521372 4.875027 3.508335 8.343800 23 C 7.190367 9.401647 5.085706 2.591205 8.170485 24 C 6.363423 8.532969 4.248313 3.508902 7.345045 25 C 5.530781 7.726926 2.867739 4.831009 6.645681 26 C 4.018080 4.363503 4.421554 11.335318 4.647524 27 C 4.390330 4.473168 5.177615 11.501025 4.770037 28 C 5.474359 5.047074 6.526874 12.814196 5.615357 29 C 6.166026 5.501319 7.202010 13.905230 6.287949 30 C 5.907635 5.408163 6.683547 13.778276 6.194977 31 C 4.902435 4.858709 5.358714 12.559592 5.424195 32 H 2.100209 2.150289 6.356995 9.658103 1.081901 33 H 3.230214 2.148926 6.155771 12.279146 3.145715 34 H 3.253738 5.037933 1.905806 8.155858 4.394669 35 H 5.082963 6.123450 3.320573 10.941010 6.138306 36 H 6.899153 8.925837 3.349427 7.712850 8.199222 37 H 6.919695 9.125085 4.072033 5.633690 8.124451 38 H 8.103994 10.335614 5.833620 3.490934 9.145949 39 H 6.619663 8.676753 4.888202 3.492331 7.480682 40 H 5.115262 7.205738 2.520764 5.645355 6.206766 41 H 4.181905 4.544953 4.920265 10.692400 4.576225 42 H 7.113283 6.226662 8.275345 14.906667 7.112564 43 H 6.704518 6.077656 7.445161 14.691763 6.963792 44 H 3.259599 3.955548 4.080066 10.965168 4.116279 45 H 2.520735 4.186082 2.760410 9.208942 3.749350 46 H 5.634853 6.959440 2.985555 9.629293 6.662827 47 H 6.634152 7.914826 3.468624 10.540048 7.738670 48 H 6.076906 6.932242 4.175803 11.318454 6.976685 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379850 1.552342 0.000000 14 C 4.787467 2.541637 1.563886 0.000000 15 C 5.883190 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965566 2.518998 1.503243 2.479217 17 C 7.206975 4.782700 4.811620 3.912248 4.669263 18 C 6.669433 4.379731 4.263875 3.667462 4.342949 19 C 10.374503 8.959085 8.918731 8.913585 9.256457 20 C 7.386173 5.359552 5.275989 4.929741 5.473935 21 C 8.379439 6.405385 6.522841 6.142215 6.763183 22 C 9.258907 7.483843 7.588420 7.339773 7.878736 23 C 9.256730 7.670936 7.619982 7.537288 7.927644 24 C 8.367803 6.824715 6.587813 6.593382 6.867911 25 C 7.390163 5.626424 5.332658 5.231823 5.558182 26 C 3.299738 2.514497 1.523586 2.534747 2.994840 27 C 3.724033 3.582630 2.532698 3.619724 3.661315 28 C 4.385378 4.722798 3.806959 4.766749 4.653906 29 C 4.687410 5.081947 4.350881 5.121834 5.093090 30 C 4.351609 4.392888 3.848361 4.420315 4.634197 31 C 3.660611 3.108405 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211546 6.628246 7.627543 33 H 1.081162 2.855914 3.585491 4.860572 5.904330 34 H 4.397147 2.661772 1.921872 2.470082 3.062075 35 H 4.899176 2.735812 2.167487 1.093491 2.153882 36 H 8.125477 5.740527 5.870906 4.948537 5.668858 37 H 8.625228 6.561876 6.816857 6.309134 7.040312 38 H 10.098606 8.346867 8.551283 8.271042 8.857010 39 H 8.614919 7.279882 6.928016 7.069129 7.210635 40 H 6.837035 5.136318 4.613992 4.607215 4.787276 41 H 4.018556 3.823990 2.724627 3.859935 3.813266 42 H 5.519591 6.129949 5.434746 6.172660 6.057181 43 H 4.996914 5.073692 4.697673 5.095519 5.347368 44 H 2.718997 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175758 46 H 6.068698 4.220179 2.783011 2.168404 1.092503 47 H 6.834470 4.707050 3.511151 2.170146 1.092913 48 H 5.862972 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227521 1.371105 0.000000 19 C 7.735074 6.607122 5.695957 0.000000 20 C 3.594643 2.534336 1.468775 4.227269 0.000000 21 C 4.719462 3.025721 2.501355 3.715882 1.402402 22 C 5.975355 4.403164 3.772238 2.451087 2.423365 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942213 3.762446 2.451167 2.423813 25 C 4.158057 3.762402 2.485253 3.716588 1.401812 26 C 3.860725 6.240627 5.749208 10.281018 6.755771 27 C 4.868254 7.229969 6.544739 10.512124 7.359889 28 C 6.122594 8.522756 7.897413 11.846387 8.739473 29 C 6.573671 8.983923 8.545614 12.897765 9.538757 30 C 5.869175 8.214649 7.958926 12.719565 9.088159 31 C 4.527892 6.852973 6.606903 11.479953 7.760436 32 H 6.768165 7.946686 7.060856 8.904238 7.157146 33 H 5.721264 7.616386 7.214069 11.287735 8.079090 34 H 2.423306 4.170789 3.155576 7.093350 3.768573 35 H 2.118879 4.261864 4.330362 9.796777 5.699574 36 H 3.489530 1.080632 2.215238 6.603776 2.939258 37 H 4.825945 2.737554 2.728299 4.581536 2.162646 38 H 6.862952 5.066130 4.646252 2.673963 3.406732 39 H 6.183334 5.881621 4.632053 2.674489 3.407301 40 H 3.779794 4.033586 2.685856 4.591070 2.151790 41 H 4.885018 7.125780 6.264779 9.746492 6.893091 42 H 7.638026 10.050817 9.622185 13.915196 10.609146 43 H 6.515046 8.776705 8.662098 13.614903 9.866106 44 H 3.376764 5.133205 5.001439 9.872530 6.121817 45 H 2.554186 3.920961 3.532054 8.118898 4.475640 46 H 2.763855 4.791713 4.182505 8.565523 5.078143 47 H 2.689338 4.480387 4.393026 9.430208 5.579029 48 H 3.434342 5.703693 5.399224 10.233802 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029987 9.070169 9.021935 7.912580 6.702580 27 C 8.693281 9.599865 9.351824 8.128860 7.044971 28 C 10.076041 10.982769 10.710327 9.465534 8.406243 29 C 10.839052 11.845429 11.699225 10.509086 9.368444 30 C 10.323069 11.429470 11.446182 10.350713 9.120957 31 C 8.969721 10.100032 10.178250 9.135205 7.873577 32 H 7.940335 8.389135 8.111462 7.339792 6.831414 33 H 9.098756 10.063336 10.119546 9.214528 8.156710 34 H 5.101028 5.995364 5.840106 4.722195 3.528027 35 H 6.800804 8.069986 8.397425 7.540832 6.166301 36 H 2.928281 4.248908 5.272152 5.287076 4.290803 37 H 1.085024 2.132647 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873831 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142598 1.084233 41 H 8.244106 9.036036 8.656748 7.381715 6.399152 42 H 11.916340 12.911666 12.736544 11.525827 10.407185 43 H 11.054665 12.213267 12.312935 11.263315 10.000920 44 H 7.088664 8.245750 8.555092 7.776948 6.541097 45 H 5.419311 6.517987 6.812290 6.091284 4.901652 46 H 6.433222 7.420219 7.299539 6.144494 4.914650 47 H 6.774048 7.930404 8.086458 7.124124 5.812674 48 H 7.825983 8.928253 8.927681 7.816097 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786223 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616961 5.600300 6.417969 7.181080 7.194822 33 H 3.148139 3.671617 4.080219 4.070574 3.593783 34 H 3.193329 3.609409 4.993903 5.875523 5.631644 35 H 2.762262 4.039804 4.996902 5.053598 4.100531 36 H 7.294819 8.306224 9.593913 10.024531 9.210574 37 H 8.335472 9.140005 10.509802 11.159199 10.518760 38 H 10.049594 10.624862 12.009978 12.843263 12.381195 39 H 8.134044 8.165214 9.447486 10.583501 10.567193 40 H 5.881317 6.107093 7.445902 8.457167 8.301698 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651454 4.732490 5.438034 5.221047 47 H 4.004021 4.723060 5.635189 5.956282 5.402153 48 H 2.662842 3.187460 3.923778 4.232156 3.844606 31 32 33 34 35 31 C 0.000000 32 H 6.462114 0.000000 33 H 3.094448 4.161893 0.000000 34 H 4.431155 5.026038 4.972615 0.000000 35 H 2.829465 7.117590 4.766395 3.474560 0.000000 36 H 7.850883 8.751906 8.539393 5.213392 5.205143 37 H 9.141987 8.403555 9.278452 5.631094 6.814898 38 H 11.035691 9.149421 10.906149 7.020008 8.938930 39 H 9.429194 7.385936 9.487605 5.010149 8.078575 40 H 7.113739 6.459359 7.565822 2.740012 5.624274 41 H 3.368894 5.262471 4.235556 3.170675 4.520368 42 H 3.389605 7.960997 4.837549 6.929718 6.060491 43 H 2.135754 7.984222 4.096511 6.552613 4.572663 44 H 2.806491 5.154001 2.676849 3.641809 2.556951 45 H 4.104420 4.599065 3.786389 2.555048 3.024809 46 H 4.246073 7.405859 6.245111 2.639477 3.062180 47 H 4.424372 8.587223 6.821977 3.870946 2.512267 48 H 3.062521 7.870435 5.725276 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305433 0.000000 38 H 4.707930 2.456661 0.000000 39 H 6.301654 4.959094 4.305496 0.000000 40 H 4.763476 4.299951 4.958049 2.472598 0.000000 41 H 8.202800 8.801688 10.082800 7.316133 5.416134 42 H 11.087535 12.242327 13.914804 11.558720 9.475749 43 H 9.723462 11.167168 13.133767 11.532010 9.223393 44 H 6.023868 7.103732 9.055106 8.290312 6.096512 45 H 4.826102 5.525959 7.338695 6.660614 4.587094 46 H 5.803120 6.868264 8.444900 6.372319 4.036988 47 H 5.371091 6.958199 8.858566 7.544114 5.157645 48 H 6.700425 8.105727 9.917359 8.081584 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477586 5.986161 4.529481 0.000000 45 H 4.562594 7.194356 6.082831 1.772391 0.000000 46 H 3.490517 6.393196 6.056325 4.762129 4.404015 47 H 4.891510 6.870244 5.982048 4.903854 4.822663 48 H 3.550619 5.129050 4.541981 4.412032 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724281 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9591410071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000055 -0.000006 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 951. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2122 320. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000234 0.000000574 0.000000311 2 9 0.000000289 0.000001064 0.000000655 3 9 -0.000000378 0.000000515 -0.000000017 4 8 -0.000000011 0.000000013 -0.000000449 5 7 0.000000645 -0.000000200 0.000000349 6 7 0.000000679 -0.000000445 0.000000389 7 7 0.000000924 -0.000000372 0.000000414 8 7 -0.000000086 -0.000000150 0.000000269 9 7 -0.000000417 -0.000002048 -0.000001105 10 6 0.000000741 -0.000000896 0.000000293 11 6 0.000000789 -0.000000011 0.000000761 12 6 0.000000604 0.000000057 0.000000304 13 6 0.000000157 0.000000571 0.000000251 14 6 -0.000000074 0.000000537 -0.000000005 15 6 -0.000000537 0.000000766 -0.000000046 16 6 -0.000000186 0.000000378 0.000000021 17 6 0.000000231 0.000000202 -0.000000193 18 6 -0.000000217 -0.000000217 0.000000065 19 6 -0.000000361 -0.000001761 -0.000000909 20 6 -0.000000294 -0.000000447 -0.000000427 21 6 -0.000000120 -0.000000675 -0.000000642 22 6 -0.000000056 -0.000001111 -0.000000579 23 6 -0.000000409 -0.000001274 -0.000000728 24 6 -0.000000539 -0.000001118 -0.000000859 25 6 -0.000000481 -0.000000731 -0.000000453 26 6 -0.000000013 0.000000513 0.000000357 27 6 0.000000080 0.000000350 -0.000000126 28 6 -0.000000271 0.000000673 0.000000111 29 6 0.000000007 0.000000978 0.000000414 30 6 0.000000265 0.000001090 0.000000425 31 6 -0.000000092 0.000001081 0.000000355 32 1 0.000000914 -0.000001010 0.000000235 33 1 0.000000803 0.000000275 0.000000669 34 1 -0.000000279 -0.000000230 0.000000169 35 1 -0.000000068 0.000000969 0.000000304 36 1 0.000000068 0.000000146 -0.000000034 37 1 0.000000075 -0.000000538 -0.000000175 38 1 -0.000000041 -0.000001237 -0.000000510 39 1 -0.000000585 -0.000001319 -0.000000902 40 1 -0.000000493 -0.000000631 -0.000000585 41 1 -0.000000254 0.000000139 -0.000000106 42 1 -0.000000054 0.000001120 0.000000464 43 1 0.000000250 0.000001387 0.000000754 44 1 0.000000540 0.000000456 0.000000507 45 1 0.000000438 0.000000020 0.000000426 46 1 -0.000000658 0.000000549 -0.000000274 47 1 -0.000000722 0.000000968 -0.000000105 48 1 -0.000000570 0.000001032 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000078 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=-2.65D-11 R= 2.92D-01 Trust test= 2.92D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00187 0.00291 0.00323 0.00410 0.00611 Eigenvalues --- 0.00813 0.00963 0.01137 0.01414 0.01639 Eigenvalues --- 0.01809 0.01929 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02555 0.03246 0.04658 0.04691 Eigenvalues --- 0.04910 0.05162 0.05486 0.05551 0.05597 Eigenvalues --- 0.05825 0.05967 0.06743 0.06913 0.07366 Eigenvalues --- 0.07439 0.08558 0.08601 0.09841 0.12780 Eigenvalues --- 0.15076 0.15586 0.15773 0.15851 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16085 0.16179 0.16859 0.18403 Eigenvalues --- 0.19036 0.19365 0.20951 0.22023 0.22154 Eigenvalues --- 0.22393 0.22972 0.23274 0.23430 0.23976 Eigenvalues --- 0.24356 0.24582 0.24806 0.24949 0.25018 Eigenvalues --- 0.25146 0.25263 0.25811 0.26151 0.27050 Eigenvalues --- 0.27815 0.29570 0.29817 0.30708 0.31515 Eigenvalues --- 0.33017 0.33723 0.34441 0.34507 0.34532 Eigenvalues --- 0.34601 0.34688 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35463 0.35494 0.35498 0.35668 Eigenvalues --- 0.35828 0.35969 0.36098 0.36619 0.37097 Eigenvalues --- 0.40169 0.40317 0.41092 0.42204 0.42448 Eigenvalues --- 0.42992 0.44602 0.45505 0.45996 0.46727 Eigenvalues --- 0.46884 0.46962 0.47577 0.47786 0.48054 Eigenvalues --- 0.48307 0.49192 0.49315 0.51042 0.51664 Eigenvalues --- 0.52591 0.54033 0.54370 0.56529 0.59597 Eigenvalues --- 0.63379 0.67771 1.26585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-9.02173733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87255851D-03 Quartic linear search produced a step of -0.38768. Iteration 1 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 0.00000 2.55618 R4 2.53800 -0.00000 -0.00000 0.00000 -0.00000 2.53800 R5 2.65044 0.00000 -0.00000 0.00000 0.00000 2.65044 R6 1.84685 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 -0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 -0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 -0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 0.00000 2.46492 R14 2.60317 -0.00000 -0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 -0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 -0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 0.00000 2.69990 R33 2.65016 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 -0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.64947 -0.00000 -0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 0.00000 2.64756 R40 2.61843 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 -0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 -0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 -0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 -0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 -0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 -0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 -0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 -0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 -0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92935 -0.00000 -0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 0.00000 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D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 -0.00000 0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.796064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976644 6.695430 2 9 0 -1.994690 10.815160 2.800199 3 9 0 2.387068 9.360030 -0.035993 4 8 0 1.081032 8.426383 4.479691 5 7 0 1.111806 11.204134 5.090486 6 7 0 2.122534 10.931649 5.940632 7 7 0 2.691118 12.623247 4.552730 8 7 0 -0.489728 7.380869 6.490463 9 7 0 3.765537 4.212347 11.970358 10 6 0 3.042681 11.807423 5.578796 11 6 0 1.467810 12.209646 4.271983 12 6 0 -0.110347 10.433941 5.116214 13 6 0 -0.055249 9.193687 4.184282 14 6 0 -1.352905 8.342870 4.379065 15 6 0 -1.366166 7.118968 3.456175 16 6 0 -1.476039 7.894218 5.808501 17 6 0 -2.183963 7.277367 8.050539 18 6 0 -0.864696 7.031791 7.769197 19 6 0 2.980426 4.692414 11.260082 20 6 0 0.122871 6.437171 8.679382 21 6 0 -0.115403 6.360236 10.059251 22 6 0 0.815448 5.786587 10.908681 23 6 0 2.015174 5.282113 10.387267 24 6 0 2.268705 5.360180 9.011580 25 6 0 1.328068 5.933191 8.170873 26 6 0 0.069020 9.646630 2.734898 27 6 0 1.185418 9.289380 1.978348 28 6 0 1.299983 9.719840 0.665839 29 6 0 0.336204 10.505660 0.054432 30 6 0 -0.782284 10.869038 0.796879 31 6 0 -0.894952 10.438596 2.108464 32 1 0 4.000109 11.862389 6.079616 33 1 0 0.813079 12.606167 3.508432 34 1 0 0.897910 7.979769 5.329481 35 1 0 -2.211508 8.977345 4.142497 36 1 0 -2.733958 7.070021 8.957336 37 1 0 -1.029305 6.766879 10.479610 38 1 0 0.623713 5.734039 11.974923 39 1 0 3.197100 4.969574 8.608832 40 1 0 1.518933 5.987328 7.104945 41 1 0 1.958322 8.675349 2.423473 42 1 0 0.459783 10.823354 -0.974729 43 1 0 -1.569056 11.481928 0.371084 44 1 0 -0.941547 11.084414 4.839240 45 1 0 -0.251309 10.109648 6.148734 46 1 0 -0.485293 6.498882 3.638165 47 1 0 -2.260641 6.517204 3.635767 48 1 0 -1.365691 7.427313 2.407835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916351 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441388 3.879050 5.595337 2.844278 0.000000 6 N 5.931236 5.179520 6.185468 3.081466 1.348543 7 N 7.626792 5.319524 5.638918 4.495706 2.190271 8 N 2.553702 5.260923 7.401869 2.757461 4.375180 9 N 9.342806 12.683421 13.135878 9.004152 10.161694 10 C 7.211644 5.837832 6.159984 4.060483 2.081029 11 C 6.590649 4.012436 5.246332 3.808650 1.344522 12 C 4.083913 3.009983 5.825427 2.419676 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712548 3.806204 5.595030 2.957312 5.049743 16 C 1.734623 4.225019 7.157535 2.930452 4.262398 17 C 1.713046 6.333868 9.519654 4.973067 5.919756 18 C 2.540639 6.346787 8.770157 4.068365 5.337649 19 C 8.183166 11.567602 12.236830 7.970189 9.162868 20 C 3.979676 7.629918 9.467178 4.744728 6.048315 21 C 4.695247 8.721921 10.824744 6.068930 7.046845 22 C 6.069245 9.946401 11.620042 6.954924 7.955441 23 C 6.759229 10.210643 11.198753 6.757108 7.996393 24 C 6.292593 9.301322 9.892997 5.599124 7.131984 25 C 4.977817 7.982386 8.956414 4.461150 6.108878 26 C 5.260878 2.372472 3.623992 2.357430 3.010319 27 C 6.418400 3.621675 2.346598 2.648090 3.654738 28 C 7.588176 4.075548 1.343050 4.033168 4.670765 29 C 7.835390 3.614981 2.350891 4.945814 5.143079 30 C 6.922490 2.342247 3.607710 4.796000 4.704778 31 C 5.602182 1.352672 4.066159 3.684594 3.674994 32 H 7.998990 6.912949 6.801792 4.784026 3.123134 33 H 6.771960 3.404829 5.057449 4.299504 2.134907 34 H 4.096820 4.775337 5.736813 0.977314 3.240278 35 H 2.843562 2.286119 6.225201 3.355306 4.111166 36 H 2.447718 7.244510 10.599481 6.036818 6.843487 37 H 4.419104 8.734638 11.356669 6.573165 7.301798 38 H 6.765907 10.809689 12.669622 7.977240 8.806568 39 H 7.118197 9.739907 9.729607 5.785938 7.456337 40 H 4.922005 7.361002 7.944922 3.610084 5.607038 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869088 4.502731 2.595567 5.990168 6.112034 43 H 7.364210 2.554670 4.507669 5.765411 5.434790 44 H 4.146802 2.310692 6.149884 3.359350 2.072128 45 H 3.494270 3.840548 6.765634 2.719231 2.043495 46 H 4.204409 4.648733 5.471385 2.622365 5.176809 47 H 3.462211 4.386494 6.569983 3.940045 5.954572 48 H 4.608837 3.468011 4.877591 3.358152 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442326 6.430794 0.000000 9 N 9.176386 11.265825 7.627323 0.000000 10 C 1.320824 1.357194 5.736151 9.952877 0.000000 11 C 2.201438 1.321502 5.663099 11.335842 2.085608 12 C 2.431695 3.599831 3.369531 10.035438 3.470162 13 C 3.293633 4.409100 2.965392 10.001757 4.286427 14 C 4.606403 5.891172 2.475586 10.044272 5.723955 15 C 5.734116 6.925393 3.169170 10.357322 6.776803 16 C 4.710963 6.426964 1.304380 8.888125 5.982037 17 C 6.029213 8.036139 2.305425 7.756022 7.344980 18 C 5.241763 7.365721 1.377540 6.858431 6.547680 19 C 8.243820 10.390879 6.482208 1.162479 9.105176 20 C 5.630252 7.867191 2.461140 5.389748 6.854089 21 C 6.547457 8.799070 3.730691 4.829850 7.727860 22 C 7.270601 9.521353 4.875025 3.508335 8.343782 23 C 7.190364 9.401647 5.085705 2.591206 8.170486 24 C 6.363439 8.532990 4.248313 3.508902 7.345066 25 C 5.530798 7.726947 2.867740 4.831009 6.645702 26 C 4.018075 4.363503 4.421554 11.335317 4.647520 27 C 4.390323 4.473169 5.177617 11.501024 4.770030 28 C 5.474351 5.047073 6.526875 12.814195 5.615349 29 C 6.166019 5.501316 7.202011 13.905229 6.287941 30 C 5.907630 5.408160 6.683548 13.778275 6.194970 31 C 4.902432 4.858707 5.358714 12.559590 5.424191 32 H 2.100209 2.150289 6.356999 9.658105 1.081901 33 H 3.230214 2.148926 6.155773 12.279145 3.145715 34 H 3.253737 5.037939 1.905806 8.155856 4.394671 35 H 5.082963 6.123449 3.320573 10.941009 6.138305 36 H 6.899144 8.925823 3.349426 7.712849 8.199211 37 H 6.919661 9.125048 4.072029 5.633691 8.124416 38 H 8.103966 10.335584 5.833618 3.490935 9.145919 39 H 6.619692 8.676790 4.888203 3.492330 7.480718 40 H 5.115298 7.205779 2.520766 5.645355 6.206807 41 H 4.181897 4.544955 4.920267 10.692400 4.576219 42 H 7.113275 6.226658 8.275347 14.906666 7.112555 43 H 6.704514 6.077652 7.445161 14.691761 6.963786 44 H 3.259600 3.955546 4.080064 10.965162 4.116279 45 H 2.520738 4.186082 2.760409 9.208937 3.749351 46 H 5.634850 6.959443 2.985553 9.629291 6.662826 47 H 6.634150 7.914828 3.468623 10.540048 7.738669 48 H 6.076902 6.932243 4.175802 11.318452 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965564 2.518998 1.503243 2.479218 17 C 7.206963 4.782689 4.811617 3.912248 4.669268 18 C 6.669428 4.379725 4.263873 3.667461 4.342951 19 C 10.374502 8.959081 8.918729 8.913584 9.256456 20 C 7.386169 5.359546 5.275987 4.929740 5.473935 21 C 8.379417 6.405366 6.522831 6.142212 6.763186 22 C 9.258888 7.483827 7.588411 7.339770 7.878738 23 C 9.256728 7.670931 7.619980 7.537287 7.927643 24 C 8.367819 6.824721 6.587818 6.593383 6.867906 25 C 7.390180 5.626432 5.332664 5.231824 5.558178 26 C 3.299742 2.514497 1.523586 2.534748 2.994842 27 C 3.724038 3.582629 2.532698 3.619725 3.661317 28 C 4.385382 4.722797 3.806959 4.766751 4.653909 29 C 4.687412 5.081946 4.350881 5.121835 5.093093 30 C 4.351610 4.392888 3.848361 4.420315 4.634199 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211544 6.628246 7.627541 33 H 1.081162 2.855913 3.585497 4.860575 5.904336 34 H 4.397153 2.661772 1.921872 2.470082 3.062073 35 H 4.899175 2.735812 2.167488 1.093491 2.153882 36 H 8.125461 5.740515 5.870901 4.948537 5.668864 37 H 8.625191 6.561848 6.816842 6.309130 7.040318 38 H 10.098577 8.346844 8.551271 8.271039 8.857014 39 H 8.614949 7.279897 6.928026 7.069131 7.210628 40 H 6.837071 5.136339 4.614007 4.607218 4.787267 41 H 4.018563 3.823989 2.724626 3.859936 3.813268 42 H 5.519593 6.129949 5.434746 6.172661 6.057184 43 H 4.996913 5.073693 4.697673 5.095519 5.347370 44 H 2.718993 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068703 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862976 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594643 2.534336 1.468775 4.227269 0.000000 21 C 4.719460 3.025722 2.501354 3.715882 1.402402 22 C 5.975354 4.403165 3.772237 2.451087 2.423364 23 C 6.322717 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942212 3.762446 2.451167 2.423812 25 C 4.158057 3.762400 2.485252 3.716588 1.401812 26 C 3.860725 6.240624 5.749207 10.281017 6.755770 27 C 4.868255 7.229968 6.544739 10.512123 7.359889 28 C 6.122595 8.522756 7.897414 11.846387 8.739473 29 C 6.573672 8.983921 8.545614 12.897764 9.538756 30 C 5.869175 8.214645 7.958924 12.719563 9.088158 31 C 4.527892 6.852969 6.606901 11.479951 7.760434 32 H 6.768166 7.946679 7.060856 8.904241 7.157147 33 H 5.721262 7.616371 7.214063 11.287734 8.079086 34 H 2.423306 4.170787 3.155575 7.093348 3.768571 35 H 2.118879 4.261863 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939257 37 H 4.825942 2.737557 2.728299 4.581537 2.162646 38 H 6.862950 5.066132 4.646251 2.673963 3.406732 39 H 6.183334 5.881619 4.632053 2.674489 3.407301 40 H 3.779795 4.033582 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746492 6.893092 42 H 7.638027 10.050815 9.622184 13.915195 10.609146 43 H 6.515045 8.776701 8.662096 13.614902 9.866104 44 H 3.376759 5.133192 5.001431 9.872525 6.121809 45 H 2.554184 3.920948 3.532046 8.118892 4.475632 46 H 2.763856 4.791719 4.182507 8.565521 5.078144 47 H 2.689339 4.480396 4.393030 9.430208 5.579032 48 H 3.434342 5.703697 5.399225 10.233800 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789240 2.410066 1.385614 0.000000 26 C 8.029978 9.070161 9.021933 7.912586 6.702586 27 C 8.693274 9.599859 9.351824 8.128867 7.044979 28 C 10.076034 10.982762 10.710326 9.465541 8.406250 29 C 10.839044 11.845422 11.699225 10.509092 9.368451 30 C 10.323060 11.429462 11.446181 10.350718 9.120963 31 C 8.969712 10.100024 10.178248 9.135209 7.873583 32 H 7.940316 8.389117 8.111464 7.339816 6.831438 33 H 9.098734 10.063317 10.119544 9.214543 8.156726 34 H 5.101020 5.995357 5.840104 4.722200 3.528034 35 H 6.800801 8.069984 8.397424 7.540833 6.166302 36 H 2.928283 4.248910 5.272151 5.287072 4.290799 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873831 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244100 9.036031 8.656748 7.381723 6.399160 42 H 11.916332 12.911659 12.736544 11.525833 10.407192 43 H 11.054656 12.213259 12.312933 11.263320 10.000926 44 H 7.088645 8.245733 8.555086 7.776953 6.541103 45 H 5.419290 6.517969 6.812283 6.091289 4.901660 46 H 6.433226 7.420222 7.299537 6.144488 4.914644 47 H 6.774056 7.930410 8.086458 7.124117 5.812667 48 H 7.825985 8.928254 8.927680 7.816093 6.534627 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600291 6.417957 7.181069 7.194814 33 H 3.148148 3.671631 4.080232 4.070584 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294816 8.306223 9.593912 10.024529 9.210571 37 H 8.335458 9.139993 10.509789 11.159186 10.518746 38 H 10.049583 10.624852 12.009968 12.843252 12.381184 39 H 8.134055 8.165226 9.447499 10.583512 10.567204 40 H 5.881331 6.107109 7.445917 8.457181 8.301711 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321366 3.651458 4.732494 5.438038 5.221050 47 H 4.004022 4.723063 5.635193 5.956285 5.402155 48 H 2.662843 3.187462 3.923781 4.232159 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462109 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026040 4.972623 0.000000 35 H 2.829464 7.117590 4.766394 3.474560 0.000000 36 H 7.850878 8.751897 8.539375 5.213390 5.205142 37 H 9.141972 8.403521 9.278415 5.631082 6.814893 38 H 11.035679 9.149391 10.906120 7.019998 8.938926 39 H 9.429204 7.385977 9.487634 5.010159 8.078578 40 H 7.113751 6.459402 7.565856 2.740030 5.624277 41 H 3.368894 5.262461 4.235570 3.170676 4.520368 42 H 3.389605 7.960985 4.837559 6.929719 6.060491 43 H 2.135754 7.984214 4.096514 6.552613 4.572662 44 H 2.806491 5.154002 2.676843 3.641808 2.556950 45 H 4.104421 4.599068 3.786386 2.555047 3.024810 46 H 4.246075 7.405856 6.245120 2.639474 3.062180 47 H 4.424373 8.587222 6.821982 3.870944 2.512267 48 H 3.062523 7.870431 5.725284 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305441 0.000000 38 H 4.707933 2.456661 0.000000 39 H 6.301649 4.959094 4.305496 0.000000 40 H 4.763471 4.299951 4.958049 2.472599 0.000000 41 H 8.202800 8.801676 10.082791 7.316146 5.416152 42 H 11.087533 12.242314 13.914793 11.558732 9.475763 43 H 9.723458 11.167153 13.133755 11.532020 9.223404 44 H 6.023853 7.103702 9.055082 8.290325 6.096530 45 H 4.826088 5.525927 7.338671 6.660628 4.587115 46 H 5.803126 6.868271 8.444905 6.372310 4.036976 47 H 5.371102 6.958212 8.858576 7.544102 5.157630 48 H 6.700430 8.105731 9.917362 8.081578 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194356 6.082832 1.772392 0.000000 46 H 3.490521 6.393200 6.056327 4.762127 4.404014 47 H 4.891512 6.870248 5.982050 4.903853 4.822663 48 H 3.550620 5.129054 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593466588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2856 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000027 0.000000595 0.000000249 2 9 0.000000313 0.000001073 0.000000647 3 9 -0.000000314 0.000000480 -0.000000056 4 8 -0.000000124 -0.000000027 -0.000000085 5 7 0.000000624 -0.000000165 0.000000424 6 7 0.000000654 -0.000000518 0.000000248 7 7 0.000000976 -0.000000436 0.000000535 8 7 -0.000000180 0.000000074 -0.000000159 9 7 -0.000000473 -0.000002028 -0.000001142 10 6 0.000000838 -0.000000696 0.000000319 11 6 0.000000784 -0.000000053 0.000000572 12 6 0.000000449 0.000000196 0.000000398 13 6 0.000000056 0.000000317 0.000000157 14 6 -0.000000170 0.000000616 0.000000111 15 6 -0.000000547 0.000000800 -0.000000084 16 6 -0.000000072 0.000000368 0.000000089 17 6 -0.000000126 0.000000136 0.000000020 18 6 -0.000000152 -0.000000083 -0.000000210 19 6 -0.000000306 -0.000001772 -0.000000878 20 6 -0.000000195 -0.000000555 -0.000000328 21 6 -0.000000100 -0.000000681 -0.000000339 22 6 -0.000000205 -0.000001100 -0.000000529 23 6 -0.000000352 -0.000001308 -0.000000747 24 6 -0.000000431 -0.000001120 -0.000000821 25 6 -0.000000411 -0.000000769 -0.000000613 26 6 0.000000012 0.000000568 0.000000214 27 6 -0.000000165 0.000000426 0.000000074 28 6 -0.000000178 0.000000632 0.000000133 29 6 -0.000000026 0.000000983 0.000000358 30 6 0.000000127 0.000001129 0.000000548 31 6 0.000000180 0.000000894 0.000000464 32 1 0.000000890 -0.000001033 0.000000247 33 1 0.000000828 0.000000238 0.000000690 34 1 -0.000000137 -0.000000115 -0.000000156 35 1 -0.000000015 0.000000875 0.000000332 36 1 -0.000000023 0.000000121 0.000000031 37 1 0.000000063 -0.000000575 -0.000000192 38 1 -0.000000062 -0.000001261 -0.000000524 39 1 -0.000000570 -0.000001296 -0.000000924 40 1 -0.000000477 -0.000000592 -0.000000562 41 1 -0.000000261 0.000000145 -0.000000130 42 1 -0.000000050 0.000001140 0.000000401 43 1 0.000000243 0.000001406 0.000000722 44 1 0.000000581 0.000000426 0.000000586 45 1 0.000000463 0.000000041 0.000000345 46 1 -0.000000685 0.000000538 -0.000000287 47 1 -0.000000679 0.000000983 -0.000000115 48 1 -0.000000571 0.000000980 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000014 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= -1.64D-11 DEPred=-1.80D-11 R= 9.11D-01 Trust test= 9.11D-01 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00181 0.00292 0.00323 0.00411 0.00619 Eigenvalues --- 0.00811 0.00961 0.01136 0.01416 0.01638 Eigenvalues --- 0.01809 0.01929 0.02048 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02253 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02552 0.03245 0.04659 0.04691 Eigenvalues --- 0.04890 0.05157 0.05487 0.05553 0.05596 Eigenvalues --- 0.05819 0.05957 0.06743 0.06910 0.07357 Eigenvalues --- 0.07440 0.08551 0.08596 0.09849 0.12788 Eigenvalues --- 0.15117 0.15597 0.15764 0.15848 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16879 0.18361 Eigenvalues --- 0.19021 0.19357 0.20960 0.22021 0.22114 Eigenvalues --- 0.22378 0.22972 0.23275 0.23426 0.23980 Eigenvalues --- 0.24351 0.24568 0.24807 0.24949 0.25017 Eigenvalues --- 0.25143 0.25265 0.25813 0.26139 0.27067 Eigenvalues --- 0.27818 0.29574 0.29832 0.30731 0.31522 Eigenvalues --- 0.33026 0.33728 0.34436 0.34506 0.34531 Eigenvalues --- 0.34590 0.34689 0.34799 0.35337 0.35419 Eigenvalues --- 0.35429 0.35464 0.35492 0.35498 0.35667 Eigenvalues --- 0.35826 0.35971 0.36078 0.36623 0.37078 Eigenvalues --- 0.40162 0.40317 0.41110 0.42201 0.42451 Eigenvalues --- 0.43015 0.44557 0.45512 0.46014 0.46718 Eigenvalues --- 0.46881 0.46968 0.47583 0.47751 0.48055 Eigenvalues --- 0.48310 0.49145 0.49328 0.51040 0.51603 Eigenvalues --- 0.52588 0.54028 0.54367 0.56553 0.59613 Eigenvalues --- 0.63462 0.67762 1.26598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.32941706D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81386025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 0.00000 0.00000 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0.00000 3.13965 D85 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11741 0.00000 0.00000 0.00000 0.00000 -3.11741 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00355 -0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13301 -0.00000 0.00000 -0.00000 -0.00000 -3.13301 D99 3.13779 0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 -0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.459075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976628 6.695424 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387067 9.360033 -0.035993 4 8 0 1.081031 8.426380 4.479690 5 7 0 1.111807 11.204131 5.090489 6 7 0 2.122536 10.931642 5.940633 7 7 0 2.691120 12.623243 4.552734 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765541 4.212361 11.970362 10 6 0 3.042684 11.807416 5.578797 11 6 0 1.467811 12.209644 4.271988 12 6 0 -0.110347 10.433939 5.116215 13 6 0 -0.055249 9.193685 4.184282 14 6 0 -1.352906 8.342869 4.379063 15 6 0 -1.366168 7.118969 3.456171 16 6 0 -1.476040 7.894214 5.808499 17 6 0 -2.183967 7.277352 8.050534 18 6 0 -0.864697 7.031786 7.769194 19 6 0 2.980429 4.692425 11.260084 20 6 0 0.122871 6.437170 8.679381 21 6 0 -0.115399 6.360248 10.059251 22 6 0 0.815453 5.786603 10.908682 23 6 0 2.015176 5.282120 10.387268 24 6 0 2.268702 5.360175 9.011580 25 6 0 1.328064 5.933183 8.170872 26 6 0 0.069020 9.646631 2.734898 27 6 0 1.185418 9.289381 1.978348 28 6 0 1.299983 9.719843 0.665839 29 6 0 0.336204 10.505664 0.054434 30 6 0 -0.782284 10.869042 0.796881 31 6 0 -0.894951 10.438599 2.108466 32 1 0 4.000112 11.862379 6.079616 33 1 0 0.813079 12.606168 3.508439 34 1 0 0.897909 7.979767 5.329481 35 1 0 -2.211509 8.977346 4.142497 36 1 0 -2.733963 7.070000 8.957328 37 1 0 -1.029297 6.766899 10.479609 38 1 0 0.623722 5.734064 11.974925 39 1 0 3.197095 4.969563 8.608832 40 1 0 1.518926 5.987310 7.104942 41 1 0 1.958321 8.675348 2.423473 42 1 0 0.459784 10.823360 -0.974726 43 1 0 -1.569054 11.481934 0.371088 44 1 0 -0.941545 11.084413 4.839243 45 1 0 -0.251309 10.109645 6.148736 46 1 0 -0.485295 6.498883 3.638159 47 1 0 -2.260644 6.517205 3.635762 48 1 0 -1.365694 7.427317 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879050 5.595337 2.844278 0.000000 6 N 5.931245 5.179519 6.185465 3.081464 1.348543 7 N 7.626801 5.319523 5.638918 4.495706 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375176 9 N 9.342805 12.683417 13.135877 9.004150 10.161683 10 C 7.211653 5.837832 6.159982 4.060483 2.081029 11 C 6.590658 4.012436 5.246333 3.808651 1.344522 12 C 4.083922 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712543 3.806203 5.595029 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262399 17 C 1.713046 6.333871 9.519654 4.973068 5.919762 18 C 2.540639 6.346787 8.770156 4.068364 5.337648 19 C 8.183165 11.567598 12.236830 7.970187 9.162858 20 C 3.979676 7.629916 9.467177 4.744727 6.048310 21 C 4.695247 8.721915 10.824740 6.068925 7.046832 22 C 6.069245 9.946395 11.620038 6.954919 7.955427 23 C 6.759229 10.210640 11.198752 6.757106 7.996384 24 C 6.292592 9.301323 9.892999 5.599125 7.131983 25 C 4.977816 7.982388 8.956417 4.461153 6.108880 26 C 5.260881 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143079 30 C 6.922492 2.342247 3.607710 4.796000 4.704777 31 C 5.602186 1.352672 4.066159 3.684594 3.674994 32 H 7.998999 6.912949 6.801788 4.784024 3.123134 33 H 6.771968 3.404829 5.057453 4.299506 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240277 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244514 10.599482 6.036819 6.843495 37 H 4.419104 8.734628 11.356662 6.573158 7.301779 38 H 6.765907 10.809681 12.669617 7.977234 8.806550 39 H 7.118197 9.739910 9.729613 5.785942 7.456340 40 H 4.922004 7.361008 7.944928 3.610092 5.607048 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112033 43 H 7.364213 2.554670 4.507669 5.765411 5.434789 44 H 4.146812 2.310692 6.149884 3.359350 2.072128 45 H 3.494280 3.840548 6.765634 2.719232 2.043495 46 H 4.204404 4.648732 5.471384 2.622365 5.176809 47 H 3.462203 4.386494 6.569982 3.940045 5.954572 48 H 4.608833 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442321 6.430790 0.000000 9 N 9.176373 11.265811 7.627323 0.000000 10 C 1.320824 1.357194 5.736146 9.952862 0.000000 11 C 2.201438 1.321502 5.663095 11.335831 2.085608 12 C 2.431695 3.599831 3.369527 10.035430 3.470162 13 C 3.293632 4.409100 2.965390 10.001754 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925393 3.169173 10.357328 6.776802 16 C 4.710964 6.426965 1.304380 8.888125 5.982038 17 C 6.029219 8.036145 2.305425 7.756021 7.344987 18 C 5.241762 7.365720 1.377540 6.858431 6.547679 19 C 8.243808 10.390867 6.482208 1.162479 9.105163 20 C 5.630246 7.867185 2.461140 5.389747 6.854083 21 C 6.547443 8.799056 3.730690 4.829850 7.727845 22 C 7.270585 9.521336 4.875024 3.508335 8.343765 23 C 7.190354 9.401637 5.085705 2.591206 8.170474 24 C 6.363436 8.532988 4.248315 3.508902 7.345063 25 C 5.530799 7.726949 2.867742 4.831009 6.645704 26 C 4.018074 4.363503 4.421553 11.335314 4.647519 27 C 4.390321 4.473169 5.177615 11.501022 4.770029 28 C 5.474349 5.047073 6.526874 12.814194 5.615347 29 C 6.166017 5.501315 7.202010 13.905227 6.287939 30 C 5.907629 5.408159 6.683547 13.778272 6.194969 31 C 4.902431 4.858706 5.358713 12.559587 5.424189 32 H 2.100209 2.150289 6.356995 9.658089 1.081901 33 H 3.230214 2.148926 6.155770 12.279135 3.145715 34 H 3.253734 5.037937 1.905805 8.155854 4.394669 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899153 8.925832 3.349426 7.712848 8.199220 37 H 6.919642 9.125027 4.072026 5.633691 8.124395 38 H 8.103946 10.335562 5.833616 3.490935 9.145897 39 H 6.619694 8.676794 4.888206 3.492330 7.480721 40 H 5.115308 7.205790 2.520770 5.645355 6.206817 41 H 4.181895 4.544955 4.920266 10.692399 4.576217 42 H 7.113274 6.226657 8.275346 14.906664 7.112553 43 H 6.704513 6.077651 7.445160 14.691758 6.963785 44 H 3.259601 3.955546 4.080061 10.965155 4.116279 45 H 2.520739 4.186082 2.760404 9.208929 3.749352 46 H 5.634849 6.959443 2.985557 9.629299 6.662824 47 H 6.634150 7.914827 3.468627 10.540056 7.738669 48 H 6.076901 6.932243 4.175804 11.318458 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883194 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811619 3.912248 4.669266 18 C 6.669427 4.379724 4.263873 3.667461 4.342953 19 C 10.374492 8.959073 8.918726 8.913585 9.256461 20 C 7.386165 5.359542 5.275985 4.929740 5.473938 21 C 8.379403 6.405356 6.522825 6.142210 6.763190 22 C 9.258874 7.483816 7.588405 7.339769 7.878743 23 C 9.256719 7.670924 7.619977 7.537287 7.927648 24 C 8.367818 6.824721 6.587819 6.593385 6.867911 25 C 7.390182 5.626433 5.332666 5.231826 5.558181 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724040 3.582629 2.532698 3.619725 3.661316 28 C 4.385383 4.722797 3.806959 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420315 4.634198 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855913 3.585498 4.860576 5.904337 34 H 4.397152 2.661770 1.921872 2.470083 3.062076 35 H 4.899175 2.735812 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870904 4.948537 5.668861 37 H 8.625172 6.561833 6.816833 6.309126 7.040321 38 H 10.098557 8.346830 8.551263 8.271036 8.857019 39 H 8.614953 7.279900 6.928030 7.069134 7.210633 40 H 6.837081 5.136347 4.614014 4.607222 4.787269 41 H 4.018564 3.823989 2.724626 3.859936 3.813268 42 H 5.519594 6.129949 5.434746 6.172661 6.057183 43 H 4.996913 5.073693 4.697673 5.095519 5.347370 44 H 2.718993 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068703 4.220178 2.783011 2.168403 1.092503 47 H 6.834473 4.707050 3.511151 2.170146 1.092913 48 H 5.862976 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281014 6.755768 27 C 4.868255 7.229969 6.544739 10.512122 7.359888 28 C 6.122595 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214647 7.958924 12.719561 9.088157 31 C 4.527892 6.852971 6.606900 11.479948 7.760433 32 H 6.768167 7.946686 7.060855 8.904226 7.157141 33 H 5.721263 7.616376 7.214062 11.287725 8.079081 34 H 2.423306 4.170788 3.155574 7.093346 3.768570 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746491 6.893091 42 H 7.638027 10.050816 9.622184 13.915193 10.609145 43 H 6.515046 8.776703 8.662096 13.614899 9.866102 44 H 3.376760 5.133197 5.001430 9.872517 6.121806 45 H 2.554185 3.920954 3.532045 8.118884 4.475628 46 H 2.763856 4.791717 4.182509 8.565528 5.078148 47 H 2.689339 4.480392 4.393031 9.430215 5.579036 48 H 3.434342 5.703696 5.399226 10.233806 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070156 9.021931 7.912587 6.702589 27 C 8.693270 9.599854 9.351822 8.128869 7.044981 28 C 10.076029 10.982758 10.710325 9.465543 8.406253 29 C 10.839039 11.845418 11.699223 10.509094 9.368454 30 C 10.323055 11.429456 11.446179 10.350720 9.120965 31 C 8.969707 10.100018 10.178246 9.135211 7.873585 32 H 7.940300 8.389099 8.111451 7.339812 6.831438 33 H 9.098721 10.063303 10.119536 9.214543 8.156728 34 H 5.101016 5.995353 5.840102 4.722201 3.528036 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928286 4.248911 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244096 9.036027 8.656747 7.381725 6.399163 42 H 11.916327 12.911655 12.736542 11.525835 10.407195 43 H 11.054650 12.213254 12.312931 11.263321 10.000928 44 H 7.088635 8.245722 8.555080 7.776952 6.541105 45 H 5.419278 6.517957 6.812276 6.091288 4.901661 46 H 6.433231 7.420229 7.299544 6.144494 4.914649 47 H 6.774063 7.930418 8.086465 7.124122 5.812670 48 H 7.825988 8.928259 8.927685 7.816098 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616953 5.600288 6.417954 7.181066 7.194812 33 H 3.148150 3.671634 4.080235 4.070587 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294818 8.306224 9.593913 10.024531 9.210573 37 H 8.335449 9.139985 10.509782 11.159177 10.518737 38 H 10.049576 10.624845 12.009962 12.843245 12.381176 39 H 8.134059 8.165231 9.447504 10.583517 10.567208 40 H 5.881338 6.107116 7.445924 8.457187 8.301717 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732493 5.438037 5.221049 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462108 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026037 4.972623 0.000000 35 H 2.829464 7.117589 4.766394 3.474561 0.000000 36 H 7.850881 8.751907 8.539382 5.213391 5.205143 37 H 9.141963 8.403500 9.278396 5.631074 6.814887 38 H 11.035671 9.149367 10.906102 7.019992 8.938922 39 H 9.429208 7.385979 9.487638 5.010162 8.078581 40 H 7.113758 6.459413 7.565866 2.740038 5.624281 41 H 3.368894 5.262458 4.235573 3.170676 4.520368 42 H 3.389605 7.960982 4.837561 6.929719 6.060491 43 H 2.135754 7.984213 4.096515 6.552614 4.572662 44 H 2.806491 5.154002 2.676842 3.641807 2.556950 45 H 4.104421 4.599069 3.786385 2.555046 3.024810 46 H 4.246074 7.405855 6.245121 2.639477 3.062180 47 H 4.424373 8.587221 6.821983 3.870946 2.512267 48 H 3.062522 7.870429 5.725285 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801669 10.082785 7.316151 5.416159 42 H 11.087535 12.242306 13.914786 11.558737 9.475769 43 H 9.723461 11.167144 13.133747 11.532024 9.223411 44 H 6.023861 7.103687 9.055068 8.290328 6.096537 45 H 4.826096 5.525910 7.338656 6.660631 4.587123 46 H 5.803123 6.868276 8.444912 6.372316 4.036978 47 H 5.371097 6.958219 8.858585 7.544106 5.157630 48 H 6.700428 8.105733 9.917366 8.081584 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194356 6.082832 1.772391 0.000000 46 H 3.490519 6.393199 6.056326 4.762127 4.404014 47 H 4.891512 6.870247 5.982050 4.903853 4.822664 48 H 3.550620 5.129053 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594017053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000017 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3144 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2600 479. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 2 cycles NFock= 2 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 -0.000000003 0.000000634 0.000000195 2 9 0.000000318 0.000001065 0.000000631 3 9 -0.000000295 0.000000481 -0.000000074 4 8 -0.000000142 -0.000000004 -0.000000045 5 7 0.000000643 -0.000000147 0.000000439 6 7 0.000000621 -0.000000534 0.000000212 7 7 0.000000988 -0.000000438 0.000000573 8 7 -0.000000341 0.000000096 -0.000000292 9 7 -0.000000455 -0.000002042 -0.000001125 10 6 0.000000839 -0.000000647 0.000000313 11 6 0.000000794 -0.000000092 0.000000557 12 6 0.000000453 0.000000187 0.000000418 13 6 0.000000014 0.000000298 0.000000090 14 6 -0.000000193 0.000000645 0.000000188 15 6 -0.000000542 0.000000798 -0.000000089 16 6 0.000000047 0.000000293 0.000000139 17 6 -0.000000174 0.000000176 0.000000068 18 6 -0.000000088 -0.000000092 -0.000000276 19 6 -0.000000530 -0.000001633 -0.000001076 20 6 -0.000000177 -0.000000559 -0.000000317 21 6 -0.000000072 -0.000000757 -0.000000208 22 6 -0.000000037 -0.000001167 -0.000000606 23 6 -0.000000297 -0.000001341 -0.000000727 24 6 -0.000000471 -0.000001141 -0.000000607 25 6 -0.000000277 -0.000000782 -0.000000592 26 6 0.000000026 0.000000592 0.000000180 27 6 -0.000000226 0.000000446 0.000000122 28 6 -0.000000141 0.000000595 0.000000179 29 6 -0.000000038 0.000001003 0.000000315 30 6 0.000000074 0.000001138 0.000000586 31 6 0.000000244 0.000000857 0.000000518 32 1 0.000000888 -0.000001031 0.000000251 33 1 0.000000824 0.000000238 0.000000681 34 1 -0.000000127 -0.000000106 -0.000000185 35 1 0.000000002 0.000000856 0.000000332 36 1 -0.000000040 0.000000130 0.000000084 37 1 0.000000018 -0.000000560 -0.000000194 38 1 -0.000000081 -0.000001256 -0.000000567 39 1 -0.000000609 -0.000001270 -0.000000934 40 1 -0.000000486 -0.000000578 -0.000000590 41 1 -0.000000254 0.000000155 -0.000000148 42 1 -0.000000047 0.000001143 0.000000386 43 1 0.000000243 0.000001405 0.000000711 44 1 0.000000589 0.000000432 0.000000588 45 1 0.000000464 0.000000025 0.000000336 46 1 -0.000000697 0.000000536 -0.000000296 47 1 -0.000000674 0.000000982 -0.000000117 48 1 -0.000000572 0.000000970 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000031 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= 3.59D-11 DEPred=-1.46D-12 R=-2.46D+01 Trust test=-2.46D+01 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00179 0.00294 0.00323 0.00412 0.00621 Eigenvalues --- 0.00808 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01929 0.02046 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02253 0.02263 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02552 0.03245 0.04661 0.04691 Eigenvalues --- 0.04887 0.05156 0.05488 0.05552 0.05596 Eigenvalues --- 0.05808 0.05955 0.06746 0.06909 0.07357 Eigenvalues --- 0.07454 0.08550 0.08592 0.09849 0.12788 Eigenvalues --- 0.15108 0.15596 0.15751 0.15845 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16018 0.16084 0.16183 0.16874 0.18352 Eigenvalues --- 0.19014 0.19351 0.20953 0.22022 0.22119 Eigenvalues --- 0.22380 0.22973 0.23273 0.23427 0.23977 Eigenvalues --- 0.24350 0.24557 0.24808 0.24947 0.25018 Eigenvalues --- 0.25143 0.25269 0.25814 0.26136 0.27070 Eigenvalues --- 0.27822 0.29575 0.29829 0.30725 0.31526 Eigenvalues --- 0.33046 0.33727 0.34433 0.34506 0.34530 Eigenvalues --- 0.34585 0.34689 0.34798 0.35338 0.35419 Eigenvalues --- 0.35428 0.35465 0.35492 0.35498 0.35667 Eigenvalues --- 0.35829 0.35972 0.36079 0.36630 0.37074 Eigenvalues --- 0.40160 0.40307 0.41069 0.42184 0.42454 Eigenvalues --- 0.43027 0.44525 0.45512 0.46065 0.46733 Eigenvalues --- 0.46885 0.46970 0.47580 0.47747 0.48055 Eigenvalues --- 0.48312 0.49144 0.49352 0.51067 0.51580 Eigenvalues --- 0.52584 0.54022 0.54359 0.56544 0.59609 Eigenvalues --- 0.63510 0.67744 1.26602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-7.47218443D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79432270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84685 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 -0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11755 -0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 0.00000 0.00000 0.00000 0.00000 -0.82493 D7 -2.92424 -0.00000 0.00000 0.00000 0.00000 -2.92423 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 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0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-2.222001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976647 6.695432 2 9 0 -1.994690 10.815159 2.800197 3 9 0 2.387069 9.360028 -0.035992 4 8 0 1.081032 8.426385 4.479692 5 7 0 1.111806 11.204137 5.090484 6 7 0 2.122534 10.931653 5.940631 7 7 0 2.691117 12.623250 4.552728 8 7 0 -0.489727 7.380871 6.490464 9 7 0 3.765535 4.212339 11.970356 10 6 0 3.042680 11.807427 5.578794 11 6 0 1.467809 12.209649 4.271981 12 6 0 -0.110348 10.433944 5.116212 13 6 0 -0.055249 9.193688 4.184282 14 6 0 -1.352905 8.342871 4.379066 15 6 0 -1.366165 7.118968 3.456178 16 6 0 -1.476038 7.894220 5.808503 17 6 0 -2.183962 7.277369 8.050541 18 6 0 -0.864695 7.031792 7.769198 19 6 0 2.980424 4.692408 11.260080 20 6 0 0.122872 6.437170 8.679383 21 6 0 -0.115403 6.360232 10.059252 22 6 0 0.815447 5.786581 10.908681 23 6 0 2.015174 5.282109 10.387266 24 6 0 2.268705 5.360180 9.011580 25 6 0 1.328069 5.933193 8.170874 26 6 0 0.069020 9.646630 2.734898 27 6 0 1.185419 9.289380 1.978348 28 6 0 1.299984 9.719838 0.665839 29 6 0 0.336204 10.505656 0.054431 30 6 0 -0.782285 10.869034 0.796877 31 6 0 -0.894952 10.438594 2.108462 32 1 0 4.000107 11.862394 6.079615 33 1 0 0.813078 12.606169 3.508429 34 1 0 0.897910 7.979771 5.329483 35 1 0 -2.211508 8.977346 4.142499 36 1 0 -2.733957 7.070024 8.957338 37 1 0 -1.029306 6.766873 10.479611 38 1 0 0.623710 5.734030 11.974922 39 1 0 3.197102 4.969575 8.608832 40 1 0 1.518935 5.987332 7.104946 41 1 0 1.958324 8.675349 2.423475 42 1 0 0.459784 10.823349 -0.974730 43 1 0 -1.569057 11.481923 0.371082 44 1 0 -0.941547 11.084417 4.839238 45 1 0 -0.251309 10.109652 6.148733 46 1 0 -0.485292 6.498883 3.638168 47 1 0 -2.260641 6.517205 3.635770 48 1 0 -1.365691 7.427313 2.407837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916351 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441388 3.879051 5.595336 2.844278 0.000000 6 N 5.931235 5.179520 6.185467 3.081465 1.348543 7 N 7.626792 5.319525 5.638919 4.495707 2.190271 8 N 2.553702 5.260924 7.401868 2.757460 4.375182 9 N 9.342806 12.683424 13.135877 9.004154 10.161701 10 C 7.211643 5.837833 6.159984 4.060484 2.081029 11 C 6.590649 4.012437 5.246332 3.808651 1.344522 12 C 4.083913 3.009983 5.825426 2.419676 1.444825 13 C 4.031219 2.882063 4.878862 1.402553 2.495020 14 C 2.845499 3.002819 5.874925 2.437448 3.842884 15 C 3.712548 3.806202 5.595031 2.957313 5.049743 16 C 1.734623 4.225019 7.157535 2.930451 4.262398 17 C 1.713046 6.333869 9.519654 4.973066 5.919758 18 C 2.540639 6.346788 8.770156 4.068365 5.337652 19 C 8.183165 11.567604 12.236829 7.970191 9.162875 20 C 3.979676 7.629920 9.467177 4.744728 6.048319 21 C 4.695247 8.721924 10.824744 6.068931 7.046851 22 C 6.069245 9.946405 11.620042 6.954926 7.955448 23 C 6.759230 10.210645 11.198752 6.757109 7.996399 24 C 6.292593 9.301323 9.892995 5.599124 7.131988 25 C 4.977817 7.982386 8.956412 4.461150 6.108881 26 C 5.260878 2.372472 3.623992 2.357430 3.010318 27 C 6.418400 3.621675 2.346598 2.648089 3.654737 28 C 7.588176 4.075548 1.343050 4.033167 4.670764 29 C 7.835390 3.614981 2.350891 4.945814 5.143079 30 C 6.922490 2.342247 3.607710 4.796000 4.704778 31 C 5.602183 1.352672 4.066159 3.684594 3.674995 32 H 7.998989 6.912950 6.801792 4.784026 3.123134 33 H 6.771960 3.404830 5.057450 4.299505 2.134907 34 H 4.096820 4.775337 5.736813 0.977314 3.240279 35 H 2.843562 2.286119 6.225202 3.355306 4.111166 36 H 2.447718 7.244511 10.599481 6.036818 6.843489 37 H 4.419104 8.734642 11.356671 6.573167 7.301805 38 H 6.765907 10.809693 12.669623 7.977242 8.806577 39 H 7.118198 9.739907 9.729605 5.785938 7.456339 40 H 4.922005 7.361001 7.944919 3.610083 5.607037 41 H 6.555292 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112034 43 H 7.364211 2.554670 4.507669 5.765411 5.434790 44 H 4.146803 2.310692 6.149883 3.359350 2.072128 45 H 3.494269 3.840548 6.765634 2.719231 2.043495 46 H 4.204409 4.648732 5.471386 2.622366 5.176810 47 H 3.462211 4.386493 6.569984 3.940045 5.954572 48 H 4.608838 3.468009 4.877592 3.358152 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430796 0.000000 9 N 9.176395 11.265834 7.627324 0.000000 10 C 1.320824 1.357194 5.736152 9.952887 0.000000 11 C 2.201438 1.321502 5.663101 11.335850 2.085608 12 C 2.431695 3.599831 3.369533 10.035443 3.470162 13 C 3.293633 4.409101 2.965393 10.001759 4.286427 14 C 4.606403 5.891173 2.475585 10.044272 5.723955 15 C 5.734116 6.925394 3.169169 10.357320 6.776803 16 C 4.710963 6.426965 1.304380 8.888125 5.982037 17 C 6.029214 8.036140 2.305425 7.756022 7.344982 18 C 5.241765 7.365723 1.377540 6.858431 6.547682 19 C 8.243828 10.390887 6.482208 1.162479 9.105185 20 C 5.630256 7.867195 2.461140 5.389747 6.854093 21 C 6.547464 8.799077 3.730692 4.829850 7.727867 22 C 7.270609 9.521361 4.875026 3.508335 8.343791 23 C 7.190372 9.401654 5.085705 2.591205 8.170493 24 C 6.363443 8.532994 4.248313 3.508902 7.345070 25 C 5.530801 7.726950 2.867740 4.831009 6.645705 26 C 4.018075 4.363504 4.421554 11.335318 4.647520 27 C 4.390322 4.473170 5.177616 11.501024 4.770031 28 C 5.474350 5.047074 6.526875 12.814195 5.615349 29 C 6.166019 5.501317 7.202011 13.905230 6.287941 30 C 5.907630 5.408161 6.683548 13.778276 6.194971 31 C 4.902432 4.858708 5.358714 12.559592 5.424191 32 H 2.100209 2.150289 6.357001 9.658116 1.081901 33 H 3.230214 2.148926 6.155775 12.279152 3.145715 34 H 3.253738 5.037940 1.905806 8.155858 4.394672 35 H 5.082963 6.123450 3.320573 10.941009 6.138305 36 H 6.899145 8.925825 3.349427 7.712849 8.199213 37 H 6.919669 9.125056 4.072030 5.633690 8.124424 38 H 8.103976 10.335594 5.833619 3.490935 9.145929 39 H 6.619695 8.676793 4.888203 3.492330 7.480722 40 H 5.115297 7.205778 2.520766 5.645355 6.206806 41 H 4.181896 4.544956 4.920267 10.692400 4.576219 42 H 7.113275 6.226659 8.275346 14.906667 7.112556 43 H 6.704514 6.077653 7.445161 14.691763 6.963788 44 H 3.259600 3.955546 4.080066 10.965168 4.116279 45 H 2.520738 4.186082 2.760411 9.208943 3.749351 46 H 5.634850 6.959445 2.985552 9.629288 6.662827 47 H 6.634151 7.914828 3.468622 10.540044 7.738670 48 H 6.076902 6.932244 4.175801 11.318450 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883194 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965564 2.518998 1.503243 2.479218 17 C 7.206965 4.782691 4.811617 3.912248 4.669267 18 C 6.669430 4.379727 4.263874 3.667461 4.342950 19 C 10.374510 8.959086 8.918731 8.913584 9.256454 20 C 7.386173 5.359550 5.275988 4.929740 5.473934 21 C 8.379424 6.405372 6.522834 6.142213 6.763185 22 C 9.258896 7.483833 7.588414 7.339771 7.878736 23 C 9.256735 7.670936 7.619981 7.537287 7.927641 24 C 8.367823 6.824724 6.587819 6.593383 6.867905 25 C 7.390182 5.626434 5.332665 5.231824 5.558176 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724039 3.582629 2.532698 3.619725 3.661318 28 C 4.385383 4.722796 3.806958 4.766751 4.653909 29 C 4.687413 5.081946 4.350881 5.121835 5.093093 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660613 3.108406 2.562015 3.123686 3.613626 32 H 3.130601 4.456956 5.211544 6.628246 7.627542 33 H 1.081162 2.855913 3.585497 4.860575 5.904337 34 H 4.397154 2.661772 1.921872 2.470082 3.062073 35 H 4.899175 2.735812 2.167488 1.093491 2.153882 36 H 8.125463 5.740516 5.870902 4.948537 5.668863 37 H 8.625199 6.561854 6.816845 6.309131 7.040316 38 H 10.098586 8.346851 8.551274 8.271039 8.857012 39 H 8.614952 7.279899 6.928027 7.069130 7.210627 40 H 6.837070 5.136339 4.614006 4.607217 4.787266 41 H 4.018563 3.823988 2.724626 3.859936 3.813269 42 H 5.519594 6.129949 5.434746 6.172661 6.057183 43 H 4.996914 5.073693 4.697673 5.095518 5.347369 44 H 2.718993 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068704 4.220178 2.783011 2.168403 1.092503 47 H 6.834473 4.707050 3.511151 2.170146 1.092913 48 H 5.862976 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371105 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534336 1.468775 4.227269 0.000000 21 C 4.719461 3.025722 2.501355 3.715882 1.402402 22 C 5.975354 4.403165 3.772238 2.451087 2.423364 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942212 3.762446 2.451166 2.423812 25 C 4.158057 3.762400 2.485252 3.716587 1.401812 26 C 3.860725 6.240625 5.749207 10.281018 6.755771 27 C 4.868255 7.229968 6.544739 10.512124 7.359889 28 C 6.122595 8.522756 7.897413 11.846387 8.739473 29 C 6.573672 8.983922 8.545614 12.897764 9.538757 30 C 5.869175 8.214646 7.958925 12.719565 9.088159 31 C 4.527892 6.852970 6.606901 11.479953 7.760435 32 H 6.768166 7.946680 7.060857 8.904251 7.157151 33 H 5.721263 7.616373 7.214066 11.287741 8.079089 34 H 2.423305 4.170787 3.155575 7.093350 3.768572 35 H 2.118879 4.261863 4.330362 9.796776 5.699574 36 H 3.489530 1.080632 2.215238 6.603774 2.939257 37 H 4.825943 2.737556 2.728299 4.581537 2.162646 38 H 6.862950 5.066131 4.646251 2.673963 3.406732 39 H 6.183334 5.881619 4.632053 2.674489 3.407301 40 H 3.779795 4.033583 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746492 6.893091 42 H 7.638027 10.050816 9.622184 13.915195 10.609146 43 H 6.515045 8.776701 8.662097 13.614903 9.866105 44 H 3.376760 5.133194 5.001433 9.872530 6.121813 45 H 2.554184 3.920950 3.532049 8.118898 4.475637 46 H 2.763855 4.791718 4.182505 8.565518 5.078142 47 H 2.689339 4.480395 4.393028 9.430205 5.579030 48 H 3.434342 5.703697 5.399224 10.233798 6.521387 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029980 9.070163 9.021935 7.912586 6.702586 27 C 8.693276 9.599860 9.351824 8.128866 7.044978 28 C 10.076035 10.982763 10.710326 9.465540 8.406249 29 C 10.839046 11.845424 11.699225 10.509091 9.368450 30 C 10.323062 11.429464 11.446182 10.350718 9.120962 31 C 8.969715 10.100026 10.178250 9.135210 7.873582 32 H 7.940323 8.389126 8.111472 7.339821 6.831441 33 H 9.098740 10.063324 10.119550 9.214547 8.156728 34 H 5.101022 5.995359 5.840106 4.722200 3.528034 35 H 6.800802 8.069985 8.397425 7.540833 6.166302 36 H 2.928283 4.248909 5.272151 5.287073 4.290800 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409863 3.873831 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244101 9.036031 8.656748 7.381721 6.399159 42 H 11.916334 12.911661 12.736544 11.525832 10.407191 43 H 11.054658 12.213262 12.312935 11.263320 10.000925 44 H 7.088651 8.245740 8.555092 7.776956 6.541106 45 H 5.419297 6.517976 6.812289 6.091293 4.901663 46 H 6.433223 7.420219 7.299535 6.144486 4.914643 47 H 6.774054 7.930407 8.086455 7.124115 5.812665 48 H 7.825984 8.928253 8.927678 7.816092 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600291 6.417958 7.181070 7.194815 33 H 3.148149 3.671631 4.080233 4.070585 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762262 4.039805 4.996902 5.053599 4.100530 36 H 7.294816 8.306223 9.593912 10.024530 9.210572 37 H 8.335460 9.139995 10.509791 11.159188 10.518749 38 H 10.049586 10.624854 12.009970 12.843254 12.381187 39 H 8.134054 8.165224 9.447497 10.583511 10.567203 40 H 5.881329 6.107107 7.445915 8.457178 8.301709 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991344 4.929888 4.986179 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321365 3.651458 4.732494 5.438037 5.221050 47 H 4.004022 4.723063 5.635193 5.956285 5.402154 48 H 2.662843 3.187462 3.923781 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026041 4.972624 0.000000 35 H 2.829464 7.117590 4.766394 3.474560 0.000000 36 H 7.850879 8.751899 8.539377 5.213390 5.205143 37 H 9.141975 8.403529 9.278422 5.631083 6.814894 38 H 11.035683 9.149402 10.906129 7.020000 8.938927 39 H 9.429203 7.385981 9.487636 5.010158 8.078578 40 H 7.113750 6.459402 7.565855 2.740028 5.624276 41 H 3.368894 5.262461 4.235570 3.170676 4.520369 42 H 3.389605 7.960986 4.837560 6.929718 6.060491 43 H 2.135754 7.984215 4.096516 6.552613 4.572662 44 H 2.806491 5.154001 2.676843 3.641808 2.556950 45 H 4.104421 4.599068 3.786386 2.555048 3.024810 46 H 4.246074 7.405858 6.245121 2.639475 3.062180 47 H 4.424372 8.587223 6.821982 3.870944 2.512267 48 H 3.062522 7.870431 5.725285 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305439 0.000000 38 H 4.707932 2.456661 0.000000 39 H 6.301650 4.959094 4.305496 0.000000 40 H 4.763472 4.299951 4.958049 2.472599 0.000000 41 H 8.202800 8.801678 10.082792 7.316144 5.416149 42 H 11.087534 12.242316 13.914796 11.558730 9.475760 43 H 9.723459 11.167157 13.133759 11.532019 9.223402 44 H 6.023855 7.103709 9.055090 8.290328 6.096530 45 H 4.826090 5.525934 7.338679 6.660632 4.587116 46 H 5.803125 6.868269 8.444902 6.372308 4.036975 47 H 5.371101 6.958210 8.858573 7.544101 5.157629 48 H 6.700430 8.105730 9.917360 8.081577 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477584 5.986160 4.529481 0.000000 45 H 4.562592 7.194356 6.082832 1.772391 0.000000 46 H 3.490522 6.393200 6.056326 4.762127 4.404014 47 H 4.891513 6.870247 5.982049 4.903853 4.822663 48 H 3.550621 5.129053 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9591877370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000022 0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3079 1696. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3143 761. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000071 0.000000567 0.000000255 2 9 0.000000303 0.000001069 0.000000662 3 9 -0.000000368 0.000000493 -0.000000013 4 8 -0.000000073 -0.000000007 -0.000000202 5 7 0.000000664 -0.000000105 0.000000371 6 7 0.000000678 -0.000000549 0.000000332 7 7 0.000000879 -0.000000406 0.000000449 8 7 -0.000000010 -0.000000105 0.000000172 9 7 -0.000000418 -0.000002054 -0.000001096 10 6 0.000000819 -0.000000774 0.000000352 11 6 0.000000788 -0.000000032 0.000000577 12 6 0.000000460 0.000000155 0.000000352 13 6 0.000000084 0.000000382 0.000000254 14 6 -0.000000088 0.000000594 0.000000045 15 6 -0.000000552 0.000000780 -0.000000078 16 6 -0.000000326 0.000000502 -0.000000053 17 6 0.000000146 0.000000131 -0.000000082 18 6 -0.000000209 -0.000000176 0.000000048 19 6 -0.000000249 -0.000001814 -0.000000819 20 6 -0.000000273 -0.000000489 -0.000000424 21 6 -0.000000127 -0.000000675 -0.000000570 22 6 -0.000000285 -0.000001035 -0.000000483 23 6 -0.000000368 -0.000001291 -0.000000783 24 6 -0.000000441 -0.000001122 -0.000000962 25 6 -0.000000538 -0.000000689 -0.000000512 26 6 -0.000000005 0.000000526 0.000000325 27 6 -0.000000003 0.000000374 -0.000000058 28 6 -0.000000224 0.000000688 0.000000057 29 6 -0.000000007 0.000000957 0.000000419 30 6 0.000000226 0.000001113 0.000000455 31 6 0.000000001 0.000001023 0.000000389 32 1 0.000000917 -0.000001032 0.000000250 33 1 0.000000843 0.000000235 0.000000713 34 1 -0.000000198 -0.000000149 -0.000000062 35 1 -0.000000043 0.000000921 0.000000324 36 1 0.000000018 0.000000143 -0.000000040 37 1 0.000000093 -0.000000572 -0.000000176 38 1 -0.000000044 -0.000001250 -0.000000492 39 1 -0.000000556 -0.000001321 -0.000000916 40 1 -0.000000466 -0.000000627 -0.000000567 41 1 -0.000000258 0.000000129 -0.000000111 42 1 -0.000000057 0.000001129 0.000000445 43 1 0.000000253 0.000001395 0.000000743 44 1 0.000000559 0.000000435 0.000000574 45 1 0.000000456 0.000000011 0.000000371 46 1 -0.000000664 0.000000537 -0.000000277 47 1 -0.000000694 0.000000981 -0.000000105 48 1 -0.000000571 0.000001004 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000049 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= -5.41D-11 DEPred=-2.22D-12 R= 2.44D+01 Trust test= 2.44D+01 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00183 0.00292 0.00323 0.00411 0.00615 Eigenvalues --- 0.00812 0.00962 0.01137 0.01415 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02191 0.02194 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02420 Eigenvalues --- 0.02501 0.02555 0.03243 0.04661 0.04691 Eigenvalues --- 0.04903 0.05158 0.05487 0.05551 0.05596 Eigenvalues --- 0.05827 0.05963 0.06747 0.06911 0.07361 Eigenvalues --- 0.07468 0.08557 0.08598 0.09845 0.12781 Eigenvalues --- 0.15068 0.15588 0.15770 0.15852 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16084 0.16181 0.16871 0.18387 Eigenvalues --- 0.19030 0.19360 0.20931 0.22023 0.22135 Eigenvalues --- 0.22389 0.22973 0.23270 0.23427 0.23975 Eigenvalues --- 0.24348 0.24576 0.24806 0.24950 0.25018 Eigenvalues --- 0.25143 0.25261 0.25813 0.26154 0.27055 Eigenvalues --- 0.27820 0.29573 0.29823 0.30718 0.31516 Eigenvalues --- 0.33038 0.33725 0.34440 0.34507 0.34532 Eigenvalues --- 0.34597 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35430 0.35462 0.35494 0.35498 0.35669 Eigenvalues --- 0.35832 0.35971 0.36092 0.36628 0.37088 Eigenvalues --- 0.40158 0.40304 0.41120 0.42221 0.42448 Eigenvalues --- 0.43001 0.44594 0.45509 0.45980 0.46720 Eigenvalues --- 0.46882 0.46964 0.47578 0.47767 0.48056 Eigenvalues --- 0.48311 0.49156 0.49345 0.51030 0.51633 Eigenvalues --- 0.52587 0.54031 0.54368 0.56538 0.59600 Eigenvalues --- 0.63415 0.67735 1.26593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.53932778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82862491D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84685 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -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 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.004695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976622 6.695420 2 9 0 -1.994689 10.815161 2.800203 3 9 0 2.387071 9.360041 -0.035990 4 8 0 1.081032 8.426378 4.479689 5 7 0 1.111804 11.204129 5.090491 6 7 0 2.122537 10.931637 5.940630 7 7 0 2.691111 12.623250 4.552741 8 7 0 -0.489728 7.380865 6.490459 9 7 0 3.765541 4.212365 11.970364 10 6 0 3.042680 11.807417 5.578797 11 6 0 1.467802 12.209650 4.271996 12 6 0 -0.110348 10.433934 5.116217 13 6 0 -0.055249 9.193683 4.184281 14 6 0 -1.352905 8.342865 4.379060 15 6 0 -1.366165 7.118966 3.456167 16 6 0 -1.476040 7.894209 5.808496 17 6 0 -2.183967 7.277348 8.050531 18 6 0 -0.864697 7.031783 7.769192 19 6 0 2.980429 4.692428 11.260085 20 6 0 0.122871 6.437169 8.679379 21 6 0 -0.115388 6.360272 10.059253 22 6 0 0.815464 5.786629 10.908685 23 6 0 2.015176 5.282122 10.387268 24 6 0 2.268691 5.360152 9.011576 25 6 0 1.328054 5.933159 8.170867 26 6 0 0.069021 9.646631 2.734899 27 6 0 1.185420 9.289384 1.978349 28 6 0 1.299986 9.719849 0.665841 29 6 0 0.336207 10.505671 0.054437 30 6 0 -0.782282 10.869046 0.796884 31 6 0 -0.894950 10.438599 2.108467 32 1 0 4.000110 11.862379 6.079613 33 1 0 0.813066 12.606177 3.508453 34 1 0 0.897910 7.979763 5.329479 35 1 0 -2.211508 8.977342 4.142494 36 1 0 -2.733962 7.069995 8.957325 37 1 0 -1.029277 6.766944 10.479612 38 1 0 0.623742 5.734111 11.974931 39 1 0 3.197075 4.969521 8.608827 40 1 0 1.518906 5.987267 7.104936 41 1 0 1.958324 8.675351 2.423473 42 1 0 0.459788 10.823369 -0.974723 43 1 0 -1.569053 11.481938 0.371091 44 1 0 -0.941548 11.084407 4.839246 45 1 0 -0.251309 10.109638 6.148737 46 1 0 -0.485292 6.498880 3.638156 47 1 0 -2.260641 6.517202 3.635755 48 1 0 -1.365689 7.427315 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879048 5.595335 2.844280 0.000000 6 N 5.931247 5.179517 6.185457 3.081462 1.348543 7 N 7.626799 5.319520 5.638921 4.495712 2.190271 8 N 2.553702 5.260921 7.401869 2.757459 4.375175 9 N 9.342805 12.683415 13.135878 9.004149 10.161679 10 C 7.211654 5.837829 6.159976 4.060484 2.081029 11 C 6.590655 4.012432 5.246339 3.808658 1.344522 12 C 4.083920 3.009983 5.825426 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874925 2.437447 3.842884 15 C 3.712544 3.806204 5.595031 2.957312 5.049743 16 C 1.734623 4.225019 7.157536 2.930452 4.262399 17 C 1.713046 6.333869 9.519655 4.973067 5.919759 18 C 2.540639 6.346785 8.770157 4.068364 5.337646 19 C 8.183165 11.567596 12.236830 7.970186 9.162854 20 C 3.979676 7.629914 9.467178 4.744726 6.048306 21 C 4.695248 8.721904 10.824733 6.068916 7.046810 22 C 6.069246 9.946386 11.620032 6.954912 7.955407 23 C 6.759228 10.210637 11.198753 6.757105 7.996380 24 C 6.292591 9.301328 9.893007 5.599132 7.131996 25 C 4.977814 7.982393 8.956425 4.461161 6.108896 26 C 5.260880 2.372472 3.623992 2.357430 3.010317 27 C 6.418402 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033167 4.670763 29 C 7.835391 3.614981 2.350891 4.945814 5.143076 30 C 6.922492 2.342247 3.607710 4.796000 4.704775 31 C 5.602185 1.352672 4.066159 3.684594 3.674992 32 H 7.999001 6.912945 6.801779 4.784024 3.123134 33 H 6.771963 3.404826 5.057466 4.299515 2.134907 34 H 4.096823 4.775338 5.736814 0.977314 3.240278 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244512 10.599482 6.036819 6.843493 37 H 4.419105 8.734610 11.356650 6.573143 7.301744 38 H 6.765908 10.809667 12.669607 7.977222 8.806521 39 H 7.118195 9.739920 9.729627 5.785956 7.456365 40 H 4.922001 7.361021 7.944944 3.610113 5.607082 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112031 43 H 7.364213 2.554670 4.507669 5.765411 5.434787 44 H 4.146808 2.310692 6.149884 3.359350 2.072128 45 H 3.494279 3.840549 6.765634 2.719231 2.043495 46 H 4.204405 4.648734 5.471386 2.622364 5.176810 47 H 3.462205 4.386495 6.569983 3.940044 5.954572 48 H 4.608835 3.468011 4.877591 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442321 6.430791 0.000000 9 N 9.176370 11.265812 7.627323 0.000000 10 C 1.320824 1.357194 5.736148 9.952862 0.000000 11 C 2.201438 1.321502 5.663096 11.335829 2.085608 12 C 2.431695 3.599831 3.369525 10.035425 3.470162 13 C 3.293630 4.409103 2.965389 10.001752 4.286426 14 C 4.606402 5.891173 2.475586 10.044272 5.723955 15 C 5.734113 6.925395 3.169174 10.357330 6.776802 16 C 4.710965 6.426966 1.304380 8.888125 5.982039 17 C 6.029220 8.036142 2.305425 7.756021 7.344987 18 C 5.241762 7.365719 1.377540 6.858430 6.547679 19 C 8.243805 10.390867 6.482208 1.162479 9.105162 20 C 5.630245 7.867184 2.461140 5.389747 6.854083 21 C 6.547422 8.799033 3.730687 4.829850 7.727823 22 C 7.270566 9.521316 4.875022 3.508335 8.343745 23 C 7.190351 9.401636 5.085704 2.591206 8.170473 24 C 6.363452 8.533009 4.248316 3.508902 7.345084 25 C 5.530818 7.726971 2.867744 4.831009 6.645726 26 C 4.018069 4.363503 4.421553 11.335313 4.647515 27 C 4.390314 4.473172 5.177616 11.501022 4.770025 28 C 5.474341 5.047074 6.526875 12.814194 5.615341 29 C 6.166010 5.501313 7.202011 13.905227 6.287932 30 C 5.907623 5.408156 6.683547 13.778271 6.194963 31 C 4.902427 4.858704 5.358713 12.559585 5.424185 32 H 2.100209 2.150289 6.356997 9.658089 1.081901 33 H 3.230214 2.148926 6.155771 12.279133 3.145715 34 H 3.253733 5.037942 1.905805 8.155853 4.394671 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899154 8.925829 3.349426 7.712846 8.199221 37 H 6.919607 9.124988 4.072021 5.633692 8.124358 38 H 8.103916 10.335529 5.833613 3.490935 9.145864 39 H 6.619724 8.676831 4.888208 3.492330 7.480758 40 H 5.115347 7.205833 2.520775 5.645355 6.206861 41 H 4.181888 4.544961 4.920267 10.692399 4.576214 42 H 7.113266 6.226655 8.275346 14.906664 7.112546 43 H 6.704508 6.077646 7.445160 14.691756 6.963779 44 H 3.259602 3.955544 4.080057 10.965149 4.116279 45 H 2.520741 4.186082 2.760402 9.208922 3.749353 46 H 5.634846 6.959447 2.985558 9.629300 6.662825 47 H 6.634149 7.914829 3.468628 10.540058 7.738669 48 H 6.076898 6.932245 4.175805 11.318459 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379857 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883197 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965564 2.518998 1.503243 2.479218 17 C 7.206964 4.782690 4.811617 3.912248 4.669268 18 C 6.669425 4.379720 4.263871 3.667461 4.342954 19 C 10.374490 8.959068 8.918724 8.913584 9.256463 20 C 7.386162 5.359537 5.275983 4.929740 5.473940 21 C 8.379382 6.405337 6.522815 6.142207 6.763194 22 C 9.258854 7.483799 7.588396 7.339766 7.878747 23 C 9.256717 7.670919 7.619975 7.537286 7.927650 24 C 8.367835 6.824728 6.587824 6.593386 6.867909 25 C 7.390200 5.626443 5.332674 5.231828 5.558179 26 C 3.299745 2.514497 1.523586 2.534748 2.994842 27 C 3.724045 3.582629 2.532698 3.619725 3.661317 28 C 4.385388 4.722796 3.806959 4.766751 4.653909 29 C 4.687415 5.081946 4.350881 5.121835 5.093094 30 C 4.351609 4.392888 3.848361 4.420316 4.634200 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211541 6.628245 7.627539 33 H 1.081162 2.855913 3.585503 4.860577 5.904342 34 H 4.397157 2.661770 1.921872 2.470083 3.062075 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125465 5.740518 5.870903 4.948538 5.668863 37 H 8.625134 6.561802 6.816816 6.309120 7.040326 38 H 10.098527 8.346806 8.551250 8.271033 8.857025 39 H 8.614984 7.279916 6.928041 7.069137 7.210630 40 H 6.837119 5.136372 4.614031 4.607227 4.787263 41 H 4.018572 3.823989 2.724626 3.859936 3.813268 42 H 5.519595 6.129948 5.434746 6.172661 6.057185 43 H 4.996910 5.073692 4.697673 5.095519 5.347371 44 H 2.718990 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068708 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707050 3.511151 2.170146 1.092913 48 H 5.862979 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942208 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749205 10.281013 6.755767 27 C 4.868255 7.229969 6.544738 10.512121 7.359888 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214646 7.958923 12.719559 9.088155 31 C 4.527892 6.852970 6.606899 11.479946 7.760431 32 H 6.768169 7.946688 7.060856 8.904227 7.157142 33 H 5.721263 7.616370 7.214059 11.287723 8.079078 34 H 2.423307 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825936 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066135 4.646251 2.673963 3.406732 39 H 6.183338 5.881614 4.632053 2.674489 3.407301 40 H 3.779800 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746491 6.893091 42 H 7.638027 10.050816 9.622184 13.915193 10.609144 43 H 6.515046 8.776701 8.662095 13.614897 9.866101 44 H 3.376758 5.133191 5.001425 9.872511 6.121800 45 H 2.554185 3.920950 3.532040 8.118878 4.475621 46 H 2.763856 4.791718 4.182510 8.565530 5.078150 47 H 2.689339 4.480395 4.393034 9.430218 5.579039 48 H 3.434342 5.703697 5.399227 10.233807 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029964 9.070147 9.021930 7.912593 6.702596 27 C 8.693262 9.599847 9.351822 8.128876 7.044990 28 C 10.076022 10.982751 10.710325 9.465550 8.406261 29 C 10.839031 11.845410 11.699222 10.509101 9.368461 30 C 10.323045 11.429448 11.446177 10.350726 9.120972 31 C 8.969697 10.100009 10.178244 9.135216 7.873591 32 H 7.940279 8.389079 8.111452 7.339836 6.831463 33 H 9.098699 10.063284 10.119533 9.214559 8.156745 34 H 5.101007 5.995346 5.840101 4.722207 3.528045 35 H 6.800794 8.069978 8.397423 7.540836 6.166306 36 H 2.928290 4.248913 5.272148 5.287064 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244089 9.036020 8.656747 7.381733 6.399172 42 H 11.916319 12.911647 12.736542 11.525842 10.407202 43 H 11.054640 12.213245 12.312929 11.263327 10.000934 44 H 7.088615 8.245704 8.555074 7.776958 6.541112 45 H 5.419257 6.517938 6.812269 6.091294 4.901671 46 H 6.433236 7.420234 7.299546 6.144492 4.914646 47 H 6.774072 7.930427 8.086468 7.124118 5.812665 48 H 7.825991 8.928261 8.927686 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616949 5.600282 6.417946 7.181058 7.194805 33 H 3.148158 3.671646 4.080248 4.070595 3.593795 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294817 8.306224 9.593913 10.024531 9.210573 37 H 8.335433 9.139971 10.509767 11.159162 10.518721 38 H 10.049563 10.624834 12.009951 12.843233 12.381163 39 H 8.134071 8.165244 9.447517 10.583530 10.567220 40 H 5.881355 6.107134 7.445940 8.457203 8.301732 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651458 4.732495 5.438039 5.221051 47 H 4.004022 4.723063 5.635193 5.956286 5.402156 48 H 2.662843 3.187462 3.923781 4.232159 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462102 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026038 4.972629 0.000000 35 H 2.829464 7.117589 4.766393 3.474561 0.000000 36 H 7.850880 8.751909 8.539375 5.213390 5.205144 37 H 9.141946 8.403463 9.278358 5.631061 6.814880 38 H 11.035658 9.149334 10.906071 7.019982 8.938918 39 H 9.429219 7.386020 9.487667 5.010174 8.078584 40 H 7.113773 6.459459 7.565901 2.740059 5.624286 41 H 3.368894 5.262452 4.235586 3.170677 4.520368 42 H 3.389605 7.960972 4.837569 6.929719 6.060491 43 H 2.135754 7.984205 4.096516 6.552614 4.572662 44 H 2.806491 5.154002 2.676838 3.641806 2.556949 45 H 4.104421 4.599070 3.786383 2.555045 3.024812 46 H 4.246075 7.405854 6.245128 2.639477 3.062180 47 H 4.424373 8.587221 6.821986 3.870947 2.512267 48 H 3.062523 7.870426 5.725291 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305461 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301639 4.959095 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801656 10.082775 7.316166 5.416177 42 H 11.087535 12.242291 13.914775 11.558750 9.475784 43 H 9.723460 11.167127 13.133734 11.532035 9.223424 44 H 6.023855 7.103655 9.055043 8.290343 6.096558 45 H 4.826092 5.525877 7.338630 6.660646 4.587147 46 H 5.803124 6.868282 8.444919 6.372311 4.036970 47 H 5.371100 6.958233 8.858597 7.544098 5.157617 48 H 6.700430 8.105736 9.917370 8.081581 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490521 6.393201 6.056328 4.762126 4.404014 47 H 4.891512 6.870248 5.982051 4.903851 4.822664 48 H 3.550620 5.129054 4.541984 4.412030 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594497937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000042 0.000000 -0.000005 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000057 0.000000618 0.000000190 2 9 0.000000360 0.000001051 0.000000618 3 9 -0.000000272 0.000000470 -0.000000087 4 8 -0.000000140 -0.000000026 -0.000000012 5 7 0.000000609 -0.000000065 0.000000403 6 7 0.000000626 -0.000000521 0.000000253 7 7 0.000000965 -0.000000411 0.000000516 8 7 -0.000000324 0.000000131 -0.000000388 9 7 -0.000000517 -0.000002008 -0.000001178 10 6 0.000000868 -0.000000685 0.000000343 11 6 0.000000802 -0.000000137 0.000000550 12 6 0.000000413 0.000000148 0.000000402 13 6 -0.000000016 0.000000349 0.000000076 14 6 -0.000000210 0.000000591 0.000000203 15 6 -0.000000540 0.000000807 -0.000000100 16 6 0.000000002 0.000000352 0.000000135 17 6 -0.000000216 0.000000191 0.000000097 18 6 -0.000000065 -0.000000099 -0.000000273 19 6 -0.000000297 -0.000001766 -0.000000866 20 6 -0.000000169 -0.000000553 -0.000000368 21 6 -0.000000066 -0.000000753 -0.000000209 22 6 -0.000000157 -0.000001138 -0.000000543 23 6 -0.000000392 -0.000001287 -0.000000818 24 6 -0.000000426 -0.000001118 -0.000000714 25 6 -0.000000313 -0.000000759 -0.000000602 26 6 0.000000043 0.000000571 0.000000161 27 6 -0.000000271 0.000000460 0.000000163 28 6 -0.000000145 0.000000593 0.000000187 29 6 -0.000000036 0.000000993 0.000000304 30 6 0.000000057 0.000001141 0.000000610 31 6 0.000000247 0.000000842 0.000000559 32 1 0.000000894 -0.000001025 0.000000257 33 1 0.000000846 0.000000232 0.000000708 34 1 -0.000000101 -0.000000104 -0.000000205 35 1 0.000000011 0.000000839 0.000000343 36 1 -0.000000086 0.000000117 0.000000104 37 1 0.000000010 -0.000000587 -0.000000182 38 1 -0.000000075 -0.000001277 -0.000000554 39 1 -0.000000586 -0.000001271 -0.000000925 40 1 -0.000000466 -0.000000575 -0.000000575 41 1 -0.000000262 0.000000160 -0.000000147 42 1 -0.000000048 0.000001150 0.000000371 43 1 0.000000238 0.000001412 0.000000703 44 1 0.000000616 0.000000430 0.000000618 45 1 0.000000480 0.000000037 0.000000311 46 1 -0.000000707 0.000000540 -0.000000300 47 1 -0.000000668 0.000000981 -0.000000122 48 1 -0.000000573 0.000000960 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000042 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= 4.96D-11 DEPred=-1.00D-11 R=-4.93D+00 Trust test=-4.93D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00182 0.00297 0.00323 0.00413 0.00624 Eigenvalues --- 0.00807 0.00960 0.01130 0.01418 0.01638 Eigenvalues --- 0.01809 0.01929 0.02047 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02253 0.02263 0.02276 0.02297 0.02420 Eigenvalues --- 0.02501 0.02553 0.03243 0.04661 0.04691 Eigenvalues --- 0.04878 0.05155 0.05487 0.05553 0.05595 Eigenvalues --- 0.05794 0.05954 0.06747 0.06908 0.07353 Eigenvalues --- 0.07469 0.08547 0.08591 0.09847 0.12787 Eigenvalues --- 0.15120 0.15596 0.15751 0.15848 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16084 0.16183 0.16881 0.18329 Eigenvalues --- 0.19010 0.19348 0.20962 0.22018 0.22091 Eigenvalues --- 0.22370 0.22973 0.23272 0.23426 0.23979 Eigenvalues --- 0.24346 0.24557 0.24808 0.24949 0.25018 Eigenvalues --- 0.25142 0.25270 0.25814 0.26137 0.27076 Eigenvalues --- 0.27824 0.29574 0.29833 0.30728 0.31531 Eigenvalues --- 0.33057 0.33724 0.34434 0.34506 0.34532 Eigenvalues --- 0.34587 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35492 0.35497 0.35668 Eigenvalues --- 0.35831 0.35974 0.36075 0.36634 0.37087 Eigenvalues --- 0.40160 0.40310 0.41131 0.42213 0.42451 Eigenvalues --- 0.43028 0.44528 0.45515 0.46016 0.46715 Eigenvalues --- 0.46892 0.46973 0.47583 0.47759 0.48055 Eigenvalues --- 0.48312 0.49115 0.49366 0.51061 0.51565 Eigenvalues --- 0.52586 0.54019 0.54364 0.56550 0.59611 Eigenvalues --- 0.63508 0.67745 1.26610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.80447606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82042140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84685 R7 2.54838 0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 -0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000027 0.000004 NO Predicted change in Energy=-1.298229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976640 6.695430 2 9 0 -1.994689 10.815163 2.800199 3 9 0 2.387065 9.360024 -0.035994 4 8 0 1.081031 8.426385 4.479692 5 7 0 1.111809 11.204135 5.090484 6 7 0 2.122535 10.931651 5.940633 7 7 0 2.691124 12.623243 4.552726 8 7 0 -0.489727 7.380874 6.490465 9 7 0 3.765538 4.212347 11.970359 10 6 0 3.042684 11.807423 5.578796 11 6 0 1.467816 12.209643 4.271978 12 6 0 -0.110346 10.433944 5.116213 13 6 0 -0.055249 9.193689 4.184282 14 6 0 -1.352906 8.342873 4.379067 15 6 0 -1.366169 7.118971 3.456177 16 6 0 -1.476039 7.894221 5.808503 17 6 0 -2.183965 7.277362 8.050539 18 6 0 -0.864696 7.031791 7.769197 19 6 0 2.980427 4.692414 11.260082 20 6 0 0.122871 6.437171 8.679383 21 6 0 -0.115408 6.360225 10.059250 22 6 0 0.815443 5.786576 10.908680 23 6 0 2.015175 5.282113 10.387268 24 6 0 2.268710 5.360191 9.011582 25 6 0 1.328073 5.933202 8.170875 26 6 0 0.069019 9.646630 2.734898 27 6 0 1.185417 9.289378 1.978347 28 6 0 1.299981 9.719836 0.665838 29 6 0 0.336202 10.505656 0.054431 30 6 0 -0.782285 10.869036 0.796878 31 6 0 -0.894952 10.438597 2.108463 32 1 0 4.000111 11.862389 6.079618 33 1 0 0.813087 12.606163 3.508425 34 1 0 0.897910 7.979771 5.329482 35 1 0 -2.211508 8.977349 4.142500 36 1 0 -2.733960 7.070013 8.957334 37 1 0 -1.029314 6.766859 10.479608 38 1 0 0.623704 5.734019 11.974921 39 1 0 3.197110 4.969594 8.608835 40 1 0 1.518942 5.987347 7.104949 41 1 0 1.958320 8.675346 2.423473 42 1 0 0.459781 10.823349 -0.974731 43 1 0 -1.569056 11.481927 0.371083 44 1 0 -0.941544 11.084419 4.839239 45 1 0 -0.251308 10.109653 6.148734 46 1 0 -0.485296 6.498885 3.638166 47 1 0 -2.260644 6.517208 3.635770 48 1 0 -1.365695 7.427316 2.407837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634436 4.241109 4.792580 0.000000 5 N 5.441395 3.879050 5.595337 2.844277 0.000000 6 N 5.931240 5.179520 6.185471 3.081466 1.348543 7 N 7.626798 5.319525 5.638919 4.495704 2.190271 8 N 2.553702 5.260923 7.401867 2.757460 4.375179 9 N 9.342806 12.683423 13.135878 9.004154 10.161696 10 C 7.211649 5.837833 6.159989 4.060483 2.081029 11 C 6.590657 4.012437 5.246330 3.808647 1.344522 12 C 4.083920 3.009982 5.825427 2.419676 1.444825 13 C 4.031221 2.882063 4.878862 1.402553 2.495019 14 C 2.845499 3.002819 5.874924 2.437448 3.842884 15 C 3.712544 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225020 7.157534 2.930451 4.262399 17 C 1.713046 6.333872 9.519654 4.973068 5.919763 18 C 2.540639 6.346789 8.770156 4.068365 5.337653 19 C 8.183166 11.567603 12.236830 7.970191 9.162870 20 C 3.979676 7.629920 9.467177 4.744729 6.048317 21 C 4.695247 8.721926 10.824746 6.068934 7.046855 22 C 6.069245 9.946406 11.620044 6.954928 7.955450 23 C 6.759230 10.210644 11.198752 6.757109 7.996395 24 C 6.292594 9.301321 9.892993 5.599121 7.131978 25 C 4.977817 7.982384 8.956410 4.461146 6.108872 26 C 5.260880 2.372472 3.623992 2.357429 3.010319 27 C 6.418400 3.621675 2.346598 2.648089 3.654738 28 C 7.588176 4.075548 1.343050 4.033167 4.670765 29 C 7.835391 3.614981 2.350891 4.945814 5.143080 30 C 6.922491 2.342247 3.607710 4.796000 4.704778 31 C 5.602185 1.352672 4.066159 3.684594 3.674995 32 H 7.998994 6.912951 6.801798 4.784026 3.123134 33 H 6.771968 3.404830 5.057443 4.299499 2.134907 34 H 4.096821 4.775337 5.736813 0.977313 3.240277 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447718 7.244514 10.599481 6.036819 6.843496 37 H 4.419103 8.734646 11.356674 6.573171 7.301814 38 H 6.765907 10.809695 12.669626 7.977245 8.806582 39 H 7.118198 9.739903 9.729600 5.785933 7.456325 40 H 4.922006 7.360997 7.944914 3.610076 5.607023 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112035 43 H 7.364213 2.554670 4.507669 5.765411 5.434791 44 H 4.146810 2.310692 6.149884 3.359350 2.072128 45 H 3.494277 3.840548 6.765634 2.719231 2.043495 46 H 4.204405 4.648732 5.471382 2.622366 5.176809 47 H 3.462205 4.386494 6.569981 3.940045 5.954571 48 H 4.608834 3.468009 4.877589 3.358153 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442325 6.430792 0.000000 9 N 9.176388 11.265825 7.627324 0.000000 10 C 1.320824 1.357194 5.736149 9.952878 0.000000 11 C 2.201438 1.321502 5.663098 11.335843 2.085608 12 C 2.431695 3.599831 3.369531 10.035440 3.470162 13 C 3.293634 4.409100 2.965392 10.001758 4.286428 14 C 4.606403 5.891172 2.475586 10.044273 5.723955 15 C 5.734117 6.925392 3.169171 10.357324 6.776804 16 C 4.710963 6.426965 1.304380 8.888126 5.982037 17 C 6.029218 8.036146 2.305425 7.756022 7.344986 18 C 5.241765 7.365724 1.377540 6.858432 6.547682 19 C 8.243822 10.390879 6.482209 1.162479 9.105177 20 C 5.630254 7.867192 2.461140 5.389748 6.854090 21 C 6.547468 8.799081 3.730693 4.829850 7.727870 22 C 7.270610 9.521363 4.875026 3.508335 8.343792 23 C 7.190366 9.401648 5.085705 2.591206 8.170486 24 C 6.363431 8.532981 4.248313 3.508903 7.345056 25 C 5.530790 7.726937 2.867739 4.831009 6.645693 26 C 4.018077 4.363503 4.421554 11.335318 4.647522 27 C 4.390326 4.473169 5.177615 11.501024 4.770033 28 C 5.474354 5.047074 6.526874 12.814196 5.615353 29 C 6.166022 5.501318 7.202011 13.905230 6.287944 30 C 5.907632 5.408162 6.683547 13.778276 6.194973 31 C 4.902433 4.858708 5.358714 12.559591 5.424193 32 H 2.100209 2.150289 6.356997 9.658105 1.081901 33 H 3.230214 2.148926 6.155772 12.279146 3.145715 34 H 3.253737 5.037936 1.905806 8.155858 4.394670 35 H 5.082963 6.123450 3.320573 10.941010 6.138306 36 H 6.899151 8.925832 3.349427 7.712849 8.199219 37 H 6.919678 9.125066 4.072031 5.633691 8.124433 38 H 8.103980 10.335599 5.833619 3.490935 9.145934 39 H 6.619678 8.676773 4.888203 3.492331 7.480701 40 H 5.115281 7.205760 2.520765 5.645355 6.206788 41 H 4.181900 4.544954 4.920266 10.692400 4.576222 42 H 7.113279 6.226660 8.275346 14.906667 7.112559 43 H 6.704516 6.077654 7.445161 14.691762 6.963789 44 H 3.259600 3.955547 4.080065 10.965166 4.116279 45 H 2.520737 4.186082 2.760410 9.208940 3.749351 46 H 5.634852 6.959442 2.985554 9.629293 6.662827 47 H 6.634151 7.914827 3.468624 10.540049 7.738670 48 H 6.076904 6.932243 4.175803 11.318454 6.976684 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552342 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965566 2.518998 1.503243 2.479218 17 C 7.206971 4.782696 4.811619 3.912248 4.669265 18 C 6.669431 4.379728 4.263874 3.667461 4.342950 19 C 10.374504 8.959084 8.918730 8.913585 9.256457 20 C 7.386172 5.359549 5.275988 4.929740 5.473935 21 C 8.379428 6.405376 6.522836 6.142213 6.763185 22 C 9.258898 7.483835 7.588415 7.339771 7.878737 23 C 9.256730 7.670934 7.619981 7.537287 7.927644 24 C 8.367812 6.824719 6.587816 6.593383 6.867909 25 C 7.390172 5.626428 5.332662 5.231824 5.558180 26 C 3.299740 2.514497 1.523586 2.534748 2.994841 27 C 3.724036 3.582629 2.532698 3.619724 3.661316 28 C 4.385380 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081947 4.350881 5.121834 5.093091 30 C 4.351610 4.392888 3.848361 4.420315 4.634197 31 C 3.660611 3.108405 2.562015 3.123686 3.613626 32 H 3.130601 4.456956 5.211545 6.628246 7.627542 33 H 1.081162 2.855914 3.585494 4.860574 5.904334 34 H 4.397150 2.661772 1.921872 2.470082 3.062074 35 H 4.899175 2.735812 2.167487 1.093491 2.153882 36 H 8.125471 5.740523 5.870904 4.948537 5.668860 37 H 8.625209 6.561862 6.816849 6.309132 7.040315 38 H 10.098592 8.346856 8.551277 8.271040 8.857013 39 H 8.614935 7.279890 6.928022 7.069130 7.210632 40 H 6.837054 5.136329 4.614000 4.607217 4.787272 41 H 4.018560 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129949 5.434746 6.172660 6.057182 43 H 4.996914 5.073693 4.697673 5.095518 5.347369 44 H 2.718995 1.091202 2.188458 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732536 4.175758 46 H 6.068701 4.220178 2.783011 2.168404 1.092503 47 H 6.834471 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371105 0.000000 19 C 7.735074 6.607122 5.695957 0.000000 20 C 3.594643 2.534336 1.468775 4.227270 0.000000 21 C 4.719461 3.025721 2.501355 3.715882 1.402402 22 C 5.975354 4.403165 3.772238 2.451087 2.423365 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942212 3.762446 2.451167 2.423813 25 C 4.158057 3.762400 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749207 10.281018 6.755770 27 C 4.868254 7.229969 6.544739 10.512124 7.359889 28 C 6.122595 8.522756 7.897413 11.846387 8.739473 29 C 6.573671 8.983922 8.545614 12.897764 9.538756 30 C 5.869175 8.214647 7.958925 12.719564 9.088159 31 C 4.527892 6.852972 6.606902 11.479952 7.760435 32 H 6.768166 7.946684 7.060857 8.904241 7.157147 33 H 5.721263 7.616380 7.214067 11.287736 8.079088 34 H 2.423306 4.170789 3.155575 7.093350 3.768572 35 H 2.118879 4.261864 4.330362 9.796777 5.699573 36 H 3.489530 1.080632 2.215238 6.603775 2.939257 37 H 4.825944 2.737555 2.728299 4.581537 2.162646 38 H 6.862951 5.066131 4.646251 2.673963 3.406732 39 H 6.183334 5.881620 4.632053 2.674489 3.407301 40 H 3.779795 4.033584 2.685856 4.591070 2.151789 41 H 4.885018 7.125781 6.264779 9.746492 6.893091 42 H 7.638027 10.050816 9.622184 13.915195 10.609146 43 H 6.515046 8.776703 8.662097 13.614903 9.866105 44 H 3.376762 5.133200 5.001435 9.872528 6.121813 45 H 2.554185 3.920957 3.532051 8.118896 4.475636 46 H 2.763855 4.791715 4.182506 8.565523 5.078144 47 H 2.689338 4.480391 4.393028 9.430209 5.579031 48 H 3.434342 5.703695 5.399224 10.233802 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029982 9.070165 9.021934 7.912583 6.702583 27 C 8.693278 9.599862 9.351824 8.128864 7.044975 28 C 10.076037 10.982765 10.710326 9.465537 8.406246 29 C 10.839048 11.845426 11.699225 10.509089 9.368448 30 C 10.323064 11.429466 11.446182 10.350716 9.120960 31 C 8.969717 10.100028 10.178249 9.135207 7.873580 32 H 7.940326 8.389127 8.111464 7.339805 6.831427 33 H 9.098745 10.063327 10.119545 9.214537 8.156719 34 H 5.101024 5.995361 5.840105 4.722198 3.528031 35 H 6.800802 8.069985 8.397425 7.540832 6.166302 36 H 2.928282 4.248909 5.272151 5.287074 4.290801 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244102 9.036033 8.656748 7.381719 6.399156 42 H 11.916336 12.911662 12.736544 11.525830 10.407189 43 H 11.054660 12.213263 12.312934 11.263318 10.000923 44 H 7.088655 8.245742 8.555090 7.776951 6.541101 45 H 5.419301 6.517978 6.812287 6.091287 4.901657 46 H 6.433224 7.420221 7.299539 6.144492 4.914648 47 H 6.774053 7.930407 8.086459 7.124121 5.812671 48 H 7.825984 8.928254 8.927681 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616958 5.600295 6.417963 7.181074 7.194818 33 H 3.148144 3.671625 4.080227 4.070580 3.593787 34 H 3.193329 3.609409 4.993903 5.875524 5.631644 35 H 2.762262 4.039804 4.996902 5.053599 4.100530 36 H 7.294818 8.306224 9.593913 10.024531 9.210573 37 H 8.335464 9.139998 10.509795 11.159192 10.518753 38 H 10.049588 10.624856 12.009973 12.843257 12.381189 39 H 8.134050 8.165220 9.447492 10.583507 10.567199 40 H 5.881325 6.107102 7.445910 8.457174 8.301705 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438035 5.221048 47 H 4.004021 4.723061 5.635191 5.956283 5.402153 48 H 2.662843 3.187461 3.923779 4.232157 3.844606 31 32 33 34 35 31 C 0.000000 32 H 6.462112 0.000000 33 H 3.094452 4.161893 0.000000 34 H 4.431156 5.026039 4.972620 0.000000 35 H 2.829465 7.117590 4.766394 3.474561 0.000000 36 H 7.850881 8.751904 8.539386 5.213391 5.205143 37 H 9.141979 8.403538 9.278432 5.631087 6.814895 38 H 11.035685 9.149406 10.906135 7.020003 8.938928 39 H 9.429199 7.385958 9.487620 5.010154 8.078577 40 H 7.113745 6.459382 7.565840 2.740021 5.624276 41 H 3.368894 5.262465 4.235564 3.170676 4.520368 42 H 3.389605 7.960991 4.837555 6.929718 6.060491 43 H 2.135754 7.984218 4.096514 6.552613 4.572662 44 H 2.806491 5.154001 2.676845 3.641808 2.556950 45 H 4.104420 4.599067 3.786387 2.555048 3.024809 46 H 4.246073 7.405858 6.245116 2.639476 3.062180 47 H 4.424372 8.587223 6.821980 3.870945 2.512267 48 H 3.062521 7.870433 5.725281 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305437 0.000000 38 H 4.707931 2.456661 0.000000 39 H 6.301651 4.959094 4.305496 0.000000 40 H 4.763473 4.299951 4.958049 2.472599 0.000000 41 H 8.202800 8.801681 10.082795 7.316140 5.416143 42 H 11.087534 12.242320 13.914798 11.558726 9.475756 43 H 9.723460 11.167160 13.133761 11.532015 9.223399 44 H 6.023862 7.103717 9.055094 8.290320 6.096522 45 H 4.826097 5.525943 7.338683 6.660622 4.587106 46 H 5.803122 6.868268 8.444903 6.372315 4.036982 47 H 5.371095 6.958206 8.858571 7.544109 5.157638 48 H 6.700427 8.105729 9.917361 8.081582 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194356 6.082832 1.772391 0.000000 46 H 3.490519 6.393197 6.056325 4.762128 4.404015 47 H 4.891511 6.870246 5.982048 4.903853 4.822663 48 H 3.550620 5.129051 4.541981 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9591908791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000043 -0.000003 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2412 2234. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000095 0.000000575 0.000000258 2 9 0.000000305 0.000001064 0.000000649 3 9 -0.000000361 0.000000501 -0.000000029 4 8 -0.000000060 0.000000004 -0.000000290 5 7 0.000000647 -0.000000160 0.000000361 6 7 0.000000684 -0.000000489 0.000000354 7 7 0.000000908 -0.000000406 0.000000456 8 7 -0.000000126 -0.000000061 0.000000090 9 7 -0.000000425 -0.000002047 -0.000001105 10 6 0.000000787 -0.000000816 0.000000317 11 6 0.000000795 -0.000000018 0.000000667 12 6 0.000000532 0.000000094 0.000000337 13 6 0.000000108 0.000000449 0.000000221 14 6 -0.000000108 0.000000568 0.000000079 15 6 -0.000000539 0.000000783 -0.000000063 16 6 -0.000000209 0.000000430 -0.000000019 17 6 0.000000115 0.000000171 -0.000000099 18 6 -0.000000195 -0.000000205 0.000000063 19 6 -0.000000338 -0.000001767 -0.000000897 20 6 -0.000000248 -0.000000498 -0.000000366 21 6 -0.000000108 -0.000000687 -0.000000589 22 6 -0.000000170 -0.000001072 -0.000000540 23 6 -0.000000382 -0.000001288 -0.000000747 24 6 -0.000000484 -0.000001126 -0.000000894 25 6 -0.000000497 -0.000000714 -0.000000479 26 6 0.000000001 0.000000535 0.000000307 27 6 -0.000000009 0.000000376 -0.000000057 28 6 -0.000000225 0.000000662 0.000000106 29 6 -0.000000006 0.000000980 0.000000394 30 6 0.000000213 0.000001107 0.000000466 31 6 -0.000000002 0.000001021 0.000000402 32 1 0.000000904 -0.000001024 0.000000237 33 1 0.000000818 0.000000256 0.000000684 34 1 -0.000000227 -0.000000172 0.000000027 35 1 -0.000000038 0.000000926 0.000000316 36 1 0.000000037 0.000000139 -0.000000020 37 1 0.000000084 -0.000000555 -0.000000178 38 1 -0.000000038 -0.000001248 -0.000000507 39 1 -0.000000574 -0.000001317 -0.000000903 40 1 -0.000000479 -0.000000625 -0.000000580 41 1 -0.000000258 0.000000140 -0.000000116 42 1 -0.000000053 0.000001126 0.000000442 43 1 0.000000249 0.000001393 0.000000742 44 1 0.000000554 0.000000446 0.000000542 45 1 0.000000450 0.000000024 0.000000394 46 1 -0.000000669 0.000000542 -0.000000283 47 1 -0.000000702 0.000000975 -0.000000109 48 1 -0.000000570 0.000001007 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000600 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 0.000000049 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= -1.09D-11 DEPred=-1.30D-11 R= 8.41D-01 Trust test= 8.41D-01 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00185 0.00289 0.00323 0.00409 0.00613 Eigenvalues --- 0.00813 0.00963 0.01140 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02180 0.02191 0.02194 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02555 0.03245 0.04661 0.04691 Eigenvalues --- 0.04911 0.05159 0.05487 0.05554 0.05596 Eigenvalues --- 0.05806 0.05963 0.06747 0.06910 0.07362 Eigenvalues --- 0.07468 0.08560 0.08600 0.09851 0.12784 Eigenvalues --- 0.15108 0.15596 0.15775 0.15855 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16874 0.18401 Eigenvalues --- 0.19032 0.19359 0.20938 0.22023 0.22150 Eigenvalues --- 0.22393 0.22972 0.23276 0.23425 0.23976 Eigenvalues --- 0.24351 0.24577 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25265 0.25813 0.26162 0.27047 Eigenvalues --- 0.27821 0.29573 0.29833 0.30725 0.31518 Eigenvalues --- 0.33056 0.33722 0.34441 0.34507 0.34534 Eigenvalues --- 0.34600 0.34689 0.34800 0.35337 0.35419 Eigenvalues --- 0.35430 0.35465 0.35493 0.35498 0.35668 Eigenvalues --- 0.35831 0.35974 0.36092 0.36627 0.37101 Eigenvalues --- 0.40160 0.40318 0.41147 0.42230 0.42448 Eigenvalues --- 0.43009 0.44593 0.45511 0.46007 0.46718 Eigenvalues --- 0.46888 0.46968 0.47584 0.47777 0.48055 Eigenvalues --- 0.48310 0.49163 0.49372 0.51030 0.51648 Eigenvalues --- 0.52587 0.54035 0.54369 0.56559 0.59612 Eigenvalues --- 0.63469 0.67763 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.85061377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84935129D-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 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84685 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 -0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 -0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82493 0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92423 -0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13408 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0.00000 0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.609026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976626 6.695421 2 9 0 -1.994689 10.815159 2.800202 3 9 0 2.387073 9.360043 -0.035990 4 8 0 1.081033 8.426378 4.479689 5 7 0 1.111803 11.204131 5.090490 6 7 0 2.122537 10.931639 5.940627 7 7 0 2.691105 12.623256 4.552741 8 7 0 -0.489727 7.380864 6.490459 9 7 0 3.765538 4.212358 11.970363 10 6 0 3.042678 11.807421 5.578795 11 6 0 1.467797 12.209654 4.271998 12 6 0 -0.110349 10.433934 5.116217 13 6 0 -0.055248 9.193682 4.184281 14 6 0 -1.352904 8.342864 4.379060 15 6 0 -1.366162 7.118965 3.456168 16 6 0 -1.476039 7.894208 5.808495 17 6 0 -2.183965 7.277352 8.050532 18 6 0 -0.864696 7.031784 7.769192 19 6 0 2.980427 4.692422 11.260085 20 6 0 0.122871 6.437169 8.679379 21 6 0 -0.115385 6.360277 10.059254 22 6 0 0.815466 5.786632 10.908686 23 6 0 2.015174 5.282118 10.387268 24 6 0 2.268687 5.360143 9.011575 25 6 0 1.328051 5.933152 8.170867 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185421 9.289385 1.978349 28 6 0 1.299988 9.719849 0.665842 29 6 0 0.336208 10.505670 0.054437 30 6 0 -0.782281 10.869044 0.796883 31 6 0 -0.894950 10.438598 2.108466 32 1 0 4.000109 11.862385 6.079610 33 1 0 0.813059 12.606181 3.508456 34 1 0 0.897911 7.979763 5.329479 35 1 0 -2.211507 8.977340 4.142493 36 1 0 -2.733960 7.070000 8.957327 37 1 0 -1.029271 6.766954 10.479614 38 1 0 0.623746 5.734118 11.974932 39 1 0 3.197069 4.969507 8.608825 40 1 0 1.518901 5.987257 7.104934 41 1 0 1.958326 8.675352 2.423474 42 1 0 0.459789 10.823368 -0.974723 43 1 0 -1.569053 11.481935 0.371090 44 1 0 -0.941549 11.084406 4.839245 45 1 0 -0.251309 10.109638 6.148737 46 1 0 -0.485289 6.498879 3.638157 47 1 0 -2.260638 6.517200 3.635755 48 1 0 -1.365686 7.427313 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441393 3.879047 5.595335 2.844281 0.000000 6 N 5.931245 5.179516 6.185454 3.081461 1.348543 7 N 7.626795 5.319518 5.638923 4.495715 2.190271 8 N 2.553702 5.260921 7.401869 2.757459 4.375177 9 N 9.342805 12.683416 13.135880 9.004151 10.161685 10 C 7.211651 5.837827 6.159975 4.060485 2.081029 11 C 6.590651 4.012431 5.246342 3.808661 1.344522 12 C 4.083916 3.009983 5.825426 2.419677 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712546 3.806204 5.595031 2.957311 5.049743 16 C 1.734623 4.225019 7.157536 2.930452 4.262399 17 C 1.713046 6.333867 9.519655 4.973067 5.919757 18 C 2.540639 6.346785 8.770157 4.068364 5.337646 19 C 8.183165 11.567597 12.236832 7.970188 9.162860 20 C 3.979676 7.629914 9.467178 4.744726 6.048308 21 C 4.695248 8.721903 10.824732 6.068915 7.046809 22 C 6.069246 9.946385 11.620032 6.954911 7.955407 23 C 6.759228 10.210638 11.198754 6.757106 7.996385 24 C 6.292591 9.301330 9.893010 5.599135 7.132004 25 C 4.977814 7.982395 8.956428 4.461164 6.108903 26 C 5.260879 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143076 30 C 6.922490 2.342247 3.607710 4.796000 4.704774 31 C 5.602183 1.352672 4.066159 3.684594 3.674991 32 H 7.998999 6.912944 6.801776 4.784025 3.123134 33 H 6.771958 3.404825 5.057473 4.299518 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240280 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244510 10.599482 6.036818 6.843490 37 H 4.419105 8.734607 11.356647 6.573140 7.301739 38 H 6.765908 10.809665 12.669605 7.977220 8.806519 39 H 7.118195 9.739923 9.729631 5.785960 7.456377 40 H 4.922001 7.361024 7.944949 3.610119 5.607093 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112030 43 H 7.364211 2.554670 4.507669 5.765411 5.434786 44 H 4.146803 2.310691 6.149884 3.359350 2.072128 45 H 3.494275 3.840549 6.765634 2.719231 2.043495 46 H 4.204407 4.648734 5.471388 2.622364 5.176810 47 H 3.462209 4.386494 6.569984 3.940044 5.954572 48 H 4.608836 3.468012 4.877591 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442324 6.430795 0.000000 9 N 9.176378 11.265821 7.627323 0.000000 10 C 1.320824 1.357194 5.736151 9.952872 0.000000 11 C 2.201438 1.321502 5.663098 11.335836 2.085608 12 C 2.431695 3.599831 3.369526 10.035428 3.470162 13 C 3.293629 4.409104 2.965390 10.001753 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723955 15 C 5.734113 6.925397 3.169173 10.357327 6.776802 16 C 4.710965 6.426967 1.304380 8.888125 5.982040 17 C 6.029219 8.036140 2.305425 7.756020 7.344985 18 C 5.241763 7.365721 1.377540 6.858430 6.547681 19 C 8.243812 10.390875 6.482208 1.162479 9.105171 20 C 5.630248 7.867188 2.461140 5.389747 6.854087 21 C 6.547421 8.799032 3.730687 4.829851 7.727823 22 C 7.270567 9.521317 4.875021 3.508336 8.343747 23 C 7.190357 9.401643 5.085704 2.591206 8.170481 24 C 6.363462 8.533021 4.248316 3.508903 7.345096 25 C 5.530827 7.726981 2.867744 4.831009 6.645737 26 C 4.018067 4.363504 4.421553 11.335314 4.647515 27 C 4.390311 4.473173 5.177616 11.501023 4.770024 28 C 5.474339 5.047075 6.526875 12.814195 5.615340 29 C 6.166008 5.501314 7.202011 13.905228 6.287931 30 C 5.907622 5.408155 6.683547 13.778272 6.194962 31 C 4.902425 4.858704 5.358713 12.559587 5.424184 32 H 2.100209 2.150289 6.357000 9.658101 1.081901 33 H 3.230214 2.148926 6.155773 12.279140 3.145715 34 H 3.253734 5.037946 1.905805 8.155854 4.394673 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899152 8.925825 3.349426 7.712845 8.199218 37 H 6.919602 9.124982 4.072020 5.633692 8.124352 38 H 8.103915 10.335527 5.833613 3.490935 9.145863 39 H 6.619737 8.676848 4.888209 3.492330 7.480775 40 H 5.115360 7.205848 2.520776 5.645355 6.206876 41 H 4.181885 4.544963 4.920268 10.692401 4.576214 42 H 7.113264 6.226655 8.275346 14.906666 7.112544 43 H 6.704506 6.077645 7.445160 14.691758 6.963777 44 H 3.259602 3.955543 4.080058 10.965152 4.116279 45 H 2.520742 4.186082 2.760403 9.208925 3.749354 46 H 5.634846 6.959450 2.985556 9.629297 6.662826 47 H 6.634149 7.914831 3.468627 10.540056 7.738669 48 H 6.076896 6.932246 4.175803 11.318456 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965563 2.518998 1.503243 2.479218 17 C 7.206961 4.782687 4.811616 3.912248 4.669269 18 C 6.669425 4.379719 4.263871 3.667461 4.342954 19 C 10.374497 8.959071 8.918725 8.913584 9.256461 20 C 7.386164 5.359538 5.275983 4.929740 5.473939 21 C 8.379380 6.405335 6.522814 6.142207 6.763194 22 C 9.258854 7.483799 7.588396 7.339766 7.878746 23 C 9.256722 7.670921 7.619976 7.537286 7.927648 24 C 8.367844 6.824733 6.587827 6.593387 6.867906 25 C 7.390209 5.626448 5.332676 5.231829 5.558176 26 C 3.299747 2.514497 1.523586 2.534748 2.994842 27 C 3.724048 3.582629 2.532698 3.619725 3.661318 28 C 4.385390 4.722796 3.806959 4.766751 4.653910 29 C 4.687416 5.081946 4.350881 5.121835 5.093094 30 C 4.351610 4.392888 3.848361 4.420315 4.634200 31 C 3.660612 3.108405 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585505 4.860578 5.904345 34 H 4.397160 2.661770 1.921872 2.470083 3.062074 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125461 5.740515 5.870902 4.948538 5.668864 37 H 8.625128 6.561797 6.816813 6.309119 7.040327 38 H 10.098524 8.346804 8.551249 8.271032 8.857024 39 H 8.614998 7.279924 6.928046 7.069138 7.210626 40 H 6.837132 5.136379 4.614036 4.607227 4.787259 41 H 4.018575 3.823989 2.724626 3.859936 3.813269 42 H 5.519597 6.129948 5.434746 6.172661 6.057185 43 H 4.996910 5.073692 4.697673 5.095519 5.347371 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068711 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862980 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025725 2.501354 3.715883 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860725 6.240624 5.749205 10.281014 6.755767 27 C 4.868255 7.229969 6.544739 10.512123 7.359888 28 C 6.122596 8.522756 7.897413 11.846387 8.739473 29 C 6.573672 8.983921 8.545613 12.897763 9.538755 30 C 5.869174 8.214645 7.958923 12.719561 9.088155 31 C 4.527891 6.852969 6.606899 11.479948 7.760431 32 H 6.768170 7.946687 7.060858 8.904237 7.157146 33 H 5.721262 7.616366 7.214059 11.287729 8.079079 34 H 2.423307 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674489 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264780 9.746493 6.893092 42 H 7.638027 10.050815 9.622184 13.915194 10.609144 43 H 6.515045 8.776700 8.662094 13.614898 9.866101 44 H 3.376757 5.133188 5.001424 9.872514 6.121800 45 H 2.554184 3.920948 3.532040 8.118880 4.475622 46 H 2.763856 4.791719 4.182510 8.565527 5.078148 47 H 2.689340 4.480398 4.393034 9.430216 5.579038 48 H 3.434342 5.703698 5.399227 10.233805 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029962 9.070147 9.021931 7.912596 6.702598 27 C 8.693261 9.599847 9.351823 8.128879 7.044992 28 C 10.076021 10.982751 10.710326 9.465553 8.406263 29 C 10.839030 11.845409 11.699223 10.509103 9.368463 30 C 10.323044 11.429447 11.446178 10.350728 9.120974 31 C 8.969696 10.100009 10.178245 9.135219 7.873593 32 H 7.940280 8.389082 8.111461 7.339850 6.831475 33 H 9.098697 10.063283 10.119538 9.214567 8.156753 34 H 5.101006 5.995345 5.840102 4.722210 3.528047 35 H 6.800794 8.069978 8.397423 7.540836 6.166307 36 H 2.928291 4.248913 5.272147 5.287063 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036020 8.656748 7.381735 6.399175 42 H 11.916318 12.911647 12.736542 11.525845 10.407204 43 H 11.054639 12.213244 12.312930 11.263329 10.000936 44 H 7.088612 8.245703 8.555075 7.776962 6.541116 45 H 5.419255 6.517937 6.812272 6.091299 4.901676 46 H 6.433236 7.420232 7.299543 6.144488 4.914642 47 H 6.774073 7.930426 8.086465 7.124114 5.812661 48 H 7.825990 8.928260 8.927683 7.816094 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616948 5.600280 6.417944 7.181055 7.194803 33 H 3.148161 3.671651 4.080253 4.070599 3.593798 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294816 8.306224 9.593913 10.024530 9.210572 37 H 8.335430 9.139968 10.509765 11.159159 10.518718 38 H 10.049562 10.624833 12.009949 12.843231 12.381162 39 H 8.134075 8.165248 9.447521 10.583534 10.567224 40 H 5.881359 6.107138 7.445944 8.457206 8.301735 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321367 3.651460 4.732496 5.438040 5.221052 47 H 4.004022 4.723063 5.635193 5.956286 5.402155 48 H 2.662843 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462101 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026040 4.972632 0.000000 35 H 2.829464 7.117589 4.766392 3.474561 0.000000 36 H 7.850879 8.751908 8.539370 5.213390 5.205144 37 H 9.141943 8.403458 9.278351 5.631059 6.814879 38 H 11.035657 9.149334 10.906068 7.019981 8.938917 39 H 9.429223 7.386039 9.487680 5.010178 8.078585 40 H 7.113776 6.459475 7.565913 2.740064 5.624287 41 H 3.368894 5.262451 4.235592 3.170677 4.520368 42 H 3.389605 7.960970 4.837573 6.929719 6.060490 43 H 2.135754 7.984203 4.096517 6.552614 4.572661 44 H 2.806491 5.154002 2.676836 3.641806 2.556948 45 H 4.104421 4.599071 3.786383 2.555045 3.024812 46 H 4.246076 7.405855 6.245132 2.639476 3.062180 47 H 4.424373 8.587222 6.821987 3.870946 2.512267 48 H 3.062524 7.870426 5.725294 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301638 4.959095 4.305496 0.000000 40 H 4.763457 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801654 10.082773 7.316170 5.416182 42 H 11.087534 12.242288 13.914773 11.558754 9.475788 43 H 9.723458 11.167124 13.133732 11.532039 9.223427 44 H 6.023851 7.103650 9.055040 8.290349 6.096564 45 H 4.826089 5.525872 7.338627 6.660653 4.587154 46 H 5.803126 6.868283 8.444918 6.372306 4.036964 47 H 5.371103 6.958235 8.858598 7.544093 5.157612 48 H 6.700431 8.105737 9.917370 8.081578 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490522 6.393202 6.056329 4.762126 4.404014 47 H 4.891513 6.870248 5.982050 4.903851 4.822664 48 H 3.550620 5.129055 4.541985 4.412030 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593619783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000043 0.000004 -0.000010 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3459 3384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2303 237. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000039 0.000000570 0.000000291 2 9 0.000000326 0.000001060 0.000000636 3 9 -0.000000300 0.000000473 -0.000000060 4 8 -0.000000087 -0.000000036 -0.000000060 5 7 0.000000581 -0.000000107 0.000000460 6 7 0.000000664 -0.000000530 0.000000265 7 7 0.000000996 -0.000000445 0.000000561 8 7 -0.000000107 0.000000021 -0.000000233 9 7 -0.000000463 -0.000002039 -0.000001132 10 6 0.000000835 -0.000000656 0.000000307 11 6 0.000000809 -0.000000109 0.000000491 12 6 0.000000425 0.000000205 0.000000380 13 6 0.000000024 0.000000330 0.000000142 14 6 -0.000000173 0.000000558 0.000000087 15 6 -0.000000557 0.000000814 -0.000000094 16 6 -0.000000161 0.000000436 0.000000118 17 6 -0.000000167 0.000000195 0.000000041 18 6 -0.000000187 -0.000000069 -0.000000236 19 6 -0.000000434 -0.000001682 -0.000000986 20 6 -0.000000174 -0.000000553 -0.000000382 21 6 -0.000000100 -0.000000733 -0.000000258 22 6 -0.000000157 -0.000001136 -0.000000536 23 6 -0.000000281 -0.000001351 -0.000000723 24 6 -0.000000407 -0.000001128 -0.000000697 25 6 -0.000000370 -0.000000723 -0.000000623 26 6 0.000000024 0.000000559 0.000000198 27 6 -0.000000179 0.000000426 0.000000092 28 6 -0.000000197 0.000000649 0.000000125 29 6 -0.000000016 0.000000963 0.000000361 30 6 0.000000122 0.000001126 0.000000567 31 6 0.000000176 0.000000908 0.000000471 32 1 0.000000883 -0.000001035 0.000000253 33 1 0.000000831 0.000000241 0.000000697 34 1 -0.000000131 -0.000000117 -0.000000166 35 1 -0.000000013 0.000000876 0.000000345 36 1 -0.000000056 0.000000132 0.000000028 37 1 0.000000042 -0.000000594 -0.000000183 38 1 -0.000000075 -0.000001262 -0.000000549 39 1 -0.000000586 -0.000001281 -0.000000937 40 1 -0.000000462 -0.000000594 -0.000000569 41 1 -0.000000266 0.000000145 -0.000000123 42 1 -0.000000054 0.000001145 0.000000397 43 1 0.000000243 0.000001408 0.000000713 44 1 0.000000593 0.000000430 0.000000625 45 1 0.000000473 0.000000017 0.000000333 46 1 -0.000000683 0.000000539 -0.000000286 47 1 -0.000000670 0.000000985 -0.000000116 48 1 -0.000000572 0.000000971 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000026 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= -2.00D-11 DEPred=-1.61D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.37697131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 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D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000018 0.000004 NO Predicted change in Energy=-6.408053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976631 6.695425 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387067 9.360032 -0.035992 4 8 0 1.081031 8.426381 4.479690 5 7 0 1.111807 11.204131 5.090488 6 7 0 2.122536 10.931643 5.940633 7 7 0 2.691120 12.623243 4.552734 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765541 4.212359 11.970361 10 6 0 3.042683 11.807417 5.578798 11 6 0 1.467812 12.209644 4.271987 12 6 0 -0.110347 10.433939 5.116215 13 6 0 -0.055250 9.193686 4.184282 14 6 0 -1.352906 8.342870 4.379063 15 6 0 -1.366168 7.118969 3.456172 16 6 0 -1.476040 7.894215 5.808499 17 6 0 -2.183966 7.277354 8.050534 18 6 0 -0.864697 7.031787 7.769194 19 6 0 2.980429 4.692423 11.260084 20 6 0 0.122871 6.437170 8.679381 21 6 0 -0.115399 6.360246 10.059251 22 6 0 0.815453 5.786601 10.908682 23 6 0 2.015176 5.282119 10.387268 24 6 0 2.268703 5.360176 9.011579 25 6 0 1.328065 5.933184 8.170872 26 6 0 0.069020 9.646631 2.734898 27 6 0 1.185418 9.289381 1.978348 28 6 0 1.299983 9.719842 0.665839 29 6 0 0.336204 10.505663 0.054434 30 6 0 -0.782284 10.869041 0.796881 31 6 0 -0.894951 10.438598 2.108465 32 1 0 4.000111 11.862381 6.079618 33 1 0 0.813080 12.606167 3.508437 34 1 0 0.897909 7.979767 5.329481 35 1 0 -2.211509 8.977346 4.142498 36 1 0 -2.733962 7.070003 8.957329 37 1 0 -1.029298 6.766896 10.479610 38 1 0 0.623721 5.734061 11.974925 39 1 0 3.197096 4.969564 8.608831 40 1 0 1.518927 5.987313 7.104943 41 1 0 1.958321 8.675348 2.423473 42 1 0 0.459784 10.823359 -0.974727 43 1 0 -1.569055 11.481933 0.371087 44 1 0 -0.941546 11.084414 4.839242 45 1 0 -0.251309 10.109646 6.148735 46 1 0 -0.485295 6.498883 3.638160 47 1 0 -2.260644 6.517206 3.635762 48 1 0 -1.365693 7.427316 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879050 5.595337 2.844278 0.000000 6 N 5.931243 5.179519 6.185466 3.081464 1.348543 7 N 7.626800 5.319524 5.638918 4.495706 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375176 9 N 9.342806 12.683418 13.135877 9.004151 10.161685 10 C 7.211652 5.837832 6.159983 4.060483 2.081029 11 C 6.590657 4.012436 5.246332 3.808650 1.344522 12 C 4.083921 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437448 3.842884 15 C 3.712544 3.806203 5.595029 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919761 18 C 2.540639 6.346787 8.770156 4.068364 5.337649 19 C 8.183165 11.567599 12.236829 7.970188 9.162860 20 C 3.979676 7.629917 9.467177 4.744727 6.048311 21 C 4.695247 8.721916 10.824740 6.068926 7.046834 22 C 6.069245 9.946396 11.620038 6.954920 7.955429 23 C 6.759229 10.210640 11.198751 6.757106 7.996386 24 C 6.292593 9.301323 9.892998 5.599125 7.131983 25 C 4.977816 7.982388 8.956416 4.461152 6.108880 26 C 5.260880 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143079 30 C 6.922492 2.342247 3.607710 4.796000 4.704777 31 C 5.602186 1.352672 4.066159 3.684594 3.674994 32 H 7.998997 6.912949 6.801790 4.784025 3.123134 33 H 6.771968 3.404829 5.057451 4.299505 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240277 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447718 7.244513 10.599481 6.036819 6.843495 37 H 4.419104 8.734630 11.356663 6.573159 7.301782 38 H 6.765907 10.809682 12.669617 7.977234 8.806553 39 H 7.118197 9.739910 9.729611 5.785942 7.456339 40 H 4.922004 7.361007 7.944927 3.610091 5.607046 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112033 43 H 7.364213 2.554670 4.507669 5.765411 5.434790 44 H 4.146811 2.310692 6.149884 3.359350 2.072128 45 H 3.494278 3.840548 6.765634 2.719232 2.043495 46 H 4.204405 4.648733 5.471384 2.622365 5.176809 47 H 3.462204 4.386494 6.569982 3.940045 5.954572 48 H 4.608834 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442321 6.430790 0.000000 9 N 9.176375 11.265813 7.627323 0.000000 10 C 1.320824 1.357194 5.736146 9.952864 0.000000 11 C 2.201438 1.321502 5.663095 11.335832 2.085608 12 C 2.431695 3.599831 3.369528 10.035432 3.470162 13 C 3.293632 4.409101 2.965390 10.001754 4.286427 14 C 4.606402 5.891172 2.475586 10.044273 5.723955 15 C 5.734115 6.925393 3.169173 10.357327 6.776802 16 C 4.710963 6.426965 1.304380 8.888125 5.982037 17 C 6.029218 8.036144 2.305425 7.756022 7.344986 18 C 5.241762 7.365720 1.377540 6.858431 6.547679 19 C 8.243810 10.390868 6.482208 1.162479 9.105164 20 C 5.630247 7.867186 2.461140 5.389748 6.854084 21 C 6.547445 8.799057 3.730690 4.829850 7.727846 22 C 7.270587 9.521339 4.875024 3.508335 8.343767 23 C 7.190355 9.401638 5.085705 2.591206 8.170475 24 C 6.363436 8.532988 4.248314 3.508903 7.345063 25 C 5.530799 7.726948 2.867741 4.831009 6.645703 26 C 4.018074 4.363503 4.421553 11.335315 4.647519 27 C 4.390321 4.473169 5.177615 11.501022 4.770030 28 C 5.474349 5.047073 6.526874 12.814194 5.615348 29 C 6.166018 5.501316 7.202011 13.905227 6.287940 30 C 5.907629 5.408160 6.683547 13.778273 6.194970 31 C 4.902431 4.858707 5.358713 12.559588 5.424190 32 H 2.100209 2.150289 6.356995 9.658091 1.081901 33 H 3.230214 2.148926 6.155771 12.279137 3.145715 34 H 3.253734 5.037937 1.905805 8.155855 4.394669 35 H 5.082963 6.123449 3.320573 10.941009 6.138305 36 H 6.899151 8.925831 3.349426 7.712848 8.199219 37 H 6.919645 9.125030 4.072026 5.633691 8.124398 38 H 8.103949 10.335565 5.833616 3.490935 9.145899 39 H 6.619694 8.676793 4.888205 3.492330 7.480720 40 H 5.115306 7.205788 2.520770 5.645355 6.206816 41 H 4.181895 4.544955 4.920266 10.692399 4.576218 42 H 7.113274 6.226658 8.275346 14.906665 7.112554 43 H 6.704513 6.077651 7.445160 14.691759 6.963786 44 H 3.259600 3.955546 4.080062 10.965156 4.116279 45 H 2.520739 4.186082 2.760405 9.208930 3.749352 46 H 5.634849 6.959443 2.985556 9.629297 6.662825 47 H 6.634150 7.914828 3.468627 10.540055 7.738669 48 H 6.076901 6.932243 4.175804 11.318457 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782693 4.811618 3.912248 4.669266 18 C 6.669427 4.379724 4.263873 3.667461 4.342952 19 C 10.374494 8.959075 8.918726 8.913585 9.256461 20 C 7.386165 5.359543 5.275985 4.929740 5.473938 21 C 8.379406 6.405358 6.522826 6.142211 6.763190 22 C 9.258876 7.483818 7.588406 7.339769 7.878742 23 C 9.256720 7.670926 7.619977 7.537287 7.927647 24 C 8.367818 6.824721 6.587819 6.593384 6.867910 25 C 7.390181 5.626433 5.332666 5.231826 5.558180 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724039 3.582629 2.532698 3.619725 3.661317 28 C 4.385382 4.722797 3.806958 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420315 4.634198 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855913 3.585497 4.860575 5.904337 34 H 4.397151 2.661771 1.921872 2.470083 3.062075 35 H 4.899175 2.735812 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870904 4.948537 5.668861 37 H 8.625175 6.561835 6.816835 6.309127 7.040320 38 H 10.098560 8.346833 8.551265 8.271037 8.857019 39 H 8.614952 7.279900 6.928030 7.069133 7.210632 40 H 6.837080 5.136347 4.614013 4.607222 4.787269 41 H 4.018563 3.823989 2.724626 3.859936 3.813268 42 H 5.519593 6.129949 5.434746 6.172661 6.057183 43 H 4.996913 5.073693 4.697673 5.095519 5.347370 44 H 2.718993 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068703 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862976 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281015 6.755769 27 C 4.868255 7.229969 6.544739 10.512122 7.359888 28 C 6.122595 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214647 7.958924 12.719561 9.088157 31 C 4.527892 6.852971 6.606901 11.479949 7.760433 32 H 6.768166 7.946684 7.060854 8.904228 7.157141 33 H 5.721263 7.616376 7.214063 11.287726 8.079082 34 H 2.423306 4.170788 3.155574 7.093347 3.768570 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746491 6.893091 42 H 7.638027 10.050816 9.622184 13.915193 10.609145 43 H 6.515046 8.776703 8.662096 13.614899 9.866103 44 H 3.376760 5.133197 5.001431 9.872519 6.121807 45 H 2.554185 3.920954 3.532046 8.118886 4.475629 46 H 2.763856 4.791716 4.182508 8.565527 5.078147 47 H 2.689339 4.480393 4.393031 9.430214 5.579035 48 H 3.434342 5.703696 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029974 9.070156 9.021932 7.912587 6.702588 27 C 8.693270 9.599855 9.351822 8.128868 7.044981 28 C 10.076030 10.982759 10.710325 9.465542 8.406252 29 C 10.839040 11.845418 11.699223 10.509093 9.368453 30 C 10.323056 11.429457 11.446179 10.350720 9.120965 31 C 8.969708 10.100019 10.178246 9.135211 7.873584 32 H 7.940302 8.389101 8.111453 7.339812 6.831438 33 H 9.098723 10.063306 10.119537 9.214543 8.156728 34 H 5.101016 5.995354 5.840103 4.722201 3.528036 35 H 6.800798 8.069982 8.397424 7.540834 6.166304 36 H 2.928286 4.248911 5.272150 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244096 9.036027 8.656747 7.381724 6.399162 42 H 11.916328 12.911655 12.736542 11.525835 10.407194 43 H 11.054651 12.213255 12.312931 11.263321 10.000928 44 H 7.088637 8.245724 8.555081 7.776953 6.541105 45 H 5.419280 6.517959 6.812278 6.091289 4.901662 46 H 6.433230 7.420228 7.299543 6.144493 4.914648 47 H 6.774062 7.930417 8.086464 7.124121 5.812669 48 H 7.825987 8.928258 8.927684 7.816097 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616954 5.600290 6.417956 7.181068 7.194813 33 H 3.148149 3.671632 4.080234 4.070585 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053599 4.100530 36 H 7.294817 8.306224 9.593913 10.024531 9.210573 37 H 8.335450 9.139986 10.509783 11.159178 10.518738 38 H 10.049577 10.624846 12.009963 12.843246 12.381177 39 H 8.134058 8.165230 9.447502 10.583516 10.567207 40 H 5.881337 6.107115 7.445923 8.457186 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651457 4.732493 5.438037 5.221050 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462108 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026037 4.972622 0.000000 35 H 2.829465 7.117590 4.766394 3.474561 0.000000 36 H 7.850881 8.751905 8.539382 5.213391 5.205143 37 H 9.141964 8.403502 9.278399 5.631075 6.814888 38 H 11.035673 9.149370 10.906105 7.019993 8.938923 39 H 9.429207 7.385978 9.487637 5.010162 8.078580 40 H 7.113757 6.459411 7.565864 2.740037 5.624280 41 H 3.368894 5.262459 4.235571 3.170676 4.520368 42 H 3.389605 7.960983 4.837560 6.929719 6.060491 43 H 2.135754 7.984213 4.096515 6.552614 4.572662 44 H 2.806491 5.154002 2.676843 3.641807 2.556950 45 H 4.104421 4.599068 3.786386 2.555046 3.024810 46 H 4.246074 7.405855 6.245120 2.639477 3.062180 47 H 4.424373 8.587222 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725285 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305448 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763467 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801670 10.082785 7.316150 5.416157 42 H 11.087535 12.242307 13.914787 11.558736 9.475768 43 H 9.723460 11.167145 13.133749 11.532024 9.223410 44 H 6.023860 7.103690 9.055071 8.290328 6.096537 45 H 4.826095 5.525913 7.338658 6.660631 4.587123 46 H 5.803123 6.868275 8.444911 6.372315 4.036978 47 H 5.371097 6.958218 8.858584 7.544106 5.157630 48 H 6.700428 8.105733 9.917366 8.081583 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772391 0.000000 46 H 3.490520 6.393199 6.056326 4.762127 4.404014 47 H 4.891512 6.870247 5.982050 4.903853 4.822663 48 H 3.550620 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593865417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2714 2648. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000002 0.000000603 0.000000202 2 9 0.000000310 0.000001067 0.000000652 3 9 -0.000000350 0.000000496 -0.000000033 4 8 -0.000000130 0.000000006 -0.000000135 5 7 0.000000648 -0.000000149 0.000000357 6 7 0.000000667 -0.000000547 0.000000328 7 7 0.000000877 -0.000000445 0.000000493 8 7 -0.000000162 -0.000000003 -0.000000058 9 7 -0.000000384 -0.000002082 -0.000001061 10 6 0.000000827 -0.000000719 0.000000299 11 6 0.000000831 0.000000018 0.000000610 12 6 0.000000470 0.000000138 0.000000375 13 6 0.000000067 0.000000340 0.000000190 14 6 -0.000000116 0.000000620 0.000000144 15 6 -0.000000550 0.000000779 -0.000000078 16 6 -0.000000228 0.000000407 -0.000000029 17 6 0.000000012 0.000000160 -0.000000025 18 6 -0.000000172 -0.000000175 -0.000000018 19 6 -0.000000594 -0.000001598 -0.000001134 20 6 -0.000000220 -0.000000511 -0.000000360 21 6 -0.000000078 -0.000000716 -0.000000400 22 6 -0.000000039 -0.000001136 -0.000000588 23 6 -0.000000275 -0.000001353 -0.000000690 24 6 -0.000000492 -0.000001150 -0.000000679 25 6 -0.000000384 -0.000000768 -0.000000519 26 6 0.000000012 0.000000559 0.000000254 27 6 -0.000000094 0.000000405 0.000000011 28 6 -0.000000165 0.000000631 0.000000100 29 6 -0.000000024 0.000000986 0.000000374 30 6 0.000000160 0.000001121 0.000000506 31 6 0.000000100 0.000000948 0.000000445 32 1 0.000000900 -0.000001034 0.000000249 33 1 0.000000834 0.000000235 0.000000708 34 1 -0.000000172 -0.000000123 -0.000000122 35 1 -0.000000012 0.000000891 0.000000323 36 1 -0.000000004 0.000000133 0.000000036 37 1 0.000000052 -0.000000538 -0.000000184 38 1 -0.000000061 -0.000001228 -0.000000546 39 1 -0.000000614 -0.000001301 -0.000000928 40 1 -0.000000488 -0.000000616 -0.000000596 41 1 -0.000000259 0.000000147 -0.000000124 42 1 -0.000000049 0.000001135 0.000000417 43 1 0.000000246 0.000001398 0.000000732 44 1 0.000000577 0.000000435 0.000000567 45 1 0.000000460 0.000000024 0.000000367 46 1 -0.000000680 0.000000537 -0.000000288 47 1 -0.000000684 0.000000981 -0.000000111 48 1 -0.000000570 0.000000990 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000040 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= -1.27D-11 DEPred=-6.41D-12 R= 1.99D+00 Trust test= 1.99D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.63055706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.670090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976627 6.695420 2 9 0 -1.994689 10.815156 2.800201 3 9 0 2.387079 9.360051 -0.035987 4 8 0 1.081034 8.426378 4.479689 5 7 0 1.111798 11.204132 5.090492 6 7 0 2.122536 10.931640 5.940625 7 7 0 2.691095 12.623265 4.552745 8 7 0 -0.489727 7.380860 6.490457 9 7 0 3.765536 4.212354 11.970362 10 6 0 3.042673 11.807426 5.578795 11 6 0 1.467787 12.209660 4.272003 12 6 0 -0.110351 10.433931 5.116218 13 6 0 -0.055248 9.193681 4.184281 14 6 0 -1.352903 8.342861 4.379058 15 6 0 -1.366158 7.118961 3.456166 16 6 0 -1.476039 7.894205 5.808493 17 6 0 -2.183964 7.277354 8.050532 18 6 0 -0.864696 7.031784 7.769191 19 6 0 2.980425 4.692419 11.260084 20 6 0 0.122872 6.437168 8.679378 21 6 0 -0.115375 6.360297 10.059255 22 6 0 0.815476 5.786651 10.908688 23 6 0 2.015173 5.282116 10.387267 24 6 0 2.268677 5.360121 9.011572 25 6 0 1.328042 5.933131 8.170863 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185425 9.289387 1.978351 28 6 0 1.299992 9.719854 0.665844 29 6 0 0.336211 10.505673 0.054439 30 6 0 -0.782280 10.869045 0.796884 31 6 0 -0.894949 10.438597 2.108467 32 1 0 4.000105 11.862391 6.079607 33 1 0 0.813046 12.606189 3.508465 34 1 0 0.897912 7.979761 5.329479 35 1 0 -2.211506 8.977335 4.142490 36 1 0 -2.733958 7.070004 8.957327 37 1 0 -1.029253 6.766991 10.479617 38 1 0 0.623763 5.734153 11.974936 39 1 0 3.197051 4.969468 8.608819 40 1 0 1.518884 5.987220 7.104928 41 1 0 1.958329 8.675356 2.423476 42 1 0 0.459793 10.823373 -0.974721 43 1 0 -1.569052 11.481935 0.371091 44 1 0 -0.941553 11.084402 4.839247 45 1 0 -0.251310 10.109634 6.148738 46 1 0 -0.485285 6.498877 3.638156 47 1 0 -2.260633 6.517195 3.635752 48 1 0 -1.365680 7.427309 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441388 3.879046 5.595333 2.844283 0.000000 6 N 5.931242 5.179515 6.185447 3.081460 1.348543 7 N 7.626790 5.319515 5.638923 4.495720 2.190271 8 N 2.553702 5.260921 7.401870 2.757459 4.375179 9 N 9.342804 12.683415 13.135879 9.004150 10.161687 10 C 7.211648 5.837825 6.159969 4.060487 2.081029 11 C 6.590644 4.012429 5.246346 3.808666 1.344522 12 C 4.083911 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712550 3.806205 5.595033 2.957310 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333864 9.519655 4.973066 5.919752 18 C 2.540638 6.346783 8.770157 4.068363 5.337644 19 C 8.183164 11.567596 12.236832 7.970187 9.162861 20 C 3.979676 7.629913 9.467178 4.744725 6.048307 21 C 4.695248 8.721895 10.824727 6.068908 7.046794 22 C 6.069246 9.946378 11.620026 6.954905 7.955395 23 C 6.759228 10.210637 11.198754 6.757105 7.996386 24 C 6.292590 9.301334 9.893016 5.599141 7.132019 25 C 4.977813 7.982400 8.956434 4.461172 6.108920 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654735 28 C 7.588177 4.075548 1.343050 4.033168 4.670761 29 C 7.835390 3.614981 2.350891 4.945814 5.143074 30 C 6.922489 2.342247 3.607710 4.796000 4.704772 31 C 5.602182 1.352672 4.066159 3.684594 3.674990 32 H 7.998997 6.912942 6.801768 4.784026 3.123134 33 H 6.771950 3.404822 5.057483 4.299526 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240282 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447720 7.244507 10.599483 6.036817 6.843484 37 H 4.419106 8.734594 11.356637 6.573128 7.301711 38 H 6.765909 10.809655 12.669597 7.977211 8.806499 39 H 7.118193 9.739932 9.729642 5.785972 7.456403 40 H 4.921999 7.361035 7.944962 3.610136 5.607124 41 H 6.555294 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112028 43 H 7.364209 2.554670 4.507669 5.765411 5.434784 44 H 4.146795 2.310692 6.149884 3.359350 2.072127 45 H 3.494270 3.840550 6.765633 2.719231 2.043496 46 H 4.204410 4.648735 5.471391 2.622363 5.176811 47 H 3.462214 4.386494 6.569986 3.940043 5.954572 48 H 4.608840 3.468013 4.877593 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430798 0.000000 9 N 9.176381 11.265828 7.627322 0.000000 10 C 1.320824 1.357194 5.736154 9.952878 0.000000 11 C 2.201438 1.321502 5.663100 11.335840 2.085608 12 C 2.431695 3.599831 3.369525 10.035427 3.470162 13 C 3.293628 4.409105 2.965390 10.001752 4.286426 14 C 4.606402 5.891175 2.475585 10.044271 5.723956 15 C 5.734112 6.925399 3.169171 10.357325 6.776802 16 C 4.710966 6.426967 1.304380 8.888124 5.982041 17 C 6.029216 8.036135 2.305425 7.756019 7.344983 18 C 5.241763 7.365720 1.377540 6.858430 6.547681 19 C 8.243815 10.390881 6.482207 1.162479 9.105177 20 C 5.630249 7.867189 2.461140 5.389747 6.854089 21 C 6.547407 8.799016 3.730685 4.829850 7.727808 22 C 7.270554 9.521304 4.875020 3.508335 8.343734 23 C 7.190360 9.401648 5.085704 2.591206 8.170486 24 C 6.363481 8.533043 4.248317 3.508902 7.345119 25 C 5.530847 7.727003 2.867746 4.831008 6.645760 26 C 4.018064 4.363505 4.421553 11.335313 4.647512 27 C 4.390306 4.473175 5.177617 11.501023 4.770020 28 C 5.474333 5.047075 6.526875 12.814195 5.615334 29 C 6.166003 5.501312 7.202011 13.905228 6.287925 30 C 5.907617 5.408153 6.683547 13.778272 6.194957 31 C 4.902422 4.858702 5.358713 12.559586 5.424181 32 H 2.100209 2.150289 6.357004 9.658109 1.081901 33 H 3.230214 2.148926 6.155774 12.279143 3.145715 34 H 3.253735 5.037950 1.905805 8.155853 4.394676 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899149 8.925819 3.349426 7.712844 8.199215 37 H 6.919575 9.124951 4.072017 5.633692 8.124323 38 H 8.103894 10.335504 5.833611 3.490935 9.145841 39 H 6.619769 8.676885 4.888211 3.492329 7.480813 40 H 5.115397 7.205887 2.520779 5.645355 6.206917 41 H 4.181880 4.544966 4.920268 10.692400 4.576210 42 H 7.113258 6.226653 8.275346 14.906665 7.112538 43 H 6.704503 6.077641 7.445160 14.691757 6.963773 44 H 3.259603 3.955542 4.080056 10.965150 4.116279 45 H 2.520744 4.186081 2.760402 9.208923 3.749354 46 H 5.634845 6.959453 2.985554 9.629294 6.662827 47 H 6.634148 7.914832 3.468626 10.540053 7.738670 48 H 6.076894 6.932247 4.175802 11.318454 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379861 1.552341 0.000000 14 C 4.787472 2.541637 1.563887 0.000000 15 C 5.883201 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206955 4.782682 4.811615 3.912248 4.669272 18 C 6.669423 4.379716 4.263869 3.667461 4.342954 19 C 10.374500 8.959070 8.918724 8.913583 9.256459 20 C 7.386164 5.359535 5.275982 4.929739 5.473939 21 C 8.379364 6.405321 6.522806 6.142204 6.763196 22 C 9.258841 7.483787 7.588389 7.339764 7.878747 23 C 9.256725 7.670920 7.619975 7.537286 7.927646 24 C 8.367863 6.824742 6.587833 6.593388 6.867902 25 C 7.390227 5.626458 5.332683 5.231830 5.558172 26 C 3.299749 2.514497 1.523586 2.534748 2.994843 27 C 3.724052 3.582628 2.532698 3.619726 3.661319 28 C 4.385393 4.722796 3.806959 4.766751 4.653911 29 C 4.687418 5.081946 4.350881 5.121835 5.093096 30 C 4.351609 4.392888 3.848361 4.420316 4.634201 31 C 3.660612 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585509 4.860580 5.904349 34 H 4.397165 2.661771 1.921872 2.470083 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125454 5.740509 5.870900 4.948538 5.668867 37 H 8.625099 6.561774 6.816800 6.309115 7.040331 38 H 10.098502 8.346787 8.551239 8.271029 8.857027 39 H 8.615028 7.279940 6.928056 7.069140 7.210620 40 H 6.837166 5.136401 4.614050 4.607231 4.787251 41 H 4.018581 3.823988 2.724626 3.859937 3.813270 42 H 5.519597 6.129948 5.434746 6.172662 6.057187 43 H 4.996908 5.073692 4.697673 5.095519 5.347373 44 H 2.718987 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068715 4.220177 2.783011 2.168403 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862983 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227268 0.000000 21 C 4.719455 3.025727 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158061 3.762393 2.485251 3.716587 1.401812 26 C 3.860724 6.240623 5.749204 10.281014 6.755766 27 C 4.868256 7.229968 6.544738 10.512122 7.359888 28 C 6.122596 8.522756 7.897413 11.846387 8.739472 29 C 6.573672 8.983921 8.545612 12.897762 9.538754 30 C 5.869174 8.214644 7.958922 12.719560 9.088155 31 C 4.527891 6.852967 6.606897 11.479947 7.760430 32 H 6.768171 7.946686 7.060860 8.904245 7.157149 33 H 5.721261 7.616359 7.214056 11.287731 8.079078 34 H 2.423307 4.170787 3.155573 7.093345 3.768568 35 H 2.118879 4.261864 4.330361 9.796774 5.699572 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825933 2.737569 2.728297 4.581538 2.162645 38 H 6.862945 5.066138 4.646251 2.673963 3.406732 39 H 6.183339 5.881611 4.632052 2.674488 3.407301 40 H 3.779801 4.033571 2.685854 4.591070 2.151789 41 H 4.885021 7.125782 6.264780 9.746492 6.893091 42 H 7.638027 10.050815 9.622183 13.915194 10.609144 43 H 6.515045 8.776698 8.662093 13.614897 9.866100 44 H 3.376754 5.133181 5.001419 9.872512 6.121796 45 H 2.554183 3.920941 3.532036 8.118879 4.475619 46 H 2.763856 4.791722 4.182510 8.565524 5.078147 47 H 2.689340 4.480402 4.393036 9.430214 5.579038 48 H 3.434342 5.703701 5.399227 10.233802 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029955 9.070141 9.021930 7.912601 6.702605 27 C 8.693254 9.599841 9.351823 8.128885 7.044999 28 C 10.076014 10.982745 10.710326 9.465558 8.406270 29 C 10.839024 11.845404 11.699223 10.509109 9.368469 30 C 10.323037 11.429441 11.446177 10.350733 9.120980 31 C 8.969688 10.100002 10.178244 9.135224 7.873599 32 H 7.940265 8.389070 8.111468 7.339876 6.831501 33 H 9.098681 10.063270 10.119540 9.214584 8.156769 34 H 5.101000 5.995340 5.840101 4.722215 3.528055 35 H 6.800791 8.069976 8.397422 7.540838 6.166309 36 H 2.928294 4.248916 5.272146 5.287060 4.290787 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244082 9.036014 8.656748 7.381742 6.399181 42 H 11.916312 12.911641 12.736542 11.525850 10.407210 43 H 11.054632 12.213238 12.312929 11.263334 10.000941 44 H 7.088598 8.245691 8.555073 7.776970 6.541125 45 H 5.419239 6.517925 6.812269 6.091308 4.901686 46 H 6.433238 7.420234 7.299541 6.144482 4.914636 47 H 6.774079 7.930431 8.086464 7.124108 5.812654 48 H 7.825992 8.928261 8.927682 7.816090 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616944 5.600275 6.417936 7.181048 7.194797 33 H 3.148167 3.671660 4.080262 4.070606 3.593801 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024530 9.210570 37 H 8.335418 9.139957 10.509754 11.159148 10.518705 38 H 10.049552 10.624824 12.009940 12.843222 12.381152 39 H 8.134085 8.165259 9.447532 10.583544 10.567233 40 H 5.881372 6.107152 7.445957 8.457218 8.301747 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651462 4.732499 5.438043 5.221054 47 H 4.004023 4.723065 5.635195 5.956287 5.402156 48 H 2.662844 3.187463 3.923782 4.232162 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462097 0.000000 33 H 3.094462 4.161893 0.000000 34 H 4.431156 5.026043 4.972638 0.000000 35 H 2.829463 7.117589 4.766391 3.474561 0.000000 36 H 7.850877 8.751906 8.539361 5.213389 5.205144 37 H 9.141930 8.403429 9.278322 5.631048 6.814875 38 H 11.035647 9.149311 10.906046 7.019973 8.938914 39 H 9.429233 7.386081 9.487708 5.010188 8.078588 40 H 7.113788 6.459518 7.565944 2.740082 5.624290 41 H 3.368894 5.262446 4.235602 3.170677 4.520368 42 H 3.389605 7.960961 4.837579 6.929719 6.060490 43 H 2.135754 7.984198 4.096517 6.552614 4.572660 44 H 2.806492 5.154002 2.676833 3.641806 2.556948 45 H 4.104422 4.599072 3.786381 2.555045 3.024814 46 H 4.246077 7.405855 6.245138 2.639474 3.062180 47 H 4.424374 8.587222 6.821990 3.870945 2.512267 48 H 3.062525 7.870424 5.725299 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707946 2.456664 0.000000 39 H 6.301633 4.959095 4.305496 0.000000 40 H 4.763452 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801643 10.082765 7.316182 5.416197 42 H 11.087534 12.242277 13.914764 11.558764 9.475800 43 H 9.723456 11.167112 13.133722 11.532048 9.223438 44 H 6.023844 7.103626 9.055023 8.290364 6.096583 45 H 4.826082 5.525846 7.338609 6.660669 4.587176 46 H 5.803128 6.868287 8.444921 6.372298 4.036953 47 H 5.371108 6.958246 8.858605 7.544082 5.157597 48 H 6.700434 8.105739 9.917371 8.081572 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490524 6.393205 6.056330 4.762125 4.404013 47 H 4.891514 6.870250 5.982051 4.903850 4.822664 48 H 3.550620 5.129057 4.541987 4.412030 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594005475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000034 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 820. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2841 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 820. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3103 757. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000018 0.000000600 0.000000238 2 9 0.000000346 0.000001059 0.000000619 3 9 -0.000000289 0.000000465 -0.000000064 4 8 -0.000000103 -0.000000010 -0.000000004 5 7 0.000000621 -0.000000079 0.000000521 6 7 0.000000603 -0.000000542 0.000000151 7 7 0.000001040 -0.000000386 0.000000556 8 7 -0.000000119 0.000000009 -0.000000149 9 7 -0.000000449 -0.000002041 -0.000001119 10 6 0.000000847 -0.000000660 0.000000373 11 6 0.000000757 -0.000000226 0.000000464 12 6 0.000000441 0.000000241 0.000000396 13 6 0.000000002 0.000000324 0.000000126 14 6 -0.000000194 0.000000589 0.000000112 15 6 -0.000000556 0.000000823 -0.000000104 16 6 -0.000000190 0.000000423 0.000000151 17 6 -0.000000104 0.000000162 0.000000042 18 6 -0.000000128 -0.000000063 -0.000000291 19 6 -0.000000345 -0.000001740 -0.000000908 20 6 -0.000000208 -0.000000543 -0.000000413 21 6 -0.000000106 -0.000000730 -0.000000249 22 6 -0.000000245 -0.000001098 -0.000000501 23 6 -0.000000302 -0.000001333 -0.000000776 24 6 -0.000000398 -0.000001122 -0.000000777 25 6 -0.000000377 -0.000000721 -0.000000624 26 6 0.000000029 0.000000555 0.000000197 27 6 -0.000000199 0.000000431 0.000000106 28 6 -0.000000177 0.000000644 0.000000126 29 6 -0.000000031 0.000000966 0.000000353 30 6 0.000000095 0.000001135 0.000000588 31 6 0.000000178 0.000000910 0.000000484 32 1 0.000000902 -0.000001033 0.000000258 33 1 0.000000834 0.000000245 0.000000688 34 1 -0.000000117 -0.000000122 -0.000000200 35 1 -0.000000006 0.000000855 0.000000343 36 1 -0.000000065 0.000000136 0.000000030 37 1 0.000000040 -0.000000602 -0.000000190 38 1 -0.000000083 -0.000001271 -0.000000538 39 1 -0.000000575 -0.000001272 -0.000000937 40 1 -0.000000459 -0.000000580 -0.000000557 41 1 -0.000000260 0.000000139 -0.000000131 42 1 -0.000000054 0.000001146 0.000000390 43 1 0.000000251 0.000001406 0.000000709 44 1 0.000000588 0.000000418 0.000000639 45 1 0.000000473 0.000000014 0.000000309 46 1 -0.000000681 0.000000530 -0.000000287 47 1 -0.000000670 0.000000984 -0.000000115 48 1 -0.000000574 0.000000966 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000597 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 0.000000038 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= 4.09D-12 DEPred=-1.67D-11 R=-2.45D-01 Trust test=-2.45D-01 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.38484567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 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-0.00332 D11 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D12 -3.10851 -0.00000 0.00000 0.00000 0.00000 -3.10851 D13 0.04391 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56072 -0.00000 0.00000 -0.00001 -0.00001 -1.56073 D15 2.57690 -0.00000 0.00000 -0.00001 -0.00001 2.57689 D16 0.53678 -0.00000 0.00000 -0.00001 -0.00001 0.53677 D17 1.54089 -0.00000 0.00000 -0.00002 -0.00002 1.54087 D18 -0.60468 -0.00000 0.00000 -0.00002 -0.00002 -0.60470 D19 -2.64480 -0.00000 0.00000 -0.00002 -0.00002 -2.64482 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13490 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 0.00255 0.00000 0.00000 0.00000 0.00000 0.00255 D25 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D26 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.539553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976629 6.695424 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387067 9.360033 -0.035992 4 8 0 1.081030 8.426381 4.479690 5 7 0 1.111807 11.204130 5.090489 6 7 0 2.122534 10.931641 5.940635 7 7 0 2.691122 12.623240 4.552736 8 7 0 -0.489728 7.380869 6.490461 9 7 0 3.765542 4.212363 11.970361 10 6 0 3.042683 11.807414 5.578801 11 6 0 1.467813 12.209642 4.271988 12 6 0 -0.110348 10.433939 5.116215 13 6 0 -0.055250 9.193685 4.184282 14 6 0 -1.352907 8.342869 4.379063 15 6 0 -1.366168 7.118969 3.456171 16 6 0 -1.476041 7.894214 5.808499 17 6 0 -2.183967 7.277353 8.050533 18 6 0 -0.864697 7.031786 7.769193 19 6 0 2.980430 4.692427 11.260084 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115397 6.360250 10.059251 22 6 0 0.815455 5.786605 10.908682 23 6 0 2.015177 5.282121 10.387267 24 6 0 2.268702 5.360174 9.011579 25 6 0 1.328064 5.933182 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289381 1.978348 28 6 0 1.299983 9.719843 0.665840 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782283 10.869043 0.796881 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000110 11.862378 6.079622 33 1 0 0.813082 12.606165 3.508437 34 1 0 0.897909 7.979766 5.329480 35 1 0 -2.211509 8.977345 4.142497 36 1 0 -2.733963 7.070001 8.957328 37 1 0 -1.029295 6.766902 10.479609 38 1 0 0.623724 5.734068 11.974925 39 1 0 3.197094 4.969561 8.608830 40 1 0 1.518924 5.987308 7.104941 41 1 0 1.958321 8.675348 2.423473 42 1 0 0.459785 10.823361 -0.974726 43 1 0 -1.569054 11.481935 0.371088 44 1 0 -0.941546 11.084413 4.839243 45 1 0 -0.251310 10.109644 6.148735 46 1 0 -0.485296 6.498883 3.638159 47 1 0 -2.260644 6.517205 3.635761 48 1 0 -1.365694 7.427316 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879050 5.595337 2.844277 0.000000 6 N 5.931243 5.179520 6.185467 3.081464 1.348543 7 N 7.626800 5.319525 5.638918 4.495705 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683417 13.135875 9.004149 10.161681 10 C 7.211651 5.837833 6.159984 4.060482 2.081029 11 C 6.590658 4.012437 5.246331 3.808649 1.344522 12 C 4.083921 3.009983 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712544 3.806204 5.595029 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919761 18 C 2.540639 6.346787 8.770156 4.068364 5.337647 19 C 8.183165 11.567598 12.236828 7.970187 9.162856 20 C 3.979676 7.629916 9.467176 4.744726 6.048308 21 C 4.695247 8.721914 10.824738 6.068924 7.046829 22 C 6.069245 9.946395 11.620036 6.954918 7.955424 23 C 6.759229 10.210639 11.198751 6.757105 7.996382 24 C 6.292592 9.301323 9.892999 5.599125 7.131982 25 C 4.977816 7.982388 8.956416 4.461153 6.108880 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945814 5.143079 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674994 32 H 7.998996 6.912950 6.801792 4.784024 3.123134 33 H 6.771969 3.404830 5.057448 4.299503 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286120 6.225201 3.355306 4.111166 36 H 2.447718 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734628 11.356661 6.573156 7.301776 38 H 6.765907 10.809680 12.669615 7.977232 8.806546 39 H 7.118196 9.739910 9.729612 5.785943 7.456340 40 H 4.922004 7.361009 7.944928 3.610093 5.607049 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364214 2.554670 4.507669 5.765411 5.434790 44 H 4.146811 2.310692 6.149884 3.359350 2.072128 45 H 3.494278 3.840548 6.765634 2.719231 2.043495 46 H 4.204404 4.648733 5.471384 2.622365 5.176809 47 H 3.462204 4.386494 6.569982 3.940045 5.954571 48 H 4.608834 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430788 0.000000 9 N 9.176370 11.265807 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952858 0.000000 11 C 2.201438 1.321502 5.663094 11.335827 2.085608 12 C 2.431695 3.599831 3.369527 10.035429 3.470162 13 C 3.293632 4.409100 2.965390 10.001753 4.286427 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169173 10.357328 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029216 8.036143 2.305425 7.756021 7.344984 18 C 5.241760 7.365718 1.377540 6.858431 6.547676 19 C 8.243805 10.390862 6.482208 1.162479 9.105158 20 C 5.630244 7.867183 2.461140 5.389748 6.854080 21 C 6.547438 8.799051 3.730690 4.829850 7.727839 22 C 7.270580 9.521332 4.875024 3.508335 8.343759 23 C 7.190351 9.401633 5.085705 2.591206 8.170470 24 C 6.363435 8.532986 4.248315 3.508902 7.345061 25 C 5.530798 7.726947 2.867742 4.831009 6.645702 26 C 4.018075 4.363503 4.421553 11.335313 4.647520 27 C 4.390322 4.473169 5.177615 11.501021 4.770030 28 C 5.474351 5.047073 6.526874 12.814192 5.615349 29 C 6.166019 5.501316 7.202010 13.905226 6.287941 30 C 5.907630 5.408160 6.683547 13.778271 6.194971 31 C 4.902432 4.858707 5.358713 12.559586 5.424191 32 H 2.100209 2.150289 6.356993 9.658083 1.081901 33 H 3.230214 2.148926 6.155770 12.279132 3.145715 34 H 3.253734 5.037936 1.905804 8.155854 4.394668 35 H 5.082963 6.123450 3.320573 10.941008 6.138305 36 H 6.899149 8.925830 3.349426 7.712848 8.199217 37 H 6.919637 9.125023 4.072025 5.633691 8.124389 38 H 8.103940 10.335556 5.833616 3.490935 9.145890 39 H 6.619694 8.676792 4.888206 3.492330 7.480720 40 H 5.115309 7.205789 2.520771 5.645355 6.206818 41 H 4.181896 4.544955 4.920265 10.692397 4.576219 42 H 7.113275 6.226658 8.275346 14.906663 7.112555 43 H 6.704514 6.077652 7.445160 14.691757 6.963787 44 H 3.259600 3.955547 4.080061 10.965154 4.116279 45 H 2.520738 4.186082 2.760404 9.208928 3.749351 46 H 5.634849 6.959442 2.985557 9.629298 6.662824 47 H 6.634150 7.914827 3.468627 10.540056 7.738668 48 H 6.076901 6.932243 4.175804 11.318458 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206967 4.782693 4.811618 3.912248 4.669266 18 C 6.669426 4.379723 4.263872 3.667461 4.342953 19 C 10.374489 8.959073 8.918725 8.913584 9.256461 20 C 7.386163 5.359542 5.275984 4.929740 5.473938 21 C 8.379401 6.405354 6.522824 6.142210 6.763190 22 C 9.258870 7.483815 7.588405 7.339769 7.878743 23 C 9.256716 7.670924 7.619976 7.537287 7.927648 24 C 8.367816 6.824721 6.587819 6.593385 6.867910 25 C 7.390181 5.626434 5.332667 5.231826 5.558181 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724038 3.582629 2.532698 3.619725 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653908 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420316 4.634199 31 C 3.660612 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585497 4.860575 5.904336 34 H 4.397150 2.661771 1.921872 2.470083 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870903 4.948537 5.668861 37 H 8.625169 6.561831 6.816832 6.309126 7.040321 38 H 10.098554 8.346828 8.551262 8.271036 8.857020 39 H 8.614952 7.279901 6.928030 7.069134 7.210632 40 H 6.837081 5.136349 4.614015 4.607222 4.787269 41 H 4.018562 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996913 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068702 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281014 6.755768 27 C 4.868255 7.229969 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983922 8.545613 12.897761 9.538755 30 C 5.869175 8.214647 7.958924 12.719560 9.088156 31 C 4.527892 6.852971 6.606900 11.479948 7.760433 32 H 6.768165 7.946682 7.060851 8.904220 7.157136 33 H 5.721263 7.616376 7.214062 11.287722 8.079080 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125780 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915192 10.609144 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376761 5.133197 5.001430 9.872517 6.121806 45 H 2.554184 3.920953 3.532045 8.118884 4.475627 46 H 2.763856 4.791717 4.182508 8.565528 5.078148 47 H 2.689339 4.480393 4.393031 9.430216 5.579036 48 H 3.434342 5.703696 5.399226 10.233806 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070155 9.021931 7.912587 6.702589 27 C 8.693269 9.599853 9.351821 8.128869 7.044981 28 C 10.076028 10.982757 10.710324 9.465542 8.406253 29 C 10.839039 11.845417 11.699222 10.509094 9.368453 30 C 10.323054 11.429456 11.446178 10.350720 9.120965 31 C 8.969706 10.100017 10.178245 9.135211 7.873585 32 H 7.940294 8.389092 8.111446 7.339809 6.831436 33 H 9.098719 10.063301 10.119534 9.214542 8.156727 34 H 5.101015 5.995352 5.840102 4.722201 3.528036 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036025 8.656746 7.381724 6.399162 42 H 11.916327 12.911653 12.736541 11.525835 10.407195 43 H 11.054649 12.213253 12.312930 11.263321 10.000928 44 H 7.088634 8.245721 8.555080 7.776953 6.541105 45 H 5.419277 6.517956 6.812276 6.091289 4.901662 46 H 6.433231 7.420229 7.299544 6.144493 4.914648 47 H 6.774064 7.930419 8.086465 7.124122 5.812669 48 H 7.825988 8.928259 8.927684 7.816098 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600291 6.417957 7.181069 7.194814 33 H 3.148148 3.671630 4.080232 4.070584 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294817 8.306223 9.593913 10.024531 9.210573 37 H 8.335448 9.139984 10.509780 11.159176 10.518736 38 H 10.049574 10.624844 12.009960 12.843243 12.381175 39 H 8.134059 8.165230 9.447503 10.583517 10.567208 40 H 5.881339 6.107117 7.445924 8.457188 8.301718 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732493 5.438037 5.221050 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462109 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026036 4.972621 0.000000 35 H 2.829465 7.117590 4.766395 3.474561 0.000000 36 H 7.850881 8.751903 8.539383 5.213390 5.205143 37 H 9.141962 8.403493 9.278394 5.631073 6.814887 38 H 11.035670 9.149359 10.906099 7.019991 8.938922 39 H 9.429208 7.385977 9.487637 5.010162 8.078581 40 H 7.113759 6.459413 7.565866 2.740039 5.624281 41 H 3.368894 5.262460 4.235569 3.170676 4.520368 42 H 3.389605 7.960985 4.837558 6.929719 6.060491 43 H 2.135754 7.984215 4.096515 6.552614 4.572663 44 H 2.806491 5.154002 2.676844 3.641807 2.556951 45 H 4.104420 4.599068 3.786386 2.555046 3.024810 46 H 4.246074 7.405855 6.245119 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725284 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202800 8.801668 10.082783 7.316151 5.416159 42 H 11.087535 12.242305 13.914785 11.558737 9.475770 43 H 9.723461 11.167143 13.133746 11.532024 9.223411 44 H 6.023860 7.103685 9.055067 8.290329 6.096539 45 H 4.826095 5.525908 7.338654 6.660632 4.587125 46 H 5.803123 6.868276 8.444912 6.372315 4.036977 47 H 5.371097 6.958220 8.858586 7.544105 5.157629 48 H 6.700428 8.105733 9.917366 8.081583 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772391 0.000000 46 H 3.490519 6.393199 6.056327 4.762127 4.404014 47 H 4.891511 6.870247 5.982050 4.903853 4.822663 48 H 3.550619 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594950862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000031 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2361 1274. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3187 450. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000038 0.000000588 0.000000218 2 9 0.000000283 0.000001074 0.000000671 3 9 -0.000000383 0.000000510 -0.000000010 4 8 -0.000000121 -0.000000002 -0.000000179 5 7 0.000000550 -0.000000121 0.000000227 6 7 0.000000818 -0.000000611 0.000000519 7 7 0.000000713 -0.000000561 0.000000507 8 7 -0.000000107 -0.000000039 -0.000000033 9 7 -0.000000468 -0.000002033 -0.000001137 10 6 0.000000824 -0.000000657 0.000000206 11 6 0.000001018 0.000000210 0.000000594 12 6 0.000000411 0.000000052 0.000000363 13 6 0.000000117 0.000000309 0.000000231 14 6 -0.000000093 0.000000617 0.000000145 15 6 -0.000000546 0.000000765 -0.000000079 16 6 -0.000000310 0.000000467 -0.000000117 17 6 0.000000046 0.000000165 -0.000000045 18 6 -0.000000232 -0.000000214 0.000000135 19 6 -0.000000199 -0.000001840 -0.000000779 20 6 -0.000000220 -0.000000505 -0.000000331 21 6 -0.000000084 -0.000000692 -0.000000539 22 6 -0.000000259 -0.000001030 -0.000000529 23 6 -0.000000436 -0.000001259 -0.000000803 24 6 -0.000000471 -0.000001127 -0.000000947 25 6 -0.000000479 -0.000000729 -0.000000497 26 6 0.000000011 0.000000558 0.000000276 27 6 -0.000000045 0.000000395 -0.000000036 28 6 -0.000000164 0.000000632 0.000000084 29 6 -0.000000021 0.000000982 0.000000394 30 6 0.000000196 0.000001115 0.000000462 31 6 0.000000066 0.000000976 0.000000420 32 1 0.000000872 -0.000001047 0.000000247 33 1 0.000000833 0.000000207 0.000000734 34 1 -0.000000195 -0.000000111 -0.000000111 35 1 -0.000000021 0.000000906 0.000000319 36 1 0.000000025 0.000000137 0.000000010 37 1 0.000000083 -0.000000543 -0.000000179 38 1 -0.000000027 -0.000001246 -0.000000497 39 1 -0.000000565 -0.000001336 -0.000000906 40 1 -0.000000480 -0.000000629 -0.000000589 41 1 -0.000000260 0.000000149 -0.000000115 42 1 -0.000000050 0.000001130 0.000000430 43 1 0.000000243 0.000001395 0.000000740 44 1 0.000000569 0.000000456 0.000000546 45 1 0.000000456 0.000000021 0.000000413 46 1 -0.000000677 0.000000539 -0.000000286 47 1 -0.000000688 0.000000982 -0.000000108 48 1 -0.000000569 0.000000997 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000602 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 0.000000061 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 3.37D-11 DEPred=-1.54D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-6.92348920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89868 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.898197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976631 6.695421 2 9 0 -1.994690 10.815152 2.800200 3 9 0 2.387084 9.360057 -0.035984 4 8 0 1.081036 8.426378 4.479690 5 7 0 1.111794 11.204134 5.090491 6 7 0 2.122535 10.931643 5.940620 7 7 0 2.691082 12.623277 4.552746 8 7 0 -0.489726 7.380857 6.490456 9 7 0 3.765532 4.212344 11.970361 10 6 0 3.042667 11.807436 5.578790 11 6 0 1.467776 12.209668 4.272006 12 6 0 -0.110352 10.433929 5.116219 13 6 0 -0.055246 9.193680 4.184281 14 6 0 -1.352900 8.342858 4.379057 15 6 0 -1.366152 7.118957 3.456165 16 6 0 -1.476037 7.894203 5.808493 17 6 0 -2.183962 7.277359 8.050533 18 6 0 -0.864695 7.031784 7.769191 19 6 0 2.980422 4.692411 11.260083 20 6 0 0.122872 6.437167 8.679378 21 6 0 -0.115367 6.360314 10.059258 22 6 0 0.815483 5.786666 10.908690 23 6 0 2.015171 5.282111 10.387267 24 6 0 2.268667 5.360098 9.011568 25 6 0 1.328033 5.933111 8.170860 26 6 0 0.069025 9.646631 2.734900 27 6 0 1.185428 9.289390 1.978352 28 6 0 1.299996 9.719858 0.665846 29 6 0 0.336214 10.505676 0.054440 30 6 0 -0.782278 10.869044 0.796884 31 6 0 -0.894948 10.438595 2.108467 32 1 0 4.000101 11.862402 6.079600 33 1 0 0.813030 12.606198 3.508471 34 1 0 0.897914 7.979760 5.329479 35 1 0 -2.211505 8.977330 4.142487 36 1 0 -2.733956 7.070011 8.957329 37 1 0 -1.029237 6.767024 10.479621 38 1 0 0.623777 5.734181 11.974940 39 1 0 3.197034 4.969430 8.608814 40 1 0 1.518869 5.987187 7.104924 41 1 0 1.958334 8.675360 2.423478 42 1 0 0.459796 10.823376 -0.974719 43 1 0 -1.569051 11.481933 0.371091 44 1 0 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6.333861 9.519656 4.973065 5.919748 18 C 2.540638 6.346781 8.770158 4.068363 5.337644 19 C 8.183164 11.567597 12.236833 7.970188 9.162869 20 C 3.979675 7.629912 9.467179 4.744725 6.048310 21 C 4.695249 8.721889 10.824722 6.068902 7.046784 22 C 6.069246 9.946374 11.620023 6.954900 7.955388 23 C 6.759227 10.210637 11.198755 6.757106 7.996392 24 C 6.292589 9.301339 9.893022 5.599148 7.132037 25 C 4.977812 7.982405 8.956441 4.461179 6.108938 26 C 5.260876 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654734 28 C 7.588176 4.075548 1.343050 4.033168 4.670759 29 C 7.835389 3.614981 2.350891 4.945814 5.143071 30 C 6.922487 2.342247 3.607710 4.796000 4.704770 31 C 5.602179 1.352672 4.066159 3.684594 3.674988 32 H 7.998995 6.912938 6.801758 4.784027 3.123134 33 H 6.771939 3.404818 5.057493 4.299533 2.134907 34 H 4.096820 4.775338 5.736815 0.977314 3.240285 35 H 2.843563 2.286117 6.225200 3.355306 4.111165 36 H 2.447720 7.244504 10.599483 6.036816 6.843479 37 H 4.419107 8.734583 11.356628 6.573118 7.301690 38 H 6.765910 10.809648 12.669590 7.977204 8.806486 39 H 7.118192 9.739941 9.729653 5.785983 7.456431 40 H 4.921997 7.361045 7.944974 3.610152 5.607155 41 H 6.555294 4.510767 2.588742 2.249367 3.771510 42 H 8.869087 4.502731 2.595567 5.990168 6.112025 43 H 7.364206 2.554670 4.507669 5.765411 5.434781 44 H 4.146785 2.310692 6.149885 3.359350 2.072127 45 H 3.494264 3.840552 6.765632 2.719230 2.043496 46 H 4.204414 4.648736 5.471394 2.622362 5.176812 47 H 3.462221 4.386495 6.569987 3.940043 5.954573 48 H 4.608843 3.468015 4.877594 3.358147 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442332 6.430803 0.000000 9 N 9.176393 11.265844 7.627322 0.000000 10 C 1.320824 1.357194 5.736161 9.952895 0.000000 11 C 2.201439 1.321502 5.663105 11.335852 2.085608 12 C 2.431696 3.599830 3.369526 10.035430 3.470162 13 C 3.293627 4.409107 2.965390 10.001754 4.286426 14 C 4.606403 5.891176 2.475585 10.044271 5.723956 15 C 5.734111 6.925401 3.169169 10.357321 6.776803 16 C 4.710968 6.426968 1.304380 8.888124 5.982043 17 C 6.029216 8.036131 2.305425 7.756019 7.344982 18 C 5.241767 7.365722 1.377540 6.858430 6.547685 19 C 8.243826 10.390896 6.482207 1.162479 9.105193 20 C 5.630254 7.867195 2.461140 5.389747 6.854096 21 C 6.547399 8.799008 3.730683 4.829851 7.727801 22 C 7.270550 9.521300 4.875019 3.508336 8.343731 23 C 7.190369 9.401660 5.085703 2.591206 8.170499 24 C 6.363505 8.533071 4.248318 3.508902 7.345148 25 C 5.530871 7.727029 2.867747 4.831009 6.645787 26 C 4.018060 4.363504 4.421554 11.335315 4.647509 27 C 4.390300 4.473176 5.177617 11.501025 4.770016 28 C 5.474326 5.047074 6.526876 12.814196 5.615328 29 C 6.165996 5.501308 7.202012 13.905229 6.287918 30 C 5.907612 5.408148 6.683547 13.778273 6.194951 31 C 4.902418 4.858698 5.358713 12.559587 5.424176 32 H 2.100209 2.150289 6.357012 9.658130 1.081901 33 H 3.230214 2.148926 6.155777 12.279154 3.145715 34 H 3.253737 5.037957 1.905806 8.155855 4.394681 35 H 5.082964 6.123446 3.320573 10.941008 6.138305 36 H 6.899148 8.925814 3.349426 7.712843 8.199213 37 H 6.919556 9.124929 4.072014 5.633693 8.124303 38 H 8.103882 10.335490 5.833609 3.490935 9.145829 39 H 6.619803 8.676926 4.888212 3.492329 7.480855 40 H 5.115434 7.205927 2.520782 5.645356 6.206959 41 H 4.181874 4.544970 4.920269 10.692402 4.576207 42 H 7.113251 6.226648 8.275347 14.906667 7.112530 43 H 6.704498 6.077635 7.445160 14.691758 6.963766 44 H 3.259604 3.955541 4.080055 10.965152 4.116279 45 H 2.520745 4.186081 2.760403 9.208925 3.749355 46 H 5.634844 6.959457 2.985551 9.629289 6.662828 47 H 6.634149 7.914834 3.468624 10.540049 7.738671 48 H 6.076892 6.932248 4.175800 11.318450 6.976677 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379864 1.552341 0.000000 14 C 4.787473 2.541636 1.563887 0.000000 15 C 5.883203 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965560 2.518997 1.503243 2.479219 17 C 7.206950 4.782676 4.811613 3.912248 4.669274 18 C 6.669423 4.379713 4.263869 3.667461 4.342954 19 C 10.374511 8.959073 8.918726 8.913583 9.256455 20 C 7.386167 5.359534 5.275982 4.929739 5.473937 21 C 8.379354 6.405311 6.522800 6.142202 6.763197 22 C 9.258835 7.483779 7.588385 7.339762 7.878747 23 C 9.256733 7.670921 7.619975 7.537285 7.927643 24 C 8.367884 6.824752 6.587838 6.593388 6.867896 25 C 7.390248 5.626469 5.332689 5.231831 5.558166 26 C 3.299751 2.514497 1.523586 2.534748 2.994844 27 C 3.724056 3.582628 2.532698 3.619726 3.661321 28 C 4.385396 4.722796 3.806959 4.766752 4.653913 29 C 4.687418 5.081946 4.350881 5.121835 5.093098 30 C 4.351607 4.392888 3.848361 4.420316 4.634203 31 C 3.660610 3.108406 2.562015 3.123687 3.613630 32 H 3.130600 4.456956 5.211540 6.628247 7.627539 33 H 1.081162 2.855912 3.585513 4.860580 5.904352 34 H 4.397171 2.661771 1.921872 2.470082 3.062071 35 H 4.899172 2.735814 2.167488 1.093491 2.153882 36 H 8.125446 5.740503 5.870898 4.948538 5.668870 37 H 8.625076 6.561755 6.816789 6.309112 7.040334 38 H 10.098488 8.346774 8.551232 8.271027 8.857028 39 H 8.615062 7.279957 6.928066 7.069141 7.210612 40 H 6.837200 5.136421 4.614063 4.607233 4.787242 41 H 4.018587 3.823988 2.724626 3.859938 3.813271 42 H 5.519597 6.129948 5.434746 6.172662 6.057189 43 H 4.996905 5.073693 4.697673 5.095518 5.347374 44 H 2.718986 1.091202 2.188456 2.810163 4.221127 45 H 3.299626 1.091391 2.176350 2.732538 4.175758 46 H 6.068719 4.220177 2.783011 2.168403 1.092503 47 H 6.834479 4.707049 3.511151 2.170146 1.092913 48 H 5.862985 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719454 3.025728 2.501353 3.715883 1.402402 22 C 5.975349 4.403169 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428728 2.798541 24 C 5.541136 4.942204 3.762445 2.451167 2.423812 25 C 4.158061 3.762391 2.485251 3.716588 1.401812 26 C 3.860724 6.240621 5.749204 10.281015 6.755766 27 C 4.868256 7.229968 6.544739 10.512124 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983920 8.545612 12.897764 9.538754 30 C 5.869174 8.214642 7.958921 12.719561 9.088154 31 C 4.527890 6.852965 6.606897 11.479948 7.760430 32 H 6.768175 7.946687 7.060866 8.904264 7.157159 33 H 5.721260 7.616351 7.214054 11.287740 8.079080 34 H 2.423307 4.170786 3.155573 7.093347 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825930 2.737572 2.728296 4.581539 2.162645 38 H 6.862944 5.066139 4.646251 2.673963 3.406732 39 H 6.183340 5.881609 4.632052 2.674488 3.407301 40 H 3.779802 4.033569 2.685853 4.591071 2.151789 41 H 4.885021 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050814 9.622183 13.915195 10.609144 43 H 6.515044 8.776696 8.662092 13.614899 9.866099 44 H 3.376750 5.133172 5.001414 9.872513 6.121793 45 H 2.554182 3.920935 3.532033 8.118880 4.475617 46 H 2.763856 4.791724 4.182509 8.565520 5.078145 47 H 2.689341 4.480406 4.393036 9.430210 5.579037 48 H 3.434343 5.703703 5.399227 10.233799 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029950 9.070136 9.021931 7.912607 6.702611 27 C 8.693250 9.599837 9.351824 8.128891 7.045005 28 C 10.076010 10.982741 10.710327 9.465564 8.406276 29 C 10.839019 11.845400 11.699223 10.509114 9.368475 30 C 10.323032 11.429437 11.446178 10.350738 9.120985 31 C 8.969683 10.099998 10.178244 9.135229 7.873605 32 H 7.940260 8.389069 8.111484 7.339909 6.831531 33 H 9.098669 10.063263 10.119546 9.214603 8.156787 34 H 5.100995 5.995336 5.840102 4.722221 3.528062 35 H 6.800790 8.069975 8.397423 7.540839 6.166310 36 H 2.928297 4.248917 5.272145 5.287057 4.290784 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393704 2.142599 1.084234 41 H 8.244077 9.036011 8.656749 7.381748 6.399188 42 H 11.916307 12.911637 12.736543 11.525855 10.407216 43 H 11.054626 12.213233 12.312929 11.263339 10.000946 44 H 7.088586 8.245682 8.555073 7.776978 6.541133 45 H 5.419227 6.517915 6.812270 6.091317 4.901696 46 H 6.433238 7.420233 7.299536 6.144474 4.914628 47 H 6.774083 7.930433 8.086461 7.124099 5.812645 48 H 7.825992 8.928260 8.927678 7.816085 6.534617 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616940 5.600269 6.417928 7.181039 7.194789 33 H 3.148173 3.671670 4.080271 4.070612 3.593802 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100528 36 H 7.294813 8.306223 9.593912 10.024528 9.210568 37 H 8.335407 9.139948 10.509745 11.159138 10.518695 38 H 10.049545 10.624817 12.009934 12.843215 12.381145 39 H 8.134096 8.165270 9.447543 10.583554 10.567243 40 H 5.881384 6.107165 7.445969 8.457229 8.301757 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991346 4.929890 4.986182 4.051229 45 H 3.459953 4.486550 5.711443 6.135349 5.431480 46 H 3.321370 3.651464 4.732502 5.438045 5.221056 47 H 4.004024 4.723066 5.635196 5.956289 5.402157 48 H 2.662845 3.187463 3.923784 4.232163 3.844613 31 32 33 34 35 31 C 0.000000 32 H 6.462092 0.000000 33 H 3.094463 4.161893 0.000000 34 H 4.431156 5.026048 4.972645 0.000000 35 H 2.829462 7.117590 4.766389 3.474561 0.000000 36 H 7.850875 8.751906 8.539351 5.213388 5.205144 37 H 9.141920 8.403410 9.278299 5.631039 6.814872 38 H 11.035640 9.149300 10.906031 7.019966 8.938913 39 H 9.429242 7.386129 9.487739 5.010197 8.078591 40 H 7.113799 6.459563 7.565975 2.740098 5.624293 41 H 3.368894 5.262441 4.235613 3.170677 4.520368 42 H 3.389605 7.960951 4.837585 6.929719 6.060489 43 H 2.135754 7.984190 4.096516 6.552614 4.572659 44 H 2.806493 5.154003 2.676830 3.641806 2.556946 45 H 4.104423 4.599073 3.786380 2.555044 3.024816 46 H 4.246079 7.405855 6.245144 2.639472 3.062180 47 H 4.424374 8.587223 6.821992 3.870944 2.512267 48 H 3.062526 7.870422 5.725303 3.736989 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305480 0.000000 38 H 4.707949 2.456664 0.000000 39 H 6.301630 4.959095 4.305496 0.000000 40 H 4.763447 4.299950 4.958050 2.472601 0.000000 41 H 8.202801 8.801634 10.082758 7.316193 5.416211 42 H 11.087533 12.242267 13.914757 11.558774 9.475810 43 H 9.723454 11.167101 13.133715 11.532057 9.223448 44 H 6.023834 7.103605 9.055009 8.290379 6.096600 45 H 4.826076 5.525825 7.338595 6.660685 4.587196 46 H 5.803131 6.868290 8.444921 6.372287 4.036941 47 H 5.371113 6.958254 8.858610 7.544069 5.157582 48 H 6.700437 8.105741 9.917371 8.081565 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986162 4.529483 0.000000 45 H 4.562590 7.194355 6.082834 1.772392 0.000000 46 H 3.490527 6.393208 6.056333 4.762124 4.404012 47 H 4.891516 6.870251 5.982052 4.903848 4.822665 48 H 3.550620 5.129058 4.541989 4.412030 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592911224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000038 0.000010 -0.000017 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2194. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2635 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2194. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2450 1406. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 0.000000610 0.000000237 2 9 0.000000367 0.000001055 0.000000606 3 9 -0.000000262 0.000000452 -0.000000083 4 8 -0.000000107 -0.000000005 0.000000032 5 7 0.000000650 -0.000000123 0.000000632 6 7 0.000000488 -0.000000469 -0.000000013 7 7 0.000001205 -0.000000300 0.000000564 8 7 -0.000000159 0.000000039 -0.000000189 9 7 -0.000000444 -0.000002042 -0.000001114 10 6 0.000000852 -0.000000696 0.000000438 11 6 0.000000626 -0.000000392 0.000000483 12 6 0.000000493 0.000000316 0.000000406 13 6 -0.000000038 0.000000358 0.000000092 14 6 -0.000000220 0.000000595 0.000000108 15 6 -0.000000555 0.000000832 -0.000000103 16 6 -0.000000099 0.000000355 0.000000252 17 6 -0.000000153 0.000000155 0.000000069 18 6 -0.000000073 -0.000000009 -0.000000465 19 6 -0.000000466 -0.000001666 -0.000001017 20 6 -0.000000190 -0.000000560 -0.000000412 21 6 -0.000000096 -0.000000749 -0.000000193 22 6 -0.000000154 -0.000001152 -0.000000503 23 6 -0.000000283 -0.000001340 -0.000000775 24 6 -0.000000389 -0.000001134 -0.000000664 25 6 -0.000000350 -0.000000727 -0.000000631 26 6 0.000000022 0.000000560 0.000000175 27 6 -0.000000251 0.000000442 0.000000154 28 6 -0.000000174 0.000000643 0.000000135 29 6 -0.000000037 0.000000968 0.000000340 30 6 0.000000068 0.000001137 0.000000624 31 6 0.000000220 0.000000875 0.000000509 32 1 0.000000923 -0.000001024 0.000000260 33 1 0.000000819 0.000000271 0.000000654 34 1 -0.000000093 -0.000000137 -0.000000210 35 1 -0.000000000 0.000000841 0.000000347 36 1 -0.000000092 0.000000137 0.000000052 37 1 0.000000022 -0.000000609 -0.000000186 38 1 -0.000000089 -0.000001276 -0.000000558 39 1 -0.000000589 -0.000001251 -0.000000933 40 1 -0.000000456 -0.000000568 -0.000000548 41 1 -0.000000258 0.000000134 -0.000000137 42 1 -0.000000053 0.000001149 0.000000377 43 1 0.000000253 0.000001409 0.000000702 44 1 0.000000596 0.000000404 0.000000659 45 1 0.000000480 0.000000019 0.000000261 46 1 -0.000000688 0.000000530 -0.000000288 47 1 -0.000000668 0.000000982 -0.000000117 48 1 -0.000000576 0.000000962 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000064 Search for a local minimum. Step number 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= 7.28D-12 DEPred=-2.90D-11 R=-2.51D-01 Trust test=-2.51D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-8.23723928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971158D-03 Quartic linear search produced a step of -0.57611. Iteration 1 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 -0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 -0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 -0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 -0.00000 0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 -0.00000 0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 -0.00000 0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 -0.00000 0.00000 2.49728 R13 2.46492 -0.00000 -0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 -0.00000 0.00000 2.04450 R17 2.04310 0.00000 -0.00000 0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 0.00000 2.93350 R19 2.06207 -0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 -0.00000 0.00000 -0.00000 2.06243 R21 2.95532 0.00000 -0.00000 0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 0.00000 2.84072 R25 2.06640 -0.00000 -0.00000 0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 0.00000 2.77558 R32 2.69990 -0.00000 -0.00000 0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 -0.00000 0.00000 2.64904 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 -0.00000 0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 -0.00000 0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 -0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 -0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 -0.00000 0.00000 1.78796 A7 1.78469 -0.00000 -0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 0.00000 1.95976 A9 2.01000 -0.00000 -0.00000 0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 -0.00000 0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 -0.00000 0.00000 -0.00000 1.96621 A16 1.89868 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 -0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 0.00000 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0.00000 3.13779 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12675 -0.00000 -0.00000 0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 -0.00000 0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 -0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 -0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 -0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 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 0.000023 0.000004 NO Predicted change in Energy=-2.729440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976632 6.695423 2 9 0 -1.994690 10.815158 2.800200 3 9 0 2.387075 9.360044 -0.035988 4 8 0 1.081033 8.426380 4.479690 5 7 0 1.111801 11.204132 5.090491 6 7 0 2.122533 10.931643 5.940631 7 7 0 2.691105 12.623255 4.552741 8 7 0 -0.489727 7.380863 6.490459 9 7 0 3.765538 4.212355 11.970360 10 6 0 3.042675 11.807423 5.578799 11 6 0 1.467798 12.209652 4.271995 12 6 0 -0.110350 10.433935 5.116217 13 6 0 -0.055249 9.193683 4.184281 14 6 0 -1.352904 8.342864 4.379060 15 6 0 -1.366161 7.118964 3.456168 16 6 0 -1.476039 7.894209 5.808496 17 6 0 -2.183964 7.277358 8.050534 18 6 0 -0.864696 7.031786 7.769193 19 6 0 2.980427 4.692420 11.260083 20 6 0 0.122872 6.437169 8.679379 21 6 0 -0.115384 6.360277 10.059253 22 6 0 0.815467 5.786631 10.908685 23 6 0 2.015175 5.282116 10.387267 24 6 0 2.268687 5.360142 9.011574 25 6 0 1.328051 5.933152 8.170866 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185422 9.289385 1.978350 28 6 0 1.299988 9.719850 0.665842 29 6 0 0.336209 10.505669 0.054437 30 6 0 -0.782281 10.869043 0.796882 31 6 0 -0.894950 10.438597 2.108465 32 1 0 4.000104 11.862389 6.079616 33 1 0 0.813062 12.606177 3.508451 34 1 0 0.897911 7.979764 5.329480 35 1 0 -2.211508 8.977338 4.142493 36 1 0 -2.733959 7.070009 8.957330 37 1 0 -1.029270 6.766953 10.479614 38 1 0 0.623747 5.734116 11.974931 39 1 0 3.197068 4.969505 8.608823 40 1 0 1.518901 5.987257 7.104934 41 1 0 1.958326 8.675353 2.423475 42 1 0 0.459790 10.823367 -0.974723 43 1 0 -1.569053 11.481933 0.371089 44 1 0 -0.941551 11.084406 4.839245 45 1 0 -0.251311 10.109639 6.148736 46 1 0 -0.485288 6.498879 3.638159 47 1 0 -2.260636 6.517198 3.635756 48 1 0 -1.365685 7.427311 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916351 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441388 3.879048 5.595335 2.844280 0.000000 6 N 5.931239 5.179517 6.185457 3.081463 1.348543 7 N 7.626791 5.319520 5.638920 4.495713 2.190271 8 N 2.553702 5.260922 7.401869 2.757460 4.375178 9 N 9.342805 12.683417 13.135877 9.004150 10.161687 10 C 7.211646 5.837829 6.159976 4.060485 2.081029 11 C 6.590647 4.012433 5.246338 3.808658 1.344522 12 C 4.083912 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806204 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333866 9.519655 4.973066 5.919753 18 C 2.540638 6.346785 8.770157 4.068363 5.337645 19 C 8.183165 11.567598 12.236830 7.970187 9.162861 20 C 3.979676 7.629914 9.467177 4.744726 6.048308 21 C 4.695248 8.721904 10.824731 6.068915 7.046809 22 C 6.069246 9.946386 11.620031 6.954910 7.955408 23 C 6.759228 10.210638 11.198752 6.757106 7.996386 24 C 6.292591 9.301330 9.893008 5.599135 7.132005 25 C 4.977814 7.982395 8.956427 4.461164 6.108904 26 C 5.260878 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033167 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143076 30 C 6.922490 2.342247 3.607710 4.796000 4.704775 31 C 5.602182 1.352672 4.066159 3.684594 3.674992 32 H 7.998993 6.912946 6.801780 4.784025 3.123134 33 H 6.771955 3.404826 5.057465 4.299514 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240280 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036817 6.843485 37 H 4.419105 8.734609 11.356647 6.573140 7.301739 38 H 6.765908 10.809667 12.669604 7.977220 8.806520 39 H 7.118195 9.739923 9.729629 5.785960 7.456378 40 H 4.922001 7.361024 7.944947 3.610118 5.607093 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112031 43 H 7.364210 2.554670 4.507669 5.765411 5.434787 44 H 4.146799 2.310692 6.149884 3.359350 2.072128 45 H 3.494269 3.840550 6.765633 2.719231 2.043495 46 H 4.204410 4.648734 5.471388 2.622364 5.176810 47 H 3.462213 4.386495 6.569985 3.940044 5.954572 48 H 4.608839 3.468012 4.877592 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442325 6.430794 0.000000 9 N 9.176379 11.265821 7.627323 0.000000 10 C 1.320824 1.357194 5.736151 9.952872 0.000000 11 C 2.201438 1.321502 5.663098 11.335837 2.085608 12 C 2.431695 3.599831 3.369527 10.035430 3.470162 13 C 3.293631 4.409103 2.965390 10.001753 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723955 15 C 5.734114 6.925396 3.169171 10.357325 6.776802 16 C 4.710964 6.426965 1.304380 8.888125 5.982038 17 C 6.029213 8.036135 2.305425 7.756021 7.344980 18 C 5.241761 7.365718 1.377540 6.858431 6.547678 19 C 8.243813 10.390875 6.482208 1.162479 9.105171 20 C 5.630247 7.867186 2.461140 5.389747 6.854085 21 C 6.547420 8.799031 3.730687 4.829851 7.727821 22 C 7.270566 9.521317 4.875021 3.508336 8.343746 23 C 7.190358 9.401643 5.085704 2.591206 8.170481 24 C 6.363464 8.533020 4.248316 3.508903 7.345096 25 C 5.530828 7.726980 2.867744 4.831009 6.645737 26 C 4.018070 4.363504 4.421553 11.335314 4.647516 27 C 4.390314 4.473172 5.177616 11.501022 4.770025 28 C 5.474342 5.047074 6.526875 12.814194 5.615342 29 C 6.166011 5.501313 7.202011 13.905227 6.287933 30 C 5.907624 5.408156 6.683547 13.778272 6.194964 31 C 4.902427 4.858704 5.358713 12.559587 5.424186 32 H 2.100209 2.150289 6.357000 9.658101 1.081901 33 H 3.230214 2.148926 6.155773 12.279141 3.145715 34 H 3.253735 5.037944 1.905805 8.155854 4.394673 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899145 8.925820 3.349426 7.712846 8.199211 37 H 6.919601 9.124982 4.072021 5.633692 8.124351 38 H 8.103914 10.335527 5.833613 3.490935 9.145862 39 H 6.619740 8.676848 4.888208 3.492330 7.480776 40 H 5.115362 7.205846 2.520775 5.645355 6.206877 41 H 4.181888 4.544960 4.920267 10.692399 4.576215 42 H 7.113267 6.226655 8.275346 14.906665 7.112546 43 H 6.704508 6.077646 7.445160 14.691758 6.963779 44 H 3.259601 3.955544 4.080059 10.965154 4.116279 45 H 2.520741 4.186082 2.760404 9.208927 3.749353 46 H 5.634847 6.959448 2.985554 9.629294 6.662826 47 H 6.634149 7.914830 3.468625 10.540053 7.738669 48 H 6.076898 6.932245 4.175802 11.318454 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379857 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883197 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965563 2.518998 1.503243 2.479218 17 C 7.206958 4.782684 4.811615 3.912248 4.669270 18 C 6.669424 4.379719 4.263871 3.667461 4.342953 19 C 10.374497 8.959073 8.918726 8.913584 9.256459 20 C 7.386164 5.359538 5.275983 4.929740 5.473938 21 C 8.379380 6.405336 6.522814 6.142207 6.763193 22 C 9.258855 7.483800 7.588396 7.339766 7.878745 23 C 9.256723 7.670923 7.619976 7.537286 7.927645 24 C 8.367844 6.824734 6.587827 6.593386 6.867904 25 C 7.390208 5.626449 5.332676 5.231828 5.558174 26 C 3.299745 2.514497 1.523586 2.534748 2.994842 27 C 3.724045 3.582629 2.532698 3.619725 3.661318 28 C 4.385387 4.722796 3.806959 4.766751 4.653910 29 C 4.687414 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420316 4.634201 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628246 7.627540 33 H 1.081162 2.855913 3.585503 4.860577 5.904342 34 H 4.397158 2.661771 1.921872 2.470082 3.062073 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125457 5.740511 5.870900 4.948538 5.668866 37 H 8.625129 6.561799 6.816814 6.309120 7.040327 38 H 10.098525 8.346806 8.551249 8.271032 8.857023 39 H 8.614997 7.279925 6.928045 7.069137 7.210623 40 H 6.837130 5.136380 4.614036 4.607226 4.787257 41 H 4.018571 3.823988 2.724626 3.859936 3.813269 42 H 5.519594 6.129948 5.434746 6.172661 6.057186 43 H 4.996910 5.073692 4.697673 5.095519 5.347372 44 H 2.718991 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732536 4.175757 46 H 6.068708 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707049 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715883 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281014 6.755767 27 C 4.868255 7.229968 6.544738 10.512122 7.359887 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983921 8.545613 12.897762 9.538754 30 C 5.869174 8.214645 7.958923 12.719561 9.088155 31 C 4.527891 6.852968 6.606899 11.479948 7.760431 32 H 6.768168 7.946680 7.060855 8.904237 7.157144 33 H 5.721262 7.616364 7.214058 11.287729 8.079079 34 H 2.423306 4.170787 3.155573 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603772 2.939255 37 H 4.825936 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183337 5.881614 4.632053 2.674489 3.407301 40 H 3.779799 4.033575 2.685854 4.591071 2.151789 41 H 4.885020 7.125781 6.264780 9.746491 6.893091 42 H 7.638027 10.050815 9.622183 13.915193 10.609144 43 H 6.515045 8.776700 8.662094 13.614899 9.866101 44 H 3.376756 5.133185 5.001423 9.872516 6.121801 45 H 2.554183 3.920943 3.532039 8.118883 4.475623 46 H 2.763856 4.791721 4.182509 8.565524 5.078146 47 H 2.689340 4.480400 4.393034 9.430213 5.579036 48 H 3.434342 5.703700 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029963 9.070147 9.021931 7.912595 6.702598 27 C 8.693260 9.599846 9.351822 8.128878 7.044991 28 C 10.076020 10.982750 10.710325 9.465551 8.406262 29 C 10.839030 11.845409 11.699222 10.509102 9.368462 30 C 10.323045 11.429448 11.446178 10.350728 9.120974 31 C 8.969696 10.100009 10.178245 9.135218 7.873593 32 H 7.940277 8.389080 8.111460 7.339850 6.831475 33 H 9.098698 10.063284 10.119538 9.214567 8.156752 34 H 5.101006 5.995345 5.840102 4.722210 3.528047 35 H 6.800794 8.069979 8.397423 7.540836 6.166306 36 H 2.928291 4.248914 5.272148 5.287065 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244087 9.036019 8.656747 7.381734 6.399173 42 H 11.916318 12.911646 12.736542 11.525843 10.407203 43 H 11.054640 12.213245 12.312930 11.263328 10.000936 44 H 7.088614 8.245705 8.555077 7.776964 6.541117 45 H 5.419256 6.517939 6.812273 6.091301 4.901677 46 H 6.433234 7.420230 7.299540 6.144485 4.914639 47 H 6.774072 7.930425 8.086463 7.124111 5.812659 48 H 7.825989 8.928259 8.927681 7.816092 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616950 5.600283 6.417947 7.181058 7.194805 33 H 3.148157 3.671644 4.080246 4.070594 3.593794 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294815 8.306223 9.593912 10.024530 9.210571 37 H 8.335431 9.139968 10.509765 11.159160 10.518719 38 H 10.049562 10.624832 12.009949 12.843231 12.381162 39 H 8.134074 8.165247 9.447520 10.583532 10.567223 40 H 5.881358 6.107137 7.445943 8.457205 8.301734 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486551 5.711444 6.135349 5.431479 46 H 3.321367 3.651460 4.732497 5.438041 5.221053 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462103 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026041 4.972630 0.000000 35 H 2.829464 7.117590 4.766393 3.474561 0.000000 36 H 7.850878 8.751900 8.539368 5.213389 5.205143 37 H 9.141944 8.403455 9.278354 5.631059 6.814881 38 H 11.035657 9.149331 10.906070 7.019981 8.938918 39 H 9.429222 7.386041 9.487679 5.010177 8.078585 40 H 7.113775 6.459475 7.565911 2.740064 5.624286 41 H 3.368894 5.262453 4.235585 3.170677 4.520368 42 H 3.389605 7.960973 4.837568 6.929719 6.060491 43 H 2.135754 7.984206 4.096515 6.552614 4.572661 44 H 2.806492 5.154002 2.676839 3.641807 2.556949 45 H 4.104421 4.599070 3.786384 2.555046 3.024812 46 H 4.246076 7.405855 6.245128 2.639474 3.062180 47 H 4.424374 8.587222 6.821986 3.870945 2.512267 48 H 3.062524 7.870427 5.725291 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305462 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301639 4.959095 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801653 10.082772 7.316169 5.416181 42 H 11.087534 12.242289 13.914773 11.558752 9.475787 43 H 9.723457 11.167126 13.133733 11.532038 9.223427 44 H 6.023847 7.103652 9.055042 8.290351 6.096565 45 H 4.826084 5.525873 7.338629 6.660655 4.587156 46 H 5.803128 6.868282 8.444916 6.372302 4.036961 47 H 5.371106 6.958235 8.858596 7.544089 5.157609 48 H 6.700433 8.105737 9.917368 8.081575 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490522 6.393203 6.056329 4.762126 4.404013 47 H 4.891513 6.870249 5.982051 4.903851 4.822664 48 H 3.550620 5.129056 4.541986 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594528596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000042 0.000004 -0.000009 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. B after Tr= -0.000023 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 2452 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3047 2475. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 2 cycles NFock= 2 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 -0.000000163 0.000000635 0.000000262 2 9 0.000000324 0.000001065 0.000000640 3 9 -0.000000325 0.000000480 -0.000000045 4 8 -0.000000123 0.000000015 -0.000000104 5 7 0.000000787 -0.000000290 0.000000628 6 7 0.000000414 -0.000000395 -0.000000001 7 7 0.000001203 -0.000000279 0.000000498 8 7 -0.000000205 -0.000000043 0.000000101 9 7 -0.000000495 -0.000002022 -0.000001161 10 6 0.000000801 -0.000000807 0.000000428 11 6 0.000000559 -0.000000270 0.000000616 12 6 0.000000598 0.000000299 0.000000407 13 6 0.000000050 0.000000391 0.000000183 14 6 -0.000000145 0.000000616 0.000000032 15 6 -0.000000549 0.000000792 -0.000000110 16 6 -0.000000010 0.000000339 0.000000177 17 6 0.000000050 0.000000116 0.000000031 18 6 -0.000000094 -0.000000043 -0.000000421 19 6 -0.000000158 -0.000001856 -0.000000739 20 6 -0.000000252 -0.000000516 -0.000000392 21 6 -0.000000090 -0.000000710 -0.000000420 22 6 -0.000000287 -0.000001081 -0.000000478 23 6 -0.000000432 -0.000001258 -0.000000857 24 6 -0.000000428 -0.000001096 -0.000000915 25 6 -0.000000450 -0.000000716 -0.000000552 26 6 -0.000000002 0.000000550 0.000000229 27 6 -0.000000136 0.000000418 0.000000052 28 6 -0.000000171 0.000000640 0.000000101 29 6 -0.000000042 0.000000977 0.000000375 30 6 0.000000139 0.000001118 0.000000548 31 6 0.000000142 0.000000928 0.000000442 32 1 0.000000925 -0.000001008 0.000000249 33 1 0.000000812 0.000000282 0.000000628 34 1 -0.000000174 -0.000000146 -0.000000125 35 1 -0.000000033 0.000000887 0.000000323 36 1 -0.000000039 0.000000136 0.000000018 37 1 0.000000042 -0.000000597 -0.000000177 38 1 -0.000000062 -0.000001295 -0.000000513 39 1 -0.000000551 -0.000001279 -0.000000903 40 1 -0.000000457 -0.000000576 -0.000000538 41 1 -0.000000254 0.000000142 -0.000000125 42 1 -0.000000051 0.000001134 0.000000404 43 1 0.000000250 0.000001396 0.000000724 44 1 0.000000567 0.000000408 0.000000589 45 1 0.000000453 0.000000025 0.000000308 46 1 -0.000000674 0.000000532 -0.000000278 47 1 -0.000000693 0.000000977 -0.000000105 48 1 -0.000000572 0.000000982 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000601 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 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -3.77D-11 DEPred=-2.73D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.07624336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971154D-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 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 -0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 -0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 -0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 0.00000 0.00000 -0.82493 D7 -2.92424 0.00000 0.00000 0.00000 0.00000 -2.92423 D8 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 -0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13408 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0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.338078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976637 6.695429 2 9 0 -1.994690 10.815163 2.800199 3 9 0 2.387065 9.360026 -0.035994 4 8 0 1.081031 8.426385 4.479692 5 7 0 1.111808 11.204134 5.090487 6 7 0 2.122533 10.931648 5.940636 7 7 0 2.691126 12.623240 4.552731 8 7 0 -0.489727 7.380873 6.490465 9 7 0 3.765539 4.212351 11.970359 10 6 0 3.042684 11.807418 5.578800 11 6 0 1.467817 12.209642 4.271982 12 6 0 -0.110347 10.433944 5.116213 13 6 0 -0.055250 9.193689 4.184282 14 6 0 -1.352906 8.342873 4.379065 15 6 0 -1.366168 7.118971 3.456176 16 6 0 -1.476039 7.894220 5.808502 17 6 0 -2.183965 7.277360 8.050537 18 6 0 -0.864696 7.031790 7.769196 19 6 0 2.980428 4.692417 11.260083 20 6 0 0.122871 6.437171 8.679382 21 6 0 -0.115405 6.360231 10.059250 22 6 0 0.815446 5.786583 10.908680 23 6 0 2.015176 5.282115 10.387267 24 6 0 2.268709 5.360188 9.011581 25 6 0 1.328071 5.933198 8.170874 26 6 0 0.069019 9.646631 2.734897 27 6 0 1.185417 9.289379 1.978347 28 6 0 1.299981 9.719838 0.665837 29 6 0 0.336201 10.505657 0.054431 30 6 0 -0.782286 10.869037 0.796877 31 6 0 -0.894953 10.438597 2.108463 32 1 0 4.000110 11.862383 6.079622 33 1 0 0.813088 12.606163 3.508428 34 1 0 0.897909 7.979771 5.329482 35 1 0 -2.211509 8.977349 4.142499 36 1 0 -2.733960 7.070010 8.957332 37 1 0 -1.029310 6.766869 10.479608 38 1 0 0.623708 5.734031 11.974922 39 1 0 3.197107 4.969587 8.608834 40 1 0 1.518938 5.987339 7.104947 41 1 0 1.958320 8.675348 2.423473 42 1 0 0.459780 10.823350 -0.974731 43 1 0 -1.569057 11.481927 0.371083 44 1 0 -0.941545 11.084419 4.839239 45 1 0 -0.251310 10.109652 6.148734 46 1 0 -0.485295 6.498885 3.638165 47 1 0 -2.260643 6.517207 3.635768 48 1 0 -1.365694 7.427316 2.407836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441395 3.879052 5.595339 2.844276 0.000000 6 N 5.931239 5.179521 6.185473 3.081464 1.348543 7 N 7.626798 5.319528 5.638920 4.495701 2.190271 8 N 2.553702 5.260924 7.401867 2.757460 4.375177 9 N 9.342806 12.683423 13.135877 9.004153 10.161691 10 C 7.211648 5.837836 6.159990 4.060480 2.081029 11 C 6.590657 4.012440 5.246331 3.808645 1.344522 12 C 4.083920 3.009983 5.825428 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874924 2.437447 3.842883 15 C 3.712544 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225020 7.157534 2.930451 4.262398 17 C 1.713046 6.333872 9.519653 4.973067 5.919761 18 C 2.540639 6.346789 8.770156 4.068365 5.337650 19 C 8.183166 11.567603 12.236830 7.970190 9.162866 20 C 3.979676 7.629919 9.467176 4.744727 6.048314 21 C 4.695247 8.721924 10.824744 6.068931 7.046847 22 C 6.069245 9.946404 11.620042 6.954925 7.955442 23 C 6.759229 10.210644 11.198752 6.757108 7.996391 24 C 6.292593 9.301322 9.892994 5.599122 7.131978 25 C 4.977817 7.982385 8.956411 4.461148 6.108872 26 C 5.260880 2.372472 3.623992 2.357430 3.010320 27 C 6.418401 3.621675 2.346598 2.648090 3.654739 28 C 7.588177 4.075548 1.343050 4.033168 4.670767 29 C 7.835391 3.614981 2.350891 4.945814 5.143082 30 C 6.922492 2.342247 3.607710 4.796000 4.704781 31 C 5.602186 1.352672 4.066159 3.684594 3.674997 32 H 7.998992 6.912953 6.801799 4.784023 3.123134 33 H 6.771970 3.404833 5.057444 4.299499 2.134907 34 H 4.096820 4.775337 5.736813 0.977314 3.240276 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447718 7.244514 10.599480 6.036818 6.843494 37 H 4.419103 8.734642 11.356671 6.573167 7.301804 38 H 6.765906 10.809693 12.669624 7.977242 8.806572 39 H 7.118198 9.739905 9.729603 5.785935 7.456327 40 H 4.922006 7.361000 7.944917 3.610080 5.607028 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112037 43 H 7.364213 2.554670 4.507669 5.765411 5.434793 44 H 4.146812 2.310692 6.149884 3.359350 2.072128 45 H 3.494276 3.840547 6.765635 2.719232 2.043495 46 H 4.204405 4.648732 5.471381 2.622366 5.176808 47 H 3.462205 4.386494 6.569980 3.940045 5.954571 48 H 4.608834 3.468009 4.877589 3.358153 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442321 6.430789 0.000000 9 N 9.176382 11.265818 7.627324 0.000000 10 C 1.320824 1.357194 5.736145 9.952869 0.000000 11 C 2.201438 1.321502 5.663096 11.335838 2.085608 12 C 2.431694 3.599831 3.369530 10.035439 3.470161 13 C 3.293633 4.409099 2.965392 10.001758 4.286426 14 C 4.606402 5.891171 2.475586 10.044274 5.723954 15 C 5.734115 6.925391 3.169172 10.357325 6.776802 16 C 4.710961 6.426964 1.304381 8.888126 5.982035 17 C 6.029215 8.036143 2.305425 7.756022 7.344983 18 C 5.241761 7.365720 1.377540 6.858432 6.547677 19 C 8.243816 10.390872 6.482209 1.162479 9.105169 20 C 5.630248 7.867187 2.461140 5.389749 6.854084 21 C 6.547458 8.799071 3.730691 4.829851 7.727859 22 C 7.270600 9.521352 4.875025 3.508336 8.343780 23 C 7.190360 9.401641 5.085705 2.591206 8.170478 24 C 6.363430 8.532978 4.248313 3.508903 7.345053 25 C 5.530789 7.726936 2.867739 4.831010 6.645691 26 C 4.018077 4.363504 4.421554 11.335317 4.647522 27 C 4.390326 4.473169 5.177616 11.501024 4.770033 28 C 5.474356 5.047075 6.526874 12.814195 5.615354 29 C 6.166024 5.501321 7.202011 13.905230 6.287947 30 C 5.907634 5.408165 6.683548 13.778276 6.194976 31 C 4.902435 4.858711 5.358714 12.559591 5.424194 32 H 2.100209 2.150289 6.356992 9.658095 1.081901 33 H 3.230214 2.148926 6.155771 12.279142 3.145715 34 H 3.253735 5.037934 1.905804 8.155857 4.394667 35 H 5.082962 6.123450 3.320573 10.941010 6.138305 36 H 6.899147 8.925830 3.349426 7.712849 8.199216 37 H 6.919665 9.125054 4.072029 5.633691 8.124419 38 H 8.103968 10.335586 5.833618 3.490936 9.145920 39 H 6.619680 8.676774 4.888204 3.492331 7.480701 40 H 5.115285 7.205763 2.520767 5.645355 6.206791 41 H 4.181900 4.544953 4.920266 10.692400 4.576220 42 H 7.113281 6.226663 8.275346 14.906666 7.112562 43 H 6.704518 6.077658 7.445161 14.691762 6.963793 44 H 3.259600 3.955547 4.080065 10.965165 4.116279 45 H 2.520737 4.186082 2.760408 9.208940 3.749351 46 H 5.634849 6.959440 2.985555 9.629294 6.662823 47 H 6.634149 7.914826 3.468625 10.540050 7.738668 48 H 6.076903 6.932243 4.175803 11.318454 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552341 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965565 2.518999 1.503243 2.479218 17 C 7.206969 4.782695 4.811619 3.912248 4.669265 18 C 6.669429 4.379727 4.263874 3.667462 4.342951 19 C 10.374499 8.959082 8.918730 8.913585 9.256458 20 C 7.386168 5.359548 5.275987 4.929740 5.473935 21 C 8.379420 6.405371 6.522833 6.142212 6.763186 22 C 9.258890 7.483831 7.588413 7.339771 7.878738 23 C 9.256725 7.670932 7.619980 7.537287 7.927645 24 C 8.367811 6.824720 6.587817 6.593383 6.867908 25 C 7.390172 5.626430 5.332663 5.231824 5.558179 26 C 3.299741 2.514498 1.523586 2.534748 2.994841 27 C 3.724036 3.582630 2.532698 3.619724 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653906 29 C 4.687415 5.081947 4.350881 5.121834 5.093091 30 C 4.351613 4.392888 3.848361 4.420315 4.634197 31 C 3.660614 3.108406 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211543 6.628244 7.627540 33 H 1.081162 2.855914 3.585495 4.860575 5.904335 34 H 4.397148 2.661772 1.921872 2.470081 3.062074 35 H 4.899176 2.735812 2.167487 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668860 37 H 8.625198 6.561855 6.816845 6.309130 7.040316 38 H 10.098581 8.346850 8.551274 8.271039 8.857014 39 H 8.614937 7.279894 6.928024 7.069131 7.210632 40 H 6.837058 5.136335 4.614004 4.607218 4.787270 41 H 4.018559 3.823989 2.724626 3.859935 3.813267 42 H 5.519596 6.129949 5.434746 6.172660 6.057181 43 H 4.996918 5.073693 4.697673 5.095518 5.347369 44 H 2.718995 1.091202 2.188458 2.810169 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834471 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430719 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735074 6.607122 5.695957 0.000000 20 C 3.594642 2.534335 1.468774 4.227270 0.000000 21 C 4.719460 3.025721 2.501354 3.715883 1.402402 22 C 5.975354 4.403165 3.772237 2.451088 2.423365 23 C 6.322718 5.203276 4.267238 1.428728 2.798543 24 C 5.541134 4.942211 3.762446 2.451168 2.423813 25 C 4.158057 3.762399 2.485252 3.716589 1.401812 26 C 3.860725 6.240626 5.749207 10.281018 6.755770 27 C 4.868255 7.229968 6.544739 10.512123 7.359888 28 C 6.122595 8.522756 7.897413 11.846387 8.739472 29 C 6.573671 8.983922 8.545613 12.897764 9.538756 30 C 5.869175 8.214647 7.958925 12.719564 9.088158 31 C 4.527892 6.852972 6.606902 11.479952 7.760435 32 H 6.768163 7.946680 7.060851 8.904231 7.157140 33 H 5.721264 7.616379 7.214065 11.287732 8.079085 34 H 2.423305 4.170787 3.155574 7.093349 3.768570 35 H 2.118879 4.261864 4.330362 9.796777 5.699573 36 H 3.489530 1.080632 2.215237 6.603775 2.939257 37 H 4.825942 2.737556 2.728299 4.581538 2.162646 38 H 6.862950 5.066131 4.646251 2.673963 3.406733 39 H 6.183335 5.881619 4.632053 2.674489 3.407302 40 H 3.779795 4.033582 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264779 9.746492 6.893090 42 H 7.638027 10.050816 9.622184 13.915195 10.609145 43 H 6.515046 8.776703 8.662097 13.614903 9.866104 44 H 3.376763 5.133200 5.001435 9.872527 6.121813 45 H 2.554184 3.920955 3.532049 8.118895 4.475635 46 H 2.763856 4.791715 4.182506 8.565524 5.078144 47 H 2.689338 4.480391 4.393028 9.430210 5.579031 48 H 3.434342 5.703695 5.399225 10.233803 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029980 9.070162 9.021934 7.912584 6.702584 27 C 8.693275 9.599860 9.351823 8.128865 7.044976 28 C 10.076034 10.982763 10.710326 9.465538 8.406248 29 C 10.839045 11.845424 11.699224 10.509090 9.368449 30 C 10.323062 11.429464 11.446181 10.350717 9.120961 31 C 8.969714 10.100026 10.178249 9.135208 7.873581 32 H 7.940313 8.389114 8.111454 7.339800 6.831424 33 H 9.098738 10.063320 10.119542 9.214536 8.156719 34 H 5.101021 5.995358 5.840105 4.722198 3.528032 35 H 6.800801 8.069984 8.397424 7.540833 6.166302 36 H 2.928283 4.248909 5.272151 5.287072 4.290799 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158948 3.409864 3.873832 39 H 3.874317 3.410145 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084233 41 H 8.244100 9.036031 8.656747 7.381720 6.399157 42 H 11.916333 12.911660 12.736543 11.525831 10.407190 43 H 11.054657 12.213261 12.312934 11.263318 10.000924 44 H 7.088651 8.245738 8.555089 7.776952 6.541103 45 H 5.419295 6.517974 6.812286 6.091289 4.901659 46 H 6.433225 7.420222 7.299539 6.144491 4.914647 47 H 6.774054 7.930409 8.086459 7.124120 5.812669 48 H 7.825984 8.928255 8.927681 7.816096 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616958 5.600295 6.417964 7.181077 7.194820 33 H 3.148145 3.671626 4.080228 4.070583 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294817 8.306223 9.593912 10.024530 9.210573 37 H 8.335460 9.139995 10.509791 11.159188 10.518749 38 H 10.049585 10.624854 12.009970 12.843254 12.381186 39 H 8.134052 8.165222 9.447495 10.583509 10.567201 40 H 5.881328 6.107105 7.445913 8.457177 8.301708 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051227 45 H 3.459953 4.486553 5.711445 6.135350 5.431479 46 H 3.321364 3.651455 4.732491 5.438035 5.221048 47 H 4.004021 4.723061 5.635190 5.956283 5.402153 48 H 2.662842 3.187461 3.923778 4.232156 3.844606 31 32 33 34 35 31 C 0.000000 32 H 6.462113 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026036 4.972619 0.000000 35 H 2.829465 7.117589 4.766396 3.474560 0.000000 36 H 7.850881 8.751900 8.539385 5.213390 5.205143 37 H 9.141975 8.403523 9.278423 5.631083 6.814893 38 H 11.035682 9.149390 10.906126 7.020000 8.938927 39 H 9.429202 7.385957 9.487622 5.010156 8.078578 40 H 7.113749 6.459384 7.565845 2.740025 5.624277 41 H 3.368894 5.262463 4.235563 3.170676 4.520368 42 H 3.389605 7.960994 4.837558 6.929718 6.060491 43 H 2.135754 7.984221 4.096518 6.552613 4.572662 44 H 2.806491 5.154002 2.676845 3.641808 2.556951 45 H 4.104420 4.599067 3.786387 2.555048 3.024808 46 H 4.246073 7.405854 6.245116 2.639475 3.062180 47 H 4.424372 8.587220 6.821981 3.870944 2.512267 48 H 3.062521 7.870431 5.725282 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305440 0.000000 38 H 4.707932 2.456661 0.000000 39 H 6.301649 4.959094 4.305497 0.000000 40 H 4.763471 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801678 10.082792 7.316142 5.416146 42 H 11.087534 12.242316 13.914796 11.558728 9.475759 43 H 9.723461 11.167156 13.133758 11.532018 9.223402 44 H 6.023863 7.103711 9.055089 8.290323 6.096527 45 H 4.826096 5.525935 7.338677 6.660626 4.587111 46 H 5.803122 6.868269 8.444904 6.372314 4.036980 47 H 5.371095 6.958208 8.858574 7.544107 5.157635 48 H 6.700427 8.105730 9.917362 8.081582 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562594 7.194356 6.082832 1.772391 0.000000 46 H 3.490518 6.393196 6.056325 4.762128 4.404014 47 H 4.891511 6.870245 5.982048 4.903854 4.822662 48 H 3.550619 5.129050 4.541981 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724281 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592607628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000034 -0.000005 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000116 0.000000575 0.000000146 2 9 0.000000304 0.000001080 0.000000653 3 9 -0.000000331 0.000000502 -0.000000062 4 8 -0.000000167 -0.000000032 -0.000000129 5 7 0.000000567 0.000000041 0.000000110 6 7 0.000000881 -0.000000639 0.000000594 7 7 0.000000581 -0.000000590 0.000000447 8 7 -0.000000382 0.000000180 -0.000000479 9 7 -0.000000446 -0.000002036 -0.000001117 10 6 0.000000885 -0.000000685 0.000000281 11 6 0.000001013 0.000000237 0.000000564 12 6 0.000000310 -0.000000007 0.000000383 13 6 0.000000075 0.000000281 0.000000105 14 6 -0.000000165 0.000000665 0.000000273 15 6 -0.000000519 0.000000767 -0.000000053 16 6 -0.000000022 0.000000366 -0.000000094 17 6 -0.000000256 0.000000187 0.000000063 18 6 -0.000000137 -0.000000196 0.000000083 19 6 -0.000000612 -0.000001601 -0.000001153 20 6 -0.000000151 -0.000000572 -0.000000224 21 6 -0.000000065 -0.000000752 -0.000000292 22 6 0.000000057 -0.000001170 -0.000000651 23 6 -0.000000317 -0.000001327 -0.000000652 24 6 -0.000000499 -0.000001165 -0.000000590 25 6 -0.000000290 -0.000000809 -0.000000553 26 6 0.000000050 0.000000586 0.000000212 27 6 -0.000000212 0.000000438 0.000000095 28 6 -0.000000126 0.000000562 0.000000195 29 6 -0.000000013 0.000001023 0.000000309 30 6 0.000000104 0.000001145 0.000000525 31 6 0.000000216 0.000000838 0.000000541 32 1 0.000000873 -0.000001043 0.000000245 33 1 0.000000886 0.000000168 0.000000792 34 1 -0.000000110 -0.000000090 -0.000000154 35 1 0.000000004 0.000000860 0.000000336 36 1 0.000000002 0.000000116 0.000000097 37 1 0.000000044 -0.000000525 -0.000000194 38 1 -0.000000056 -0.000001227 -0.000000570 39 1 -0.000000618 -0.000001293 -0.000000924 40 1 -0.000000503 -0.000000602 -0.000000634 41 1 -0.000000267 0.000000161 -0.000000149 42 1 -0.000000042 0.000001140 0.000000396 43 1 0.000000232 0.000001414 0.000000720 44 1 0.000000600 0.000000463 0.000000557 45 1 0.000000470 0.000000049 0.000000401 46 1 -0.000000717 0.000000553 -0.000000308 47 1 -0.000000676 0.000000982 -0.000000122 48 1 -0.000000571 0.000000983 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000067 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -1.36D-11 DEPred=-1.34D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.57384777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 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 0.000184 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.881031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976630 6.695422 2 9 0 -1.994689 10.815157 2.800201 3 9 0 2.387077 9.360046 -0.035988 4 8 0 1.081034 8.426379 4.479690 5 7 0 1.111800 11.204133 5.090490 6 7 0 2.122536 10.931643 5.940625 7 7 0 2.691099 12.623262 4.552740 8 7 0 -0.489727 7.380862 6.490459 9 7 0 3.765536 4.212352 11.970361 10 6 0 3.042675 11.807427 5.578792 11 6 0 1.467791 12.209658 4.271998 12 6 0 -0.110349 10.433933 5.116218 13 6 0 -0.055247 9.193682 4.184282 14 6 0 -1.352903 8.342863 4.379060 15 6 0 -1.366160 7.118963 3.456168 16 6 0 -1.476039 7.894208 5.808495 17 6 0 -2.183964 7.277356 8.050533 18 6 0 -0.864696 7.031785 7.769192 19 6 0 2.980425 4.692417 11.260084 20 6 0 0.122872 6.437169 8.679379 21 6 0 -0.115381 6.360283 10.059255 22 6 0 0.815469 5.786637 10.908686 23 6 0 2.015173 5.282115 10.387267 24 6 0 2.268683 5.360133 9.011573 25 6 0 1.328047 5.933144 8.170865 26 6 0 0.069023 9.646631 2.734900 27 6 0 1.185423 9.289385 1.978350 28 6 0 1.299990 9.719851 0.665843 29 6 0 0.336210 10.505670 0.054438 30 6 0 -0.782280 10.869043 0.796883 31 6 0 -0.894949 10.438597 2.108466 32 1 0 4.000106 11.862393 6.079606 33 1 0 0.813051 12.606184 3.508457 34 1 0 0.897912 7.979763 5.329480 35 1 0 -2.211506 8.977338 4.142492 36 1 0 -2.733959 7.070006 8.957329 37 1 0 -1.029265 6.766966 10.479616 38 1 0 0.623752 5.734127 11.974933 39 1 0 3.197062 4.969491 8.608822 40 1 0 1.518895 5.987244 7.104932 41 1 0 1.958328 8.675354 2.423475 42 1 0 0.459791 10.823368 -0.974722 43 1 0 -1.569052 11.481934 0.371090 44 1 0 -0.941552 11.084404 4.839246 45 1 0 -0.251308 10.109637 6.148737 46 1 0 -0.485286 6.498878 3.638158 47 1 0 -2.260635 6.517198 3.635755 48 1 0 -1.365682 7.427311 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441389 3.879046 5.595334 2.844283 0.000000 6 N 5.931243 5.179515 6.185451 3.081462 1.348543 7 N 7.626792 5.319515 5.638921 4.495718 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375180 9 N 9.342804 12.683417 13.135879 9.004151 10.161690 10 C 7.211649 5.837825 6.159971 4.060487 2.081029 11 C 6.590646 4.012428 5.246343 3.808664 1.344522 12 C 4.083912 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806204 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333865 9.519655 4.973066 5.919755 18 C 2.540638 6.346784 8.770157 4.068363 5.337647 19 C 8.183164 11.567597 12.236831 7.970188 9.162864 20 C 3.979676 7.629914 9.467178 4.744726 6.048310 21 C 4.695248 8.721901 10.824730 6.068913 7.046806 22 C 6.069246 9.946383 11.620030 6.954909 7.955406 23 C 6.759228 10.210638 11.198753 6.757106 7.996389 24 C 6.292590 9.301331 9.893012 5.599137 7.132013 25 C 4.977814 7.982397 8.956430 4.461167 6.108912 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648089 3.654736 28 C 7.588177 4.075548 1.343050 4.033167 4.670761 29 C 7.835390 3.614981 2.350891 4.945814 5.143074 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602182 1.352672 4.066159 3.684594 3.674990 32 H 7.998998 6.912942 6.801771 4.784027 3.123134 33 H 6.771952 3.404821 5.057476 4.299522 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240282 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447720 7.244508 10.599482 6.036817 6.843487 37 H 4.419106 8.734603 11.356644 6.573136 7.301731 38 H 6.765909 10.809662 12.669602 7.977217 8.806515 39 H 7.118194 9.739927 9.729635 5.785964 7.456389 40 H 4.922000 7.361028 7.944953 3.610125 5.607106 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364209 2.554670 4.507669 5.765411 5.434784 44 H 4.146797 2.310692 6.149885 3.359350 2.072127 45 H 3.494271 3.840550 6.765633 2.719231 2.043495 46 H 4.204409 4.648734 5.471389 2.622364 5.176811 47 H 3.462213 4.386494 6.569985 3.940044 5.954572 48 H 4.608839 3.468012 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442328 6.430798 0.000000 9 N 9.176385 11.265831 7.627323 0.000000 10 C 1.320824 1.357194 5.736155 9.952882 0.000000 11 C 2.201439 1.321502 5.663101 11.335843 2.085608 12 C 2.431695 3.599830 3.369526 10.035430 3.470162 13 C 3.293629 4.409104 2.965390 10.001753 4.286426 14 C 4.606403 5.891174 2.475585 10.044272 5.723956 15 C 5.734114 6.925397 3.169171 10.357325 6.776803 16 C 4.710967 6.426967 1.304380 8.888125 5.982042 17 C 6.029218 8.036138 2.305425 7.756020 7.344985 18 C 5.241766 7.365722 1.377540 6.858430 6.547683 19 C 8.243819 10.390884 6.482208 1.162479 9.105180 20 C 5.630252 7.867191 2.461140 5.389747 6.854092 21 C 6.547420 8.799031 3.730686 4.829850 7.727822 22 C 7.270567 9.521318 4.875021 3.508335 8.343748 23 C 7.190363 9.401650 5.085704 2.591206 8.170489 24 C 6.363474 8.533034 4.248317 3.508902 7.345111 25 C 5.530839 7.726993 2.867745 4.831009 6.645750 26 C 4.018066 4.363503 4.421553 11.335314 4.647513 27 C 4.390309 4.473173 5.177616 11.501023 4.770021 28 C 5.474336 5.047073 6.526875 12.814195 5.615336 29 C 6.166005 5.501310 7.202011 13.905228 6.287926 30 C 5.907619 5.408152 6.683547 13.778272 6.194958 31 C 4.902423 4.858701 5.358713 12.559587 5.424181 32 H 2.100209 2.150289 6.357005 9.658113 1.081901 33 H 3.230214 2.148926 6.155774 12.279146 3.145715 34 H 3.253737 5.037949 1.905806 8.155854 4.394676 35 H 5.082964 6.123447 3.320573 10.941008 6.138305 36 H 6.899151 8.925823 3.349426 7.712845 8.199217 37 H 6.919596 9.124975 4.072020 5.633692 8.124346 38 H 8.103913 10.335524 5.833613 3.490935 9.145861 39 H 6.619754 8.676867 4.888210 3.492330 7.480795 40 H 5.115377 7.205865 2.520776 5.645355 6.206895 41 H 4.181883 4.544964 4.920268 10.692400 4.576212 42 H 7.113261 6.226651 8.275346 14.906665 7.112539 43 H 6.704504 6.077640 7.445160 14.691758 6.963773 44 H 3.259602 3.955543 4.080057 10.965152 4.116279 45 H 2.520743 4.186082 2.760404 9.208926 3.749354 46 H 5.634847 6.959451 2.985554 9.629294 6.662827 47 H 6.634150 7.914831 3.468625 10.540052 7.738670 48 H 6.076896 6.932246 4.175802 11.318454 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206958 4.782684 4.811615 3.912248 4.669271 18 C 6.669425 4.379718 4.263870 3.667461 4.342954 19 C 10.374503 8.959073 8.918725 8.913584 9.256458 20 C 7.386166 5.359538 5.275983 4.929740 5.473938 21 C 8.379377 6.405331 6.522811 6.142206 6.763194 22 C 9.258853 7.483796 7.588394 7.339765 7.878746 23 C 9.256727 7.670922 7.619976 7.537286 7.927645 24 C 8.367855 6.824737 6.587829 6.593387 6.867903 25 C 7.390218 5.626452 5.332679 5.231829 5.558173 26 C 3.299747 2.514497 1.523586 2.534748 2.994842 27 C 3.724049 3.582629 2.532698 3.619725 3.661319 28 C 4.385390 4.722796 3.806958 4.766751 4.653910 29 C 4.687415 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420315 4.634200 31 C 3.660610 3.108406 2.562015 3.123686 3.613628 32 H 3.130601 4.456956 5.211541 6.628247 7.627540 33 H 1.081162 2.855913 3.585506 4.860578 5.904345 34 H 4.397163 2.661771 1.921872 2.470083 3.062074 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125457 5.740511 5.870901 4.948538 5.668866 37 H 8.625120 6.561790 6.816809 6.309118 7.040328 38 H 10.098520 8.346800 8.551246 8.271032 8.857025 39 H 8.615013 7.279931 6.928049 7.069138 7.210622 40 H 6.837146 5.136387 4.614041 4.607228 4.787255 41 H 4.018577 3.823988 2.724626 3.859937 3.813269 42 H 5.519595 6.129948 5.434746 6.172661 6.057186 43 H 4.996907 5.073692 4.697673 5.095518 5.347372 44 H 2.718989 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068712 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715883 1.402402 22 C 5.975351 4.403168 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281014 6.755767 27 C 4.868255 7.229968 6.544738 10.512123 7.359888 28 C 6.122596 8.522756 7.897413 11.846387 8.739472 29 C 6.573672 8.983921 8.545612 12.897763 9.538755 30 C 5.869174 8.214644 7.958922 12.719561 9.088155 31 C 4.527891 6.852968 6.606898 11.479948 7.760431 32 H 6.768172 7.946688 7.060862 8.904249 7.157152 33 H 5.721261 7.616362 7.214058 11.287734 8.079081 34 H 2.423307 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737566 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674488 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264780 9.746492 6.893091 42 H 7.638027 10.050815 9.622183 13.915194 10.609144 43 H 6.515044 8.776699 8.662093 13.614898 9.866100 44 H 3.376754 5.133183 5.001421 9.872514 6.121798 45 H 2.554184 3.920944 3.532038 8.118881 4.475621 46 H 2.763856 4.791721 4.182509 8.565524 5.078147 47 H 2.689340 4.480400 4.393034 9.430213 5.579037 48 H 3.434342 5.703700 5.399227 10.233802 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029960 9.070145 9.021931 7.912598 6.702600 27 C 8.693259 9.599845 9.351823 8.128881 7.044994 28 C 10.076018 10.982749 10.710326 9.465554 8.406265 29 C 10.839028 11.845408 11.699223 10.509105 9.368465 30 C 10.323042 11.429446 11.446178 10.350730 9.120976 31 C 8.969693 10.100007 10.178245 9.135220 7.873595 32 H 7.940280 8.389085 8.111471 7.339866 6.831490 33 H 9.098693 10.063281 10.119542 9.214576 8.156761 34 H 5.101004 5.995344 5.840102 4.722212 3.528050 35 H 6.800793 8.069978 8.397423 7.540837 6.166307 36 H 2.928292 4.248914 5.272147 5.287063 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244085 9.036018 8.656748 7.381737 6.399177 42 H 11.916316 12.911645 12.736542 11.525846 10.407206 43 H 11.054637 12.213242 12.312930 11.263330 10.000938 44 H 7.088607 8.245699 8.555075 7.776965 6.541119 45 H 5.419250 6.517934 6.812272 6.091303 4.901680 46 H 6.433235 7.420231 7.299540 6.144484 4.914638 47 H 6.774074 7.930427 8.086463 7.124110 5.812657 48 H 7.825990 8.928260 8.927681 7.816091 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616946 5.600277 6.417939 7.181050 7.194798 33 H 3.148163 3.671654 4.080256 4.070600 3.593797 34 H 3.193330 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024530 9.210570 37 H 8.335426 9.139965 10.509761 11.159156 10.518714 38 H 10.049559 10.624830 12.009946 12.843228 12.381159 39 H 8.134079 8.165252 9.447525 10.583537 10.567227 40 H 5.881363 6.107142 7.445948 8.457210 8.301738 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651460 4.732497 5.438041 5.221053 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462098 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026044 4.972635 0.000000 35 H 2.829463 7.117590 4.766390 3.474562 0.000000 36 H 7.850877 8.751908 8.539365 5.213390 5.205144 37 H 9.141939 8.403453 9.278343 5.631055 6.814879 38 H 11.035654 9.149333 10.906064 7.019978 8.938917 39 H 9.429226 7.386062 9.487693 5.010181 8.078586 40 H 7.113780 6.459496 7.565925 2.740070 5.624287 41 H 3.368894 5.262448 4.235596 3.170677 4.520368 42 H 3.389605 7.960964 4.837574 6.929719 6.060490 43 H 2.135754 7.984199 4.096514 6.552614 4.572660 44 H 2.806492 5.154002 2.676835 3.641806 2.556947 45 H 4.104422 4.599071 3.786382 2.555045 3.024814 46 H 4.246076 7.405856 6.245133 2.639474 3.062180 47 H 4.424373 8.587223 6.821987 3.870945 2.512267 48 H 3.062524 7.870425 5.725295 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305466 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763456 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801650 10.082770 7.316174 5.416187 42 H 11.087534 12.242285 13.914770 11.558757 9.475791 43 H 9.723457 11.167120 13.133729 11.532042 9.223431 44 H 6.023846 7.103642 9.055035 8.290355 6.096571 45 H 4.826085 5.525864 7.338622 6.660659 4.587162 46 H 5.803128 6.868284 8.444917 6.372301 4.036959 47 H 5.371106 6.958239 8.858599 7.544087 5.157605 48 H 6.700433 8.105737 9.917369 8.081574 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986162 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393204 6.056329 4.762125 4.404013 47 H 4.891514 6.870249 5.982051 4.903850 4.822665 48 H 3.550620 5.129055 4.541986 4.412030 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593535671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000040 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3145 1518. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000043 0.000000609 0.000000257 2 9 0.000000317 0.000001058 0.000000633 3 9 -0.000000312 0.000000467 -0.000000045 4 8 -0.000000073 -0.000000011 -0.000000035 5 7 0.000000557 -0.000000210 0.000000556 6 7 0.000000593 -0.000000527 0.000000109 7 7 0.000001145 -0.000000372 0.000000617 8 7 -0.000000016 -0.000000037 -0.000000041 9 7 -0.000000407 -0.000002067 -0.000001082 10 6 0.000000814 -0.000000607 0.000000304 11 6 0.000000813 -0.000000232 0.000000534 12 6 0.000000439 0.000000255 0.000000403 13 6 -0.000000004 0.000000335 0.000000190 14 6 -0.000000161 0.000000589 0.000000104 15 6 -0.000000564 0.000000811 -0.000000109 16 6 -0.000000228 0.000000424 0.000000174 17 6 -0.000000025 0.000000165 -0.000000024 18 6 -0.000000191 -0.000000085 -0.000000221 19 6 -0.000000455 -0.000001675 -0.000001004 20 6 -0.000000223 -0.000000524 -0.000000450 21 6 -0.000000139 -0.000000705 -0.000000282 22 6 -0.000000199 -0.000001118 -0.000000503 23 6 -0.000000242 -0.000001367 -0.000000746 24 6 -0.000000398 -0.000001128 -0.000000739 25 6 -0.000000377 -0.000000720 -0.000000621 26 6 -0.000000011 0.000000555 0.000000248 27 6 -0.000000111 0.000000411 0.000000034 28 6 -0.000000195 0.000000685 0.000000083 29 6 -0.000000046 0.000000949 0.000000389 30 6 0.000000149 0.000001122 0.000000540 31 6 0.000000139 0.000000974 0.000000430 32 1 0.000000891 -0.000001037 0.000000250 33 1 0.000000786 0.000000266 0.000000632 34 1 -0.000000166 -0.000000117 -0.000000176 35 1 -0.000000014 0.000000875 0.000000327 36 1 -0.000000037 0.000000144 -0.000000009 37 1 0.000000045 -0.000000599 -0.000000192 38 1 -0.000000088 -0.000001262 -0.000000536 39 1 -0.000000586 -0.000001274 -0.000000942 40 1 -0.000000467 -0.000000588 -0.000000556 41 1 -0.000000246 0.000000129 -0.000000123 42 1 -0.000000056 0.000001139 0.000000415 43 1 0.000000259 0.000001396 0.000000724 44 1 0.000000580 0.000000420 0.000000620 45 1 0.000000471 -0.000000001 0.000000306 46 1 -0.000000669 0.000000525 -0.000000280 47 1 -0.000000673 0.000000989 -0.000000111 48 1 -0.000000574 0.000000973 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000598 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 0.000000038 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= 5.46D-12 DEPred=-1.88D-11 R=-2.90D-01 Trust test=-2.90D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.42240307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-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 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.300233D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976630 6.695425 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387067 9.360033 -0.035992 4 8 0 1.081031 8.426381 4.479690 5 7 0 1.111807 11.204130 5.090489 6 7 0 2.122534 10.931642 5.940635 7 7 0 2.691122 12.623241 4.552735 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765542 4.212361 11.970361 10 6 0 3.042683 11.807415 5.578800 11 6 0 1.467813 12.209642 4.271987 12 6 0 -0.110348 10.433939 5.116215 13 6 0 -0.055250 9.193686 4.184282 14 6 0 -1.352907 8.342869 4.379063 15 6 0 -1.366168 7.118969 3.456172 16 6 0 -1.476040 7.894215 5.808499 17 6 0 -2.183967 7.277354 8.050534 18 6 0 -0.864697 7.031787 7.769194 19 6 0 2.980430 4.692425 11.260083 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115398 6.360248 10.059251 22 6 0 0.815454 5.786603 10.908682 23 6 0 2.015177 5.282120 10.387267 24 6 0 2.268702 5.360175 9.011579 25 6 0 1.328064 5.933183 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289381 1.978348 28 6 0 1.299983 9.719843 0.665839 29 6 0 0.336204 10.505664 0.054434 30 6 0 -0.782284 10.869042 0.796881 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000110 11.862379 6.079621 33 1 0 0.813083 12.606165 3.508437 34 1 0 0.897909 7.979767 5.329481 35 1 0 -2.211509 8.977346 4.142497 36 1 0 -2.733962 7.070002 8.957328 37 1 0 -1.029297 6.766899 10.479610 38 1 0 0.623723 5.734064 11.974925 39 1 0 3.197095 4.969563 8.608831 40 1 0 1.518925 5.987310 7.104942 41 1 0 1.958321 8.675348 2.423473 42 1 0 0.459784 10.823359 -0.974727 43 1 0 -1.569055 11.481933 0.371087 44 1 0 -0.941546 11.084414 4.839242 45 1 0 -0.251310 10.109645 6.148735 46 1 0 -0.485295 6.498883 3.638160 47 1 0 -2.260643 6.517205 3.635762 48 1 0 -1.365693 7.427316 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879051 5.595337 2.844277 0.000000 6 N 5.931242 5.179520 6.185468 3.081464 1.348543 7 N 7.626800 5.319525 5.638918 4.495704 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342806 12.683418 13.135876 9.004150 10.161682 10 C 7.211651 5.837833 6.159985 4.060482 2.081029 11 C 6.590658 4.012437 5.246331 3.808649 1.344522 12 C 4.083921 3.009983 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712544 3.806203 5.595029 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919761 18 C 2.540639 6.346787 8.770156 4.068364 5.337648 19 C 8.183165 11.567599 12.236828 7.970187 9.162857 20 C 3.979676 7.629917 9.467176 4.744726 6.048309 21 C 4.695247 8.721915 10.824739 6.068924 7.046831 22 C 6.069245 9.946396 11.620037 6.954919 7.955426 23 C 6.759229 10.210640 11.198751 6.757106 7.996383 24 C 6.292592 9.301323 9.892998 5.599125 7.131982 25 C 4.977816 7.982388 8.956416 4.461152 6.108879 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648090 3.654738 28 C 7.588177 4.075548 1.343050 4.033168 4.670765 29 C 7.835392 3.614981 2.350891 4.945814 5.143079 30 C 6.922492 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998996 6.912950 6.801792 4.784024 3.123134 33 H 6.771969 3.404831 5.057448 4.299503 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240276 35 H 2.843564 2.286120 6.225201 3.355306 4.111166 36 H 2.447718 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734629 11.356662 6.573157 7.301779 38 H 6.765907 10.809681 12.669616 7.977233 8.806549 39 H 7.118197 9.739910 9.729611 5.785942 7.456339 40 H 4.922004 7.361008 7.944927 3.610092 5.607047 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364214 2.554670 4.507669 5.765411 5.434790 44 H 4.146811 2.310692 6.149884 3.359350 2.072128 45 H 3.494278 3.840548 6.765634 2.719231 2.043495 46 H 4.204405 4.648733 5.471384 2.622365 5.176809 47 H 3.462204 4.386494 6.569982 3.940045 5.954571 48 H 4.608834 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442320 6.430788 0.000000 9 N 9.176372 11.265809 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952860 0.000000 11 C 2.201438 1.321502 5.663094 11.335829 2.085608 12 C 2.431695 3.599831 3.369527 10.035431 3.470162 13 C 3.293632 4.409100 2.965390 10.001754 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169173 10.357327 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029216 8.036143 2.305425 7.756022 7.344984 18 C 5.241760 7.365719 1.377540 6.858431 6.547676 19 C 8.243806 10.390864 6.482208 1.162479 9.105160 20 C 5.630244 7.867183 2.461140 5.389748 6.854081 21 C 6.547441 8.799054 3.730690 4.829850 7.727842 22 C 7.270583 9.521334 4.875024 3.508336 8.343762 23 C 7.190352 9.401634 5.085705 2.591206 8.170471 24 C 6.363435 8.532986 4.248314 3.508903 7.345061 25 C 5.530798 7.726946 2.867741 4.831009 6.645701 26 C 4.018075 4.363503 4.421553 11.335314 4.647520 27 C 4.390322 4.473169 5.177615 11.501021 4.770030 28 C 5.474351 5.047073 6.526874 12.814193 5.615349 29 C 6.166020 5.501316 7.202010 13.905227 6.287941 30 C 5.907630 5.408161 6.683547 13.778272 6.194971 31 C 4.902432 4.858708 5.358713 12.559587 5.424191 32 H 2.100209 2.150289 6.356993 9.658085 1.081901 33 H 3.230214 2.148926 6.155770 12.279134 3.145715 34 H 3.253734 5.037935 1.905804 8.155854 4.394668 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899149 8.925830 3.349426 7.712848 8.199217 37 H 6.919640 9.125026 4.072026 5.633691 8.124392 38 H 8.103943 10.335559 5.833616 3.490935 9.145893 39 H 6.619693 8.676791 4.888205 3.492330 7.480719 40 H 5.115307 7.205788 2.520770 5.645355 6.206816 41 H 4.181896 4.544954 4.920266 10.692398 4.576218 42 H 7.113276 6.226659 8.275346 14.906664 7.112556 43 H 6.704514 6.077653 7.445161 14.691758 6.963787 44 H 3.259600 3.955547 4.080062 10.965156 4.116279 45 H 2.520738 4.186082 2.760405 9.208930 3.749352 46 H 5.634849 6.959442 2.985557 9.629297 6.662824 47 H 6.634149 7.914827 3.468627 10.540055 7.738668 48 H 6.076901 6.932243 4.175804 11.318457 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782693 4.811618 3.912248 4.669266 18 C 6.669426 4.379724 4.263872 3.667461 4.342952 19 C 10.374490 8.959074 8.918726 8.913585 9.256461 20 C 7.386164 5.359543 5.275985 4.929740 5.473938 21 C 8.379403 6.405356 6.522825 6.142210 6.763190 22 C 9.258873 7.483817 7.588405 7.339769 7.878742 23 C 9.256718 7.670925 7.619977 7.537287 7.927647 24 C 8.367816 6.824721 6.587819 6.593384 6.867910 25 C 7.390180 5.626434 5.332666 5.231826 5.558180 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724038 3.582629 2.532698 3.619725 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420316 4.634199 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585497 4.860575 5.904336 34 H 4.397150 2.661771 1.921872 2.470082 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870903 4.948537 5.668861 37 H 8.625172 6.561833 6.816833 6.309126 7.040321 38 H 10.098557 8.346831 8.551263 8.271037 8.857019 39 H 8.614951 7.279901 6.928030 7.069133 7.210632 40 H 6.837080 5.136348 4.614014 4.607222 4.787268 41 H 4.018562 3.823989 2.724626 3.859936 3.813267 42 H 5.519593 6.129949 5.434746 6.172661 6.057183 43 H 4.996914 5.073693 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068702 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281014 6.755768 27 C 4.868255 7.229969 6.544738 10.512121 7.359888 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214647 7.958924 12.719561 9.088157 31 C 4.527892 6.852971 6.606901 11.479948 7.760433 32 H 6.768165 7.946682 7.060852 8.904222 7.157137 33 H 5.721263 7.616376 7.214062 11.287724 8.079081 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915193 10.609144 43 H 6.515046 8.776703 8.662096 13.614899 9.866103 44 H 3.376761 5.133197 5.001431 9.872518 6.121807 45 H 2.554184 3.920953 3.532045 8.118885 4.475628 46 H 2.763856 4.791716 4.182508 8.565527 5.078147 47 H 2.689339 4.480393 4.393031 9.430215 5.579035 48 H 3.434342 5.703696 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070156 9.021931 7.912587 6.702588 27 C 8.693269 9.599854 9.351822 8.128868 7.044981 28 C 10.076029 10.982758 10.710324 9.465542 8.406252 29 C 10.839039 11.845417 11.699222 10.509093 9.368453 30 C 10.323055 11.429457 11.446178 10.350719 9.120965 31 C 8.969707 10.100018 10.178246 9.135211 7.873585 32 H 7.940296 8.389095 8.111448 7.339809 6.831436 33 H 9.098721 10.063303 10.119535 9.214542 8.156727 34 H 5.101015 5.995352 5.840102 4.722201 3.528036 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244095 9.036026 8.656746 7.381724 6.399162 42 H 11.916327 12.911654 12.736541 11.525835 10.407194 43 H 11.054650 12.213254 12.312931 11.263321 10.000928 44 H 7.088636 8.245723 8.555081 7.776953 6.541105 45 H 5.419279 6.517958 6.812277 6.091289 4.901662 46 H 6.433230 7.420228 7.299543 6.144492 4.914647 47 H 6.774063 7.930417 8.086464 7.124121 5.812669 48 H 7.825987 8.928258 8.927684 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600291 6.417958 7.181070 7.194815 33 H 3.148148 3.671630 4.080231 4.070584 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294817 8.306224 9.593913 10.024531 9.210573 37 H 8.335449 9.139985 10.509781 11.159177 10.518737 38 H 10.049576 10.624845 12.009961 12.843245 12.381176 39 H 8.134059 8.165230 9.447503 10.583516 10.567208 40 H 5.881338 6.107116 7.445923 8.457187 8.301717 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651457 4.732493 5.438037 5.221050 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026036 4.972621 0.000000 35 H 2.829465 7.117589 4.766395 3.474561 0.000000 36 H 7.850881 8.751903 8.539383 5.213390 5.205143 37 H 9.141963 8.403496 9.278397 5.631074 6.814888 38 H 11.035672 9.149362 10.906102 7.019992 8.938923 39 H 9.429208 7.385976 9.487636 5.010162 8.078580 40 H 7.113758 6.459411 7.565864 2.740038 5.624280 41 H 3.368894 5.262460 4.235568 3.170676 4.520368 42 H 3.389605 7.960986 4.837558 6.929719 6.060491 43 H 2.135754 7.984215 4.096515 6.552614 4.572662 44 H 2.806491 5.154002 2.676844 3.641807 2.556951 45 H 4.104420 4.599068 3.786386 2.555046 3.024810 46 H 4.246074 7.405854 6.245119 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725284 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202800 8.801669 10.082784 7.316150 5.416158 42 H 11.087535 12.242306 13.914786 11.558736 9.475769 43 H 9.723461 11.167144 13.133747 11.532024 9.223411 44 H 6.023861 7.103688 9.055069 8.290329 6.096538 45 H 4.826095 5.525911 7.338656 6.660632 4.587124 46 H 5.803123 6.868275 8.444911 6.372314 4.036977 47 H 5.371097 6.958219 8.858585 7.544105 5.157629 48 H 6.700428 8.105733 9.917366 8.081582 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772391 0.000000 46 H 3.490519 6.393199 6.056327 4.762127 4.404014 47 H 4.891511 6.870247 5.982050 4.903853 4.822663 48 H 3.550620 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594532808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000022 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3140 1657. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2450 1406. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000614 0.000000190 2 9 0.000000314 0.000001073 0.000000650 3 9 -0.000000336 0.000000498 -0.000000048 4 8 -0.000000159 -0.000000006 -0.000000129 5 7 0.000000753 -0.000000024 0.000000285 6 7 0.000000687 -0.000000551 0.000000369 7 7 0.000000749 -0.000000425 0.000000385 8 7 -0.000000284 0.000000027 -0.000000093 9 7 -0.000000450 -0.000002043 -0.000001120 10 6 0.000000829 -0.000000835 0.000000410 11 6 0.000000770 0.000000030 0.000000589 12 6 0.000000454 0.000000128 0.000000386 13 6 0.000000093 0.000000329 0.000000148 14 6 -0.000000125 0.000000645 0.000000131 15 6 -0.000000537 0.000000771 -0.000000086 16 6 -0.000000061 0.000000359 0.000000012 17 6 -0.000000009 0.000000153 0.000000023 18 6 -0.000000114 -0.000000151 -0.000000124 19 6 -0.000000391 -0.000001722 -0.000000952 20 6 -0.000000219 -0.000000516 -0.000000328 21 6 -0.000000060 -0.000000729 -0.000000406 22 6 -0.000000110 -0.000001106 -0.000000584 23 6 -0.000000379 -0.000001293 -0.000000745 24 6 -0.000000501 -0.000001127 -0.000000771 25 6 -0.000000393 -0.000000761 -0.000000526 26 6 0.000000035 0.000000563 0.000000216 27 6 -0.000000166 0.000000423 0.000000069 28 6 -0.000000148 0.000000588 0.000000156 29 6 -0.000000021 0.000001006 0.000000339 30 6 0.000000125 0.000001132 0.000000531 31 6 0.000000155 0.000000883 0.000000491 32 1 0.000000926 -0.000001022 0.000000262 33 1 0.000000877 0.000000211 0.000000747 34 1 -0.000000147 -0.000000112 -0.000000146 35 1 -0.000000024 0.000000889 0.000000325 36 1 -0.000000018 0.000000125 0.000000064 37 1 0.000000046 -0.000000550 -0.000000185 38 1 -0.000000055 -0.000001250 -0.000000535 39 1 -0.000000586 -0.000001301 -0.000000919 40 1 -0.000000486 -0.000000604 -0.000000582 41 1 -0.000000267 0.000000158 -0.000000137 42 1 -0.000000046 0.000001139 0.000000400 43 1 0.000000237 0.000001406 0.000000724 44 1 0.000000581 0.000000439 0.000000567 45 1 0.000000460 0.000000037 0.000000372 46 1 -0.000000692 0.000000544 -0.000000291 47 1 -0.000000691 0.000000975 -0.000000111 48 1 -0.000000570 0.000000988 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000598 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 0.000000031 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= 2.77D-11 DEPred=-9.30D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.64515403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 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-0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.592092D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976630 6.695423 2 9 0 -1.994689 10.815158 2.800201 3 9 0 2.387075 9.360044 -0.035989 4 8 0 1.081033 8.426379 4.479690 5 7 0 1.111801 11.204133 5.090490 6 7 0 2.122536 10.931643 5.940627 7 7 0 2.691102 12.623259 4.552739 8 7 0 -0.489727 7.380864 6.490459 9 7 0 3.765536 4.212352 11.970362 10 6 0 3.042676 11.807426 5.578794 11 6 0 1.467794 12.209656 4.271996 12 6 0 -0.110349 10.433934 5.116217 13 6 0 -0.055248 9.193683 4.184282 14 6 0 -1.352903 8.342864 4.379060 15 6 0 -1.366160 7.118964 3.456169 16 6 0 -1.476039 7.894209 5.808496 17 6 0 -2.183964 7.277356 8.050533 18 6 0 -0.864696 7.031785 7.769193 19 6 0 2.980425 4.692418 11.260084 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115384 6.360278 10.059254 22 6 0 0.815467 5.786631 10.908686 23 6 0 2.015174 5.282115 10.387268 24 6 0 2.268686 5.360140 9.011575 25 6 0 1.328050 5.933150 8.170866 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185422 9.289385 1.978350 28 6 0 1.299988 9.719849 0.665842 29 6 0 0.336208 10.505669 0.054437 30 6 0 -0.782281 10.869043 0.796883 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000107 11.862391 6.079608 33 1 0 0.813056 12.606182 3.508454 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211507 8.977339 4.142493 36 1 0 -2.733959 7.070006 8.957329 37 1 0 -1.029270 6.766956 10.479614 38 1 0 0.623747 5.734117 11.974932 39 1 0 3.197067 4.969502 8.608824 40 1 0 1.518900 5.987254 7.104934 41 1 0 1.958327 8.675353 2.423475 42 1 0 0.459789 10.823367 -0.974723 43 1 0 -1.569053 11.481934 0.371089 44 1 0 -0.941551 11.084406 4.839246 45 1 0 -0.251309 10.109639 6.148737 46 1 0 -0.485287 6.498879 3.638159 47 1 0 -2.260635 6.517199 3.635756 48 1 0 -1.365683 7.427311 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916351 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441390 3.879047 5.595334 2.844281 0.000000 6 N 5.931243 5.179516 6.185454 3.081462 1.348543 7 N 7.626793 5.319517 5.638921 4.495716 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375179 9 N 9.342805 12.683417 13.135880 9.004151 10.161690 10 C 7.211649 5.837826 6.159973 4.060486 2.081029 11 C 6.590648 4.012430 5.246341 3.808661 1.344522 12 C 4.083913 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712548 3.806205 5.595031 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333866 9.519655 4.973066 5.919756 18 C 2.540638 6.346784 8.770157 4.068364 5.337647 19 C 8.183164 11.567598 12.236832 7.970188 9.162864 20 C 3.979676 7.629914 9.467178 4.744726 6.048310 21 C 4.695248 8.721903 10.824732 6.068915 7.046810 22 C 6.069246 9.946385 11.620032 6.954911 7.955410 23 C 6.759228 10.210638 11.198754 6.757107 7.996389 24 C 6.292591 9.301331 9.893010 5.599136 7.132009 25 C 4.977814 7.982396 8.956428 4.461165 6.108907 26 C 5.260878 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704774 31 C 5.602182 1.352672 4.066159 3.684594 3.674991 32 H 7.998997 6.912943 6.801775 4.784026 3.123134 33 H 6.771954 3.404823 5.057472 4.299519 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225200 3.355306 4.111166 36 H 2.447719 7.244509 10.599482 6.036818 6.843488 37 H 4.419105 8.734607 11.356647 6.573139 7.301739 38 H 6.765908 10.809665 12.669605 7.977220 8.806521 39 H 7.118195 9.739924 9.729632 5.785962 7.456382 40 H 4.922001 7.361025 7.944949 3.610120 5.607097 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112030 43 H 7.364210 2.554670 4.507669 5.765411 5.434785 44 H 4.146799 2.310692 6.149885 3.359350 2.072127 45 H 3.494272 3.840550 6.765633 2.719231 2.043495 46 H 4.204409 4.648734 5.471388 2.622364 5.176811 47 H 3.462212 4.386495 6.569984 3.940044 5.954572 48 H 4.608838 3.468012 4.877591 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430796 0.000000 9 N 9.176384 11.265828 7.627323 0.000000 10 C 1.320824 1.357194 5.736153 9.952879 0.000000 11 C 2.201438 1.321502 5.663100 11.335842 2.085608 12 C 2.431695 3.599830 3.369527 10.035431 3.470162 13 C 3.293630 4.409103 2.965390 10.001754 4.286426 14 C 4.606403 5.891174 2.475586 10.044272 5.723955 15 C 5.734113 6.925396 3.169171 10.357325 6.776802 16 C 4.710966 6.426967 1.304380 8.888125 5.982040 17 C 6.029218 8.036138 2.305425 7.756020 7.344985 18 C 5.241765 7.365722 1.377540 6.858430 6.547682 19 C 8.243818 10.390882 6.482208 1.162479 9.105178 20 C 5.630251 7.867190 2.461140 5.389747 6.854090 21 C 6.547424 8.799034 3.730687 4.829850 7.727826 22 C 7.270570 9.521321 4.875021 3.508336 8.343751 23 C 7.190362 9.401649 5.085704 2.591206 8.170487 24 C 6.363469 8.533027 4.248316 3.508902 7.345103 25 C 5.530833 7.726987 2.867744 4.831009 6.645743 26 C 4.018067 4.363503 4.421553 11.335315 4.647514 27 C 4.390311 4.473172 5.177616 11.501024 4.770023 28 C 5.474338 5.047074 6.526875 12.814196 5.615338 29 C 6.166007 5.501312 7.202011 13.905229 6.287929 30 C 5.907621 5.408154 6.683547 13.778273 6.194960 31 C 4.902425 4.858702 5.358713 12.559587 5.424183 32 H 2.100209 2.150289 6.357003 9.658110 1.081901 33 H 3.230214 2.148926 6.155774 12.279145 3.145715 34 H 3.253736 5.037947 1.905806 8.155855 4.394675 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899151 8.925823 3.349426 7.712845 8.199217 37 H 6.919603 9.124983 4.072020 5.633692 8.124354 38 H 8.103918 10.335530 5.833613 3.490935 9.145867 39 H 6.619745 8.676856 4.888209 3.492330 7.480784 40 H 5.115366 7.205854 2.520775 5.645355 6.206883 41 H 4.181885 4.544963 4.920268 10.692401 4.576213 42 H 7.113263 6.226653 8.275346 14.906666 7.112542 43 H 6.704506 6.077643 7.445160 14.691758 6.963776 44 H 3.259602 3.955543 4.080058 10.965154 4.116279 45 H 2.520742 4.186082 2.760404 9.208927 3.749353 46 H 5.634847 6.959450 2.985554 9.629294 6.662826 47 H 6.634149 7.914830 3.468626 10.540052 7.738670 48 H 6.076897 6.932245 4.175802 11.318454 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206960 4.782686 4.811616 3.912248 4.669270 18 C 6.669425 4.379719 4.263871 3.667461 4.342953 19 C 10.374502 8.959073 8.918726 8.913584 9.256459 20 C 7.386166 5.359539 5.275983 4.929740 5.473938 21 C 8.379381 6.405335 6.522814 6.142207 6.763193 22 C 9.258857 7.483800 7.588396 7.339766 7.878745 23 C 9.256727 7.670923 7.619976 7.537286 7.927646 24 C 8.367849 6.824735 6.587828 6.593386 6.867904 25 C 7.390213 5.626450 5.332677 5.231828 5.558174 26 C 3.299746 2.514497 1.523586 2.534748 2.994842 27 C 3.724047 3.582629 2.532698 3.619725 3.661318 28 C 4.385389 4.722796 3.806958 4.766751 4.653910 29 C 4.687415 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420315 4.634200 31 C 3.660611 3.108406 2.562015 3.123686 3.613628 32 H 3.130601 4.456956 5.211542 6.628246 7.627539 33 H 1.081162 2.855913 3.585505 4.860578 5.904344 34 H 4.397161 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125458 5.740513 5.870901 4.948538 5.668865 37 H 8.625128 6.561797 6.816813 6.309119 7.040326 38 H 10.098527 8.346805 8.551249 8.271032 8.857023 39 H 8.615004 7.279927 6.928047 7.069137 7.210623 40 H 6.837136 5.136382 4.614037 4.607227 4.787257 41 H 4.018575 3.823988 2.724626 3.859936 3.813269 42 H 5.519595 6.129948 5.434746 6.172661 6.057186 43 H 4.996908 5.073693 4.697673 5.095518 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068711 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862980 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025725 2.501354 3.715883 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281015 6.755767 27 C 4.868255 7.229968 6.544739 10.512123 7.359888 28 C 6.122596 8.522756 7.897413 11.846387 8.739472 29 C 6.573672 8.983921 8.545613 12.897763 9.538755 30 C 5.869174 8.214644 7.958922 12.719561 9.088155 31 C 4.527891 6.852968 6.606898 11.479948 7.760431 32 H 6.768171 7.946687 7.060860 8.904246 7.157150 33 H 5.721262 7.616364 7.214059 11.287733 8.079081 34 H 2.423307 4.170787 3.155574 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674488 3.407301 40 H 3.779800 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746493 6.893092 42 H 7.638027 10.050815 9.622183 13.915195 10.609144 43 H 6.515045 8.776699 8.662094 13.614899 9.866101 44 H 3.376755 5.133185 5.001422 9.872516 6.121800 45 H 2.554184 3.920946 3.532039 8.118882 4.475623 46 H 2.763856 4.791720 4.182509 8.565524 5.078146 47 H 2.689340 4.480399 4.393033 9.430213 5.579036 48 H 3.434342 5.703699 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029962 9.070147 9.021931 7.912596 6.702599 27 C 8.693261 9.599847 9.351823 8.128880 7.044993 28 C 10.076020 10.982751 10.710326 9.465553 8.406264 29 C 10.839030 11.845410 11.699223 10.509104 9.368464 30 C 10.323044 11.429448 11.446178 10.350729 9.120975 31 C 8.969696 10.100009 10.178245 9.135219 7.873594 32 H 7.940283 8.389087 8.111468 7.339858 6.831482 33 H 9.098698 10.063285 10.119541 9.214571 8.156756 34 H 5.101006 5.995345 5.840103 4.722211 3.528048 35 H 6.800794 8.069978 8.397423 7.540836 6.166307 36 H 2.928291 4.248914 5.272147 5.287064 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244087 9.036020 8.656748 7.381736 6.399175 42 H 11.916318 12.911647 12.736543 11.525845 10.407205 43 H 11.054639 12.213244 12.312930 11.263329 10.000936 44 H 7.088612 8.245704 8.555077 7.776964 6.541118 45 H 5.419255 6.517938 6.812273 6.091302 4.901677 46 H 6.433234 7.420230 7.299540 6.144485 4.914639 47 H 6.774072 7.930425 8.086463 7.124111 5.812658 48 H 7.825989 8.928259 8.927681 7.816092 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600279 6.417942 7.181054 7.194801 33 H 3.148161 3.671651 4.080253 4.070598 3.593796 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024530 9.210571 37 H 8.335430 9.139968 10.509765 11.159159 10.518718 38 H 10.049562 10.624833 12.009949 12.843231 12.381162 39 H 8.134076 8.165249 9.447522 10.583535 10.567224 40 H 5.881360 6.107139 7.445945 8.457207 8.301736 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651460 4.732497 5.438041 5.221053 47 H 4.004022 4.723063 5.635194 5.956286 5.402156 48 H 2.662844 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026042 4.972633 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850878 8.751907 8.539367 5.213390 5.205144 37 H 9.141943 8.403460 9.278351 5.631058 6.814880 38 H 11.035657 9.149338 10.906070 7.019981 8.938918 39 H 9.429224 7.386050 9.487685 5.010179 8.078585 40 H 7.113777 6.459483 7.565917 2.740066 5.624286 41 H 3.368894 5.262450 4.235592 3.170677 4.520368 42 H 3.389605 7.960968 4.837572 6.929719 6.060490 43 H 2.135754 7.984202 4.096515 6.552614 4.572661 44 H 2.806492 5.154002 2.676837 3.641806 2.556948 45 H 4.104421 4.599071 3.786383 2.555045 3.024813 46 H 4.246076 7.405855 6.245132 2.639474 3.062180 47 H 4.424373 8.587222 6.821987 3.870945 2.512267 48 H 3.062524 7.870426 5.725293 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301638 4.959095 4.305496 0.000000 40 H 4.763457 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801653 10.082773 7.316171 5.416183 42 H 11.087534 12.242288 13.914773 11.558754 9.475788 43 H 9.723457 11.167124 13.133732 11.532040 9.223428 44 H 6.023848 7.103649 9.055041 8.290351 6.096566 45 H 4.826086 5.525871 7.338628 6.660656 4.587157 46 H 5.803127 6.868282 8.444916 6.372302 4.036961 47 H 5.371105 6.958235 8.858596 7.544089 5.157608 48 H 6.700432 8.105736 9.917368 8.081575 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393203 6.056329 4.762126 4.404013 47 H 4.891513 6.870249 5.982051 4.903851 4.822664 48 H 3.550619 5.129055 4.541985 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593474738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000018 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 2.89D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3638 725. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000004 0.000000591 0.000000240 2 9 0.000000323 0.000001064 0.000000635 3 9 -0.000000313 0.000000472 -0.000000051 4 8 -0.000000097 -0.000000010 -0.000000051 5 7 0.000000580 -0.000000192 0.000000521 6 7 0.000000589 -0.000000488 0.000000140 7 7 0.000001097 -0.000000369 0.000000553 8 7 -0.000000146 0.000000029 -0.000000171 9 7 -0.000000403 -0.000002067 -0.000001079 10 6 0.000000827 -0.000000665 0.000000346 11 6 0.000000804 -0.000000202 0.000000560 12 6 0.000000456 0.000000219 0.000000403 13 6 -0.000000001 0.000000340 0.000000165 14 6 -0.000000173 0.000000608 0.000000125 15 6 -0.000000552 0.000000805 -0.000000094 16 6 -0.000000136 0.000000400 0.000000112 17 6 -0.000000111 0.000000160 0.000000036 18 6 -0.000000166 -0.000000074 -0.000000226 19 6 -0.000000625 -0.000001576 -0.000001159 20 6 -0.000000209 -0.000000543 -0.000000395 21 6 -0.000000100 -0.000000744 -0.000000233 22 6 -0.000000050 -0.000001182 -0.000000568 23 6 -0.000000220 -0.000001379 -0.000000695 24 6 -0.000000429 -0.000001138 -0.000000590 25 6 -0.000000321 -0.000000751 -0.000000590 26 6 0.000000003 0.000000558 0.000000243 27 6 -0.000000140 0.000000416 0.000000056 28 6 -0.000000183 0.000000660 0.000000099 29 6 -0.000000036 0.000000966 0.000000373 30 6 0.000000137 0.000001124 0.000000545 31 6 0.000000153 0.000000940 0.000000451 32 1 0.000000888 -0.000001027 0.000000240 33 1 0.000000812 0.000000253 0.000000654 34 1 -0.000000138 -0.000000125 -0.000000163 35 1 -0.000000009 0.000000866 0.000000337 36 1 -0.000000040 0.000000135 0.000000023 37 1 0.000000027 -0.000000592 -0.000000191 38 1 -0.000000096 -0.000001263 -0.000000566 39 1 -0.000000604 -0.000001251 -0.000000939 40 1 -0.000000467 -0.000000572 -0.000000583 41 1 -0.000000251 0.000000135 -0.000000127 42 1 -0.000000053 0.000001138 0.000000409 43 1 0.000000254 0.000001400 0.000000722 44 1 0.000000579 0.000000427 0.000000610 45 1 0.000000466 0.000000012 0.000000313 46 1 -0.000000682 0.000000532 -0.000000287 47 1 -0.000000674 0.000000986 -0.000000112 48 1 -0.000000574 0.000000975 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000598 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 0.000000043 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= 1.68D-11 DEPred=-6.59D-12 R=-2.55D+00 Trust test=-2.55D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.86416746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.655940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976628 6.695425 2 9 0 -1.994688 10.815167 2.800202 3 9 0 2.387062 9.360026 -0.035995 4 8 0 1.081029 8.426382 4.479690 5 7 0 1.111811 11.204129 5.090488 6 7 0 2.122535 10.931641 5.940638 7 7 0 2.691132 12.623231 4.552732 8 7 0 -0.489729 7.380874 6.490464 9 7 0 3.765544 4.212367 11.970361 10 6 0 3.042688 11.807409 5.578802 11 6 0 1.467823 12.209635 4.271982 12 6 0 -0.110346 10.433941 5.116214 13 6 0 -0.055251 9.193687 4.184282 14 6 0 -1.352908 8.342873 4.379065 15 6 0 -1.366173 7.118973 3.456173 16 6 0 -1.476041 7.894217 5.808501 17 6 0 -2.183968 7.277351 8.050534 18 6 0 -0.864698 7.031787 7.769195 19 6 0 2.980432 4.692430 11.260084 20 6 0 0.122871 6.437171 8.679381 21 6 0 -0.115407 6.360230 10.059249 22 6 0 0.815446 5.786586 10.908680 23 6 0 2.015178 5.282123 10.387268 24 6 0 2.268712 5.360197 9.011582 25 6 0 1.328073 5.933204 8.170874 26 6 0 0.069018 9.646631 2.734898 27 6 0 1.185414 9.289378 1.978346 28 6 0 1.299979 9.719839 0.665838 29 6 0 0.336201 10.505661 0.054433 30 6 0 -0.782285 10.869042 0.796880 31 6 0 -0.894952 10.438600 2.108465 32 1 0 4.000114 11.862372 6.079625 33 1 0 0.813096 12.606157 3.508428 34 1 0 0.897908 7.979768 5.329481 35 1 0 -2.211510 8.977350 4.142500 36 1 0 -2.733965 7.069997 8.957327 37 1 0 -1.029314 6.766863 10.479606 38 1 0 0.623707 5.734032 11.974921 39 1 0 3.197113 4.969601 8.608836 40 1 0 1.518941 5.987345 7.104947 41 1 0 1.958317 8.675344 2.423471 42 1 0 0.459781 10.823356 -0.974728 43 1 0 -1.569055 11.481935 0.371087 44 1 0 -0.941542 11.084418 4.839241 45 1 0 -0.251309 10.109648 6.148735 46 1 0 -0.485300 6.498885 3.638160 47 1 0 -2.260648 6.517210 3.635765 48 1 0 -1.365699 7.427320 2.407834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916359 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634438 4.241110 4.792580 0.000000 5 N 5.441401 3.879052 5.595339 2.844276 0.000000 6 N 5.931245 5.179521 6.185475 3.081466 1.348543 7 N 7.626805 5.319528 5.638917 4.495699 2.190271 8 N 2.553702 5.260923 7.401867 2.757459 4.375174 9 N 9.342806 12.683417 13.135875 9.004149 10.161678 10 C 7.211654 5.837835 6.159990 4.060480 2.081029 11 C 6.590664 4.012439 5.246327 3.808643 1.344522 12 C 4.083926 3.009983 5.825427 2.419676 1.444825 13 C 4.031224 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874924 2.437448 3.842884 15 C 3.712540 3.806203 5.595027 2.957313 5.049742 16 C 1.734623 4.225021 7.157534 2.930452 4.262398 17 C 1.713046 6.333874 9.519654 4.973068 5.919765 18 C 2.540639 6.346789 8.770156 4.068365 5.337649 19 C 8.183165 11.567598 12.236827 7.970186 9.162853 20 C 3.979676 7.629918 9.467176 4.744727 6.048309 21 C 4.695247 8.721922 10.824744 6.068931 7.046844 22 C 6.069245 9.946401 11.620041 6.954924 7.955436 23 C 6.759229 10.210640 11.198750 6.757105 7.996381 24 C 6.292593 9.301318 9.892992 5.599118 7.131966 25 C 4.977817 7.982383 8.956410 4.461145 6.108863 26 C 5.260882 2.372472 3.623992 2.357430 3.010319 27 C 6.418402 3.621675 2.346598 2.648089 3.654739 28 C 7.588177 4.075548 1.343050 4.033167 4.670766 29 C 7.835392 3.614981 2.350891 4.945814 5.143081 30 C 6.922494 2.342247 3.607710 4.796000 4.704780 31 C 5.602188 1.352672 4.066159 3.684594 3.674996 32 H 7.998998 6.912953 6.801800 4.784023 3.123134 33 H 6.771977 3.404833 5.057437 4.299495 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240274 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244516 10.599481 6.036820 6.843499 37 H 4.419103 8.734641 11.356671 6.573168 7.301804 38 H 6.765907 10.809690 12.669623 7.977241 8.806567 39 H 7.118198 9.739901 9.729600 5.785930 7.456313 40 H 4.922006 7.360998 7.944915 3.610075 5.607017 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869091 4.502731 2.595567 5.990168 6.112036 43 H 7.364216 2.554670 4.507669 5.765411 5.434792 44 H 4.146819 2.310691 6.149883 3.359350 2.072129 45 H 3.494283 3.840547 6.765635 2.719232 2.043495 46 H 4.204401 4.648732 5.471380 2.622366 5.176808 47 H 3.462199 4.386494 6.569980 3.940045 5.954571 48 H 4.608831 3.468009 4.877588 3.358153 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442317 6.430785 0.000000 9 N 9.176365 11.265799 7.627323 0.000000 10 C 1.320824 1.357194 5.736141 9.952850 0.000000 11 C 2.201438 1.321502 5.663092 11.335822 2.085608 12 C 2.431694 3.599831 3.369527 10.035429 3.470162 13 C 3.293634 4.409098 2.965390 10.001753 4.286427 14 C 4.606402 5.891171 2.475586 10.044273 5.723954 15 C 5.734117 6.925390 3.169174 10.357330 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982035 17 C 6.029218 8.036147 2.305425 7.756022 7.344986 18 C 5.241760 7.365719 1.377540 6.858431 6.547675 19 C 8.243800 10.390855 6.482208 1.162479 9.105151 20 C 5.630242 7.867181 2.461140 5.389748 6.854078 21 C 6.547453 8.799067 3.730691 4.829850 7.727855 22 C 7.270592 9.521344 4.875025 3.508335 8.343772 23 C 7.190347 9.401627 5.085705 2.591205 8.170464 24 C 6.363415 8.532962 4.248313 3.508902 7.345037 25 C 5.530778 7.726924 2.867740 4.831009 6.645678 26 C 4.018079 4.363502 4.421553 11.335313 4.647522 27 C 4.390328 4.473167 5.177615 11.501020 4.770034 28 C 5.474357 5.047072 6.526874 12.814192 5.615354 29 C 6.166025 5.501318 7.202010 13.905226 6.287946 30 C 5.907635 5.408163 6.683547 13.778271 6.194976 31 C 4.902435 4.858709 5.358713 12.559586 5.424194 32 H 2.100209 2.150289 6.356989 9.658073 1.081901 33 H 3.230214 2.148926 6.155768 12.279128 3.145715 34 H 3.253733 5.037930 1.905804 8.155853 4.394665 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899152 8.925836 3.349426 7.712849 8.199221 37 H 6.919664 9.125054 4.072029 5.633690 8.124419 38 H 8.103961 10.335579 5.833618 3.490935 9.145913 39 H 6.619662 8.676754 4.888204 3.492330 7.480680 40 H 5.115272 7.205749 2.520767 5.645354 6.206776 41 H 4.181903 4.544951 4.920265 10.692397 4.576221 42 H 7.113282 6.226660 8.275345 14.906663 7.112561 43 H 6.704518 6.077656 7.445161 14.691757 6.963792 44 H 3.259599 3.955548 4.080063 10.965155 4.116279 45 H 2.520737 4.186082 2.760405 9.208929 3.749351 46 H 5.634850 6.959438 2.985559 9.629301 6.662824 47 H 6.634150 7.914825 3.468628 10.540057 7.738668 48 H 6.076904 6.932241 4.175805 11.318459 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379850 1.552341 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883190 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965566 2.518999 1.503243 2.479218 17 C 7.206973 4.782699 4.811620 3.912248 4.669264 18 C 6.669428 4.379727 4.263874 3.667462 4.342952 19 C 10.374484 8.959073 8.918725 8.913585 9.256463 20 C 7.386163 5.359544 5.275985 4.929740 5.473938 21 C 8.379416 6.405368 6.522832 6.142212 6.763188 22 C 9.258883 7.483826 7.588411 7.339771 7.878742 23 C 9.256713 7.670925 7.619977 7.537287 7.927649 24 C 8.367797 6.824711 6.587813 6.593384 6.867915 25 C 7.390161 5.626423 5.332660 5.231825 5.558185 26 C 3.299739 2.514497 1.523586 2.534748 2.994840 27 C 3.724033 3.582630 2.532698 3.619724 3.661315 28 C 4.385378 4.722797 3.806959 4.766750 4.653906 29 C 4.687411 5.081947 4.350881 5.121834 5.093091 30 C 4.351610 4.392888 3.848361 4.420315 4.634197 31 C 3.660612 3.108405 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211544 6.628245 7.627540 33 H 1.081162 2.855914 3.585492 4.860574 5.904332 34 H 4.397145 2.661770 1.921872 2.470083 3.062076 35 H 4.899176 2.735812 2.167487 1.093491 2.153882 36 H 8.125476 5.740527 5.870905 4.948537 5.668858 37 H 8.625199 6.561854 6.816845 6.309130 7.040317 38 H 10.098576 8.346846 8.551272 8.271039 8.857017 39 H 8.614920 7.279883 6.928019 7.069131 7.210638 40 H 6.837046 5.136327 4.614000 4.607219 4.787277 41 H 4.018556 3.823989 2.724626 3.859935 3.813266 42 H 5.519592 6.129949 5.434746 6.172661 6.057181 43 H 4.996915 5.073692 4.697673 5.095519 5.347369 44 H 2.718996 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068697 4.220178 2.783011 2.168403 1.092503 47 H 6.834470 4.707050 3.511151 2.170146 1.092913 48 H 5.862972 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594643 2.534336 1.468775 4.227269 0.000000 21 C 4.719460 3.025722 2.501354 3.715882 1.402402 22 C 5.975354 4.403165 3.772238 2.451087 2.423364 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942212 3.762446 2.451167 2.423812 25 C 4.158058 3.762400 2.485252 3.716587 1.401812 26 C 3.860725 6.240627 5.749207 10.281013 6.755769 27 C 4.868254 7.229969 6.544738 10.512120 7.359888 28 C 6.122595 8.522756 7.897413 11.846384 8.739472 29 C 6.573672 8.983923 8.545614 12.897761 9.538755 30 C 5.869175 8.214649 7.958925 12.719560 9.088157 31 C 4.527893 6.852973 6.606902 11.479948 7.760434 32 H 6.768164 7.946684 7.060850 8.904211 7.157133 33 H 5.721264 7.616384 7.214065 11.287719 8.079081 34 H 2.423306 4.170789 3.155574 7.093345 3.768570 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603775 2.939257 37 H 4.825942 2.737557 2.728299 4.581537 2.162646 38 H 6.862950 5.066131 4.646251 2.673963 3.406732 39 H 6.183335 5.881619 4.632053 2.674489 3.407301 40 H 3.779796 4.033583 2.685856 4.591069 2.151789 41 H 4.885018 7.125780 6.264779 9.746489 6.893090 42 H 7.638027 10.050817 9.622184 13.915192 10.609145 43 H 6.515047 8.776705 8.662097 13.614898 9.866103 44 H 3.376764 5.133204 5.001435 9.872518 6.121809 45 H 2.554186 3.920959 3.532049 8.118885 4.475631 46 H 2.763856 4.791714 4.182508 8.565530 5.078148 47 H 2.689338 4.480388 4.393030 9.430217 5.579035 48 H 3.434342 5.703694 5.399226 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789240 2.410066 1.385614 0.000000 26 C 8.029979 9.070161 9.021931 7.912581 6.702582 27 C 8.693275 9.599859 9.351821 8.128862 7.044974 28 C 10.076034 10.982762 10.710324 9.465536 8.406246 29 C 10.839045 11.845422 11.699222 10.509088 9.368447 30 C 10.323061 11.429462 11.446178 10.350714 9.120960 31 C 8.969713 10.100024 10.178246 9.135205 7.873579 32 H 7.940308 8.389104 8.111439 7.339782 6.831410 33 H 9.098735 10.063314 10.119531 9.214524 8.156710 34 H 5.101021 5.995357 5.840102 4.722195 3.528029 35 H 6.800800 8.069983 8.397424 7.540832 6.166302 36 H 2.928284 4.248910 5.272151 5.287073 4.290800 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873831 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244100 9.036030 8.656745 7.381717 6.399155 42 H 11.916333 12.911659 12.736541 11.525829 10.407188 43 H 11.054657 12.213259 12.312931 11.263316 10.000923 44 H 7.088648 8.245733 8.555082 7.776945 6.541097 45 H 5.419293 6.517969 6.812278 6.091280 4.901652 46 H 6.433229 7.420227 7.299545 6.144499 4.914654 47 H 6.774057 7.930414 8.086466 7.124128 5.812677 48 H 7.825987 8.928258 8.927686 7.816101 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616959 5.600296 6.417965 7.181077 7.194820 33 H 3.148141 3.671620 4.080222 4.070577 3.593786 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294819 8.306224 9.593913 10.024532 9.210575 37 H 8.335460 9.139995 10.509792 11.159188 10.518749 38 H 10.049584 10.624853 12.009969 12.843253 12.381185 39 H 8.134048 8.165219 9.447492 10.583506 10.567198 40 H 5.881325 6.107102 7.445911 8.457175 8.301706 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486553 5.711445 6.135349 5.431478 46 H 3.321363 3.651454 4.732490 5.438034 5.221048 47 H 4.004021 4.723061 5.635190 5.956283 5.402154 48 H 2.662842 3.187460 3.923778 4.232156 3.844606 31 32 33 34 35 31 C 0.000000 32 H 6.462114 0.000000 33 H 3.094451 4.161893 0.000000 34 H 4.431156 5.026033 4.972615 0.000000 35 H 2.829465 7.117589 4.766396 3.474561 0.000000 36 H 7.850883 8.751905 8.539392 5.213391 5.205143 37 H 9.141975 8.403522 9.278424 5.631084 6.814892 38 H 11.035680 9.149382 10.906121 7.019999 8.938925 39 H 9.429198 7.385934 9.487607 5.010152 8.078577 40 H 7.113746 6.459369 7.565834 2.740021 5.624277 41 H 3.368894 5.262465 4.235558 3.170676 4.520368 42 H 3.389605 7.960993 4.837551 6.929719 6.060491 43 H 2.135754 7.984221 4.096514 6.552614 4.572663 44 H 2.806490 5.154002 2.676847 3.641807 2.556951 45 H 4.104420 4.599067 3.786388 2.555047 3.024808 46 H 4.246073 7.405855 6.245112 2.639479 3.062180 47 H 4.424373 8.587221 6.821979 3.870947 2.512267 48 H 3.062521 7.870432 5.725278 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305441 0.000000 38 H 4.707933 2.456661 0.000000 39 H 6.301650 4.959094 4.305496 0.000000 40 H 4.763471 4.299951 4.958049 2.472598 0.000000 41 H 8.202800 8.801679 10.082792 7.316139 5.416143 42 H 11.087535 12.242316 13.914794 11.558726 9.475757 43 H 9.723463 11.167156 13.133756 11.532014 9.223400 44 H 6.023868 7.103710 9.055085 8.290314 6.096520 45 H 4.826101 5.525934 7.338673 6.660615 4.587103 46 H 5.803120 6.868271 8.444909 6.372323 4.036988 47 H 5.371092 6.958210 8.858578 7.544116 5.157643 48 H 6.700425 8.105731 9.917365 8.081588 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562594 7.194356 6.082831 1.772391 0.000000 46 H 3.490517 6.393196 6.056325 4.762128 4.404015 47 H 4.891510 6.870245 5.982049 4.903854 4.822663 48 H 3.550619 5.129051 4.541981 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595022411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000028 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2281 256. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000061 0.000000612 0.000000203 2 9 0.000000293 0.000001075 0.000000658 3 9 -0.000000349 0.000000505 -0.000000043 4 8 -0.000000150 -0.000000009 -0.000000166 5 7 0.000000666 -0.000000106 0.000000256 6 7 0.000000745 -0.000000558 0.000000430 7 7 0.000000759 -0.000000496 0.000000463 8 7 -0.000000270 0.000000032 -0.000000117 9 7 -0.000000487 -0.000002021 -0.000001154 10 6 0.000000832 -0.000000755 0.000000311 11 6 0.000000855 0.000000128 0.000000613 12 6 0.000000425 0.000000091 0.000000383 13 6 0.000000102 0.000000328 0.000000164 14 6 -0.000000111 0.000000648 0.000000150 15 6 -0.000000536 0.000000758 -0.000000085 16 6 -0.000000035 0.000000357 0.000000003 17 6 -0.000000023 0.000000165 0.000000002 18 6 -0.000000148 -0.000000176 -0.000000050 19 6 -0.000000223 -0.000001828 -0.000000800 20 6 -0.000000217 -0.000000516 -0.000000304 21 6 -0.000000102 -0.000000704 -0.000000454 22 6 -0.000000206 -0.000001059 -0.000000554 23 6 -0.000000409 -0.000001277 -0.000000755 24 6 -0.000000488 -0.000001119 -0.000000904 25 6 -0.000000408 -0.000000750 -0.000000551 26 6 0.000000029 0.000000568 0.000000220 27 6 -0.000000148 0.000000425 0.000000046 28 6 -0.000000142 0.000000587 0.000000163 29 6 -0.000000026 0.000001007 0.000000341 30 6 0.000000140 0.000001130 0.000000507 31 6 0.000000166 0.000000889 0.000000489 32 1 0.000000892 -0.000001031 0.000000249 33 1 0.000000849 0.000000212 0.000000727 34 1 -0.000000175 -0.000000104 -0.000000126 35 1 -0.000000023 0.000000894 0.000000320 36 1 0.000000010 0.000000128 0.000000048 37 1 0.000000065 -0.000000543 -0.000000188 38 1 -0.000000044 -0.000001247 -0.000000510 39 1 -0.000000570 -0.000001322 -0.000000916 40 1 -0.000000495 -0.000000614 -0.000000579 41 1 -0.000000262 0.000000160 -0.000000137 42 1 -0.000000045 0.000001136 0.000000406 43 1 0.000000234 0.000001405 0.000000729 44 1 0.000000584 0.000000447 0.000000549 45 1 0.000000461 0.000000037 0.000000391 46 1 -0.000000693 0.000000546 -0.000000291 47 1 -0.000000691 0.000000977 -0.000000111 48 1 -0.000000570 0.000000989 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000044 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -4.23D-11 DEPred=-1.66D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.00009799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971150D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 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D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.722983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976631 6.695423 2 9 0 -1.994689 10.815157 2.800201 3 9 0 2.387075 9.360044 -0.035989 4 8 0 1.081034 8.426379 4.479690 5 7 0 1.111801 11.204133 5.090489 6 7 0 2.122537 10.931643 5.940625 7 7 0 2.691101 12.623261 4.552738 8 7 0 -0.489727 7.380864 6.490460 9 7 0 3.765535 4.212350 11.970362 10 6 0 3.042676 11.807427 5.578792 11 6 0 1.467793 12.209657 4.271996 12 6 0 -0.110349 10.433934 5.116217 13 6 0 -0.055247 9.193683 4.184282 14 6 0 -1.352903 8.342864 4.379060 15 6 0 -1.366160 7.118963 3.456169 16 6 0 -1.476038 7.894209 5.808496 17 6 0 -2.183964 7.277356 8.050534 18 6 0 -0.864696 7.031785 7.769193 19 6 0 2.980424 4.692417 11.260084 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115384 6.360278 10.059254 22 6 0 0.815466 5.786631 10.908686 23 6 0 2.015173 5.282114 10.387268 24 6 0 2.268685 5.360138 9.011575 25 6 0 1.328050 5.933149 8.170867 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185423 9.289385 1.978350 28 6 0 1.299989 9.719850 0.665842 29 6 0 0.336208 10.505669 0.054437 30 6 0 -0.782281 10.869043 0.796883 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000107 11.862392 6.079605 33 1 0 0.813053 12.606184 3.508455 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977339 4.142493 36 1 0 -2.733959 7.070006 8.957329 37 1 0 -1.029269 6.766956 10.479615 38 1 0 0.623747 5.734117 11.974932 39 1 0 3.197066 4.969500 8.608824 40 1 0 1.518899 5.987253 7.104934 41 1 0 1.958327 8.675354 2.423475 42 1 0 0.459789 10.823367 -0.974723 43 1 0 -1.569053 11.481933 0.371089 44 1 0 -0.941551 11.084405 4.839246 45 1 0 -0.251308 10.109639 6.148737 46 1 0 -0.485287 6.498879 3.638159 47 1 0 -2.260635 6.517198 3.635757 48 1 0 -1.365683 7.427311 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441390 3.879046 5.595334 2.844282 0.000000 6 N 5.931243 5.179515 6.185452 3.081462 1.348543 7 N 7.626792 5.319516 5.638921 4.495717 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375180 9 N 9.342804 12.683418 13.135881 9.004152 10.161692 10 C 7.211650 5.837826 6.159972 4.060486 2.081029 11 C 6.590647 4.012429 5.246343 3.808663 1.344522 12 C 4.083913 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712548 3.806204 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333866 9.519655 4.973067 5.919756 18 C 2.540638 6.346784 8.770158 4.068364 5.337647 19 C 8.183164 11.567598 12.236833 7.970189 9.162866 20 C 3.979676 7.629914 9.467179 4.744727 6.048311 21 C 4.695248 8.721903 10.824732 6.068915 7.046811 22 C 6.069246 9.946385 11.620032 6.954911 7.955411 23 C 6.759228 10.210639 11.198755 6.757107 7.996390 24 C 6.292591 9.301331 9.893011 5.599137 7.132010 25 C 4.977814 7.982396 8.956429 4.461166 6.108909 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602182 1.352672 4.066159 3.684594 3.674991 32 H 7.998998 6.912942 6.801773 4.784026 3.123134 33 H 6.771953 3.404822 5.057475 4.299521 2.134907 34 H 4.096822 4.775337 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225200 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036818 6.843488 37 H 4.419105 8.734607 11.356647 6.573140 7.301739 38 H 6.765908 10.809665 12.669606 7.977221 8.806522 39 H 7.118194 9.739925 9.729633 5.785962 7.456384 40 H 4.922000 7.361025 7.944950 3.610121 5.607099 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364209 2.554670 4.507669 5.765411 5.434785 44 H 4.146798 2.310692 6.149885 3.359350 2.072127 45 H 3.494272 3.840550 6.765633 2.719231 2.043495 46 H 4.204409 4.648734 5.471389 2.622364 5.176811 47 H 3.462212 4.386494 6.569984 3.940044 5.954572 48 H 4.608838 3.468012 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442328 6.430798 0.000000 9 N 9.176386 11.265832 7.627323 0.000000 10 C 1.320824 1.357194 5.736154 9.952883 0.000000 11 C 2.201438 1.321502 5.663101 11.335844 2.085608 12 C 2.431695 3.599830 3.369527 10.035431 3.470162 13 C 3.293629 4.409104 2.965391 10.001754 4.286426 14 C 4.606403 5.891174 2.475586 10.044272 5.723956 15 C 5.734113 6.925397 3.169171 10.357324 6.776802 16 C 4.710967 6.426967 1.304380 8.888125 5.982041 17 C 6.029219 8.036139 2.305425 7.756020 7.344986 18 C 5.241766 7.365723 1.377540 6.858430 6.547684 19 C 8.243820 10.390885 6.482208 1.162479 9.105181 20 C 5.630252 7.867192 2.461140 5.389747 6.854092 21 C 6.547425 8.799036 3.730687 4.829850 7.727828 22 C 7.270572 9.521323 4.875021 3.508335 8.343753 23 C 7.190364 9.401651 5.085704 2.591206 8.170490 24 C 6.363471 8.533030 4.248316 3.508902 7.345106 25 C 5.530835 7.726989 2.867744 4.831009 6.645746 26 C 4.018066 4.363503 4.421553 11.335315 4.647513 27 C 4.390310 4.473173 5.177617 11.501025 4.770022 28 C 5.474337 5.047074 6.526876 12.814196 5.615337 29 C 6.166006 5.501312 7.202011 13.905229 6.287928 30 C 5.907620 5.408153 6.683547 13.778274 6.194959 31 C 4.902424 4.858702 5.358713 12.559588 5.424182 32 H 2.100209 2.150289 6.357005 9.658114 1.081901 33 H 3.230214 2.148926 6.155774 12.279147 3.145715 34 H 3.253736 5.037948 1.905806 8.155855 4.394676 35 H 5.082963 6.123447 3.320573 10.941008 6.138305 36 H 6.899152 8.925824 3.349426 7.712845 8.199218 37 H 6.919605 9.124984 4.072020 5.633692 8.124355 38 H 8.103920 10.335532 5.833613 3.490935 9.145869 39 H 6.619747 8.676860 4.888209 3.492330 7.480787 40 H 5.115368 7.205856 2.520775 5.645355 6.206886 41 H 4.181884 4.544963 4.920268 10.692402 4.576212 42 H 7.113262 6.226653 8.275346 14.906667 7.112541 43 H 6.704505 6.077642 7.445160 14.691759 6.963775 44 H 3.259602 3.955543 4.080058 10.965154 4.116279 45 H 2.520742 4.186082 2.760404 9.208928 3.749354 46 H 5.634847 6.959451 2.985554 9.629293 6.662827 47 H 6.634149 7.914831 3.468625 10.540052 7.738670 48 H 6.076896 6.932246 4.175802 11.318453 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206960 4.782685 4.811616 3.912248 4.669270 18 C 6.669426 4.379719 4.263871 3.667461 4.342953 19 C 10.374504 8.959074 8.918726 8.913584 9.256458 20 C 7.386167 5.359539 5.275984 4.929740 5.473937 21 C 8.379382 6.405335 6.522814 6.142207 6.763193 22 C 9.258858 7.483800 7.588396 7.339766 7.878745 23 C 9.256729 7.670924 7.619977 7.537286 7.927645 24 C 8.367852 6.824736 6.587828 6.593386 6.867904 25 C 7.390215 5.626450 5.332678 5.231828 5.558174 26 C 3.299747 2.514497 1.523586 2.534748 2.994842 27 C 3.724049 3.582629 2.532698 3.619725 3.661319 28 C 4.385390 4.722796 3.806958 4.766751 4.653910 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420315 4.634200 31 C 3.660611 3.108406 2.562015 3.123686 3.613628 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585506 4.860578 5.904345 34 H 4.397162 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125458 5.740512 5.870901 4.948538 5.668865 37 H 8.625129 6.561797 6.816813 6.309119 7.040326 38 H 10.098528 8.346805 8.551249 8.271032 8.857023 39 H 8.615007 7.279927 6.928047 7.069137 7.210623 40 H 6.837139 5.136382 4.614037 4.607227 4.787256 41 H 4.018576 3.823988 2.724626 3.859937 3.813269 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996908 5.073693 4.697673 5.095518 5.347372 44 H 2.718989 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068712 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281015 6.755768 27 C 4.868256 7.229969 6.544739 10.512124 7.359889 28 C 6.122596 8.522756 7.897414 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214644 7.958923 12.719562 9.088156 31 C 4.527891 6.852968 6.606899 11.479949 7.760431 32 H 6.768171 7.946688 7.060862 8.904250 7.157153 33 H 5.721261 7.616363 7.214059 11.287735 8.079082 34 H 2.423307 4.170788 3.155574 7.093347 3.768570 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632052 2.674488 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050815 9.622184 13.915195 10.609145 43 H 6.515045 8.776699 8.662094 13.614899 9.866101 44 H 3.376755 5.133184 5.001422 9.872516 6.121800 45 H 2.554184 3.920945 3.532039 8.118883 4.475623 46 H 2.763856 4.791720 4.182509 8.565524 5.078146 47 H 2.689340 4.480399 4.393033 9.430212 5.579036 48 H 3.434342 5.703699 5.399226 10.233802 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029963 9.070147 9.021932 7.912597 6.702599 27 C 8.693261 9.599847 9.351824 8.128880 7.044993 28 C 10.076021 10.982751 10.710327 9.465554 8.406264 29 C 10.839030 11.845410 11.699224 10.509104 9.368464 30 C 10.323044 11.429448 11.446179 10.350729 9.120975 31 C 8.969696 10.100009 10.178246 9.135220 7.873594 32 H 7.940286 8.389090 8.111472 7.339862 6.831485 33 H 9.098698 10.063286 10.119543 9.214573 8.156758 34 H 5.101007 5.995346 5.840103 4.722211 3.528049 35 H 6.800794 8.069978 8.397423 7.540836 6.166307 36 H 2.928291 4.248914 5.272147 5.287063 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036020 8.656749 7.381737 6.399176 42 H 11.916318 12.911647 12.736543 11.525846 10.407205 43 H 11.054639 12.213245 12.312931 11.263330 10.000937 44 H 7.088612 8.245704 8.555077 7.776964 6.541118 45 H 5.419255 6.517938 6.812274 6.091302 4.901678 46 H 6.433234 7.420230 7.299540 6.144484 4.914639 47 H 6.774072 7.930424 8.086462 7.124111 5.812658 48 H 7.825989 8.928259 8.927681 7.816092 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616946 5.600278 6.417941 7.181052 7.194800 33 H 3.148162 3.671653 4.080255 4.070600 3.593797 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593913 10.024530 9.210571 37 H 8.335430 9.139968 10.509765 11.159159 10.518718 38 H 10.049562 10.624833 12.009950 12.843232 12.381162 39 H 8.134077 8.165250 9.447523 10.583535 10.567225 40 H 5.881360 6.107140 7.445946 8.457207 8.301736 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651461 4.732497 5.438041 5.221053 47 H 4.004023 4.723064 5.635194 5.956286 5.402156 48 H 2.662844 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462099 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026043 4.972635 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850878 8.751908 8.539367 5.213390 5.205144 37 H 9.141943 8.403462 9.278351 5.631058 6.814880 38 H 11.035657 9.149341 10.906070 7.019981 8.938918 39 H 9.429224 7.386054 9.487688 5.010179 8.078585 40 H 7.113777 6.459486 7.565919 2.740066 5.624286 41 H 3.368894 5.262449 4.235594 3.170677 4.520368 42 H 3.389605 7.960966 4.837574 6.929719 6.060490 43 H 2.135754 7.984200 4.096515 6.552614 4.572660 44 H 2.806492 5.154002 2.676836 3.641806 2.556948 45 H 4.104422 4.599071 3.786382 2.555045 3.024813 46 H 4.246076 7.405855 6.245133 2.639474 3.062180 47 H 4.424373 8.587222 6.821987 3.870945 2.512267 48 H 3.062524 7.870425 5.725294 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301638 4.959095 4.305496 0.000000 40 H 4.763457 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801654 10.082774 7.316172 5.416184 42 H 11.087534 12.242288 13.914774 11.558755 9.475789 43 H 9.723457 11.167124 13.133733 11.532040 9.223428 44 H 6.023847 7.103649 9.055041 8.290352 6.096566 45 H 4.826086 5.525871 7.338628 6.660656 4.587157 46 H 5.803127 6.868282 8.444916 6.372302 4.036961 47 H 5.371105 6.958235 8.858596 7.544089 5.157607 48 H 6.700432 8.105736 9.917368 8.081575 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194356 6.082833 1.772392 0.000000 46 H 3.490523 6.393203 6.056329 4.762125 4.404013 47 H 4.891514 6.870249 5.982050 4.903850 4.822664 48 H 3.550620 5.129055 4.541985 4.412030 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592941200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000028 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2938 2798. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 975. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000081 0.000000613 0.000000237 2 9 0.000000338 0.000001062 0.000000626 3 9 -0.000000287 0.000000460 -0.000000065 4 8 -0.000000100 -0.000000014 -0.000000008 5 7 0.000000725 -0.000000211 0.000000675 6 7 0.000000414 -0.000000415 -0.000000077 7 7 0.000001271 -0.000000240 0.000000533 8 7 -0.000000227 0.000000039 -0.000000128 9 7 -0.000000484 -0.000002015 -0.000001152 10 6 0.000000829 -0.000000754 0.000000465 11 6 0.000000565 -0.000000413 0.000000555 12 6 0.000000527 0.000000334 0.000000417 13 6 -0.000000040 0.000000361 0.000000140 14 6 -0.000000202 0.000000614 0.000000096 15 6 -0.000000552 0.000000817 -0.000000094 16 6 0.000000011 0.000000327 0.000000218 17 6 -0.000000098 0.000000136 0.000000074 18 6 -0.000000068 -0.000000025 -0.000000426 19 6 -0.000000280 -0.000001785 -0.000000846 20 6 -0.000000213 -0.000000555 -0.000000397 21 6 -0.000000115 -0.000000732 -0.000000281 22 6 -0.000000242 -0.000001111 -0.000000490 23 6 -0.000000343 -0.000001303 -0.000000826 24 6 -0.000000400 -0.000001114 -0.000000788 25 6 -0.000000397 -0.000000707 -0.000000612 26 6 -0.000000008 0.000000556 0.000000240 27 6 -0.000000174 0.000000420 0.000000093 28 6 -0.000000192 0.000000668 0.000000098 29 6 -0.000000042 0.000000968 0.000000369 30 6 0.000000120 0.000001126 0.000000573 31 6 0.000000181 0.000000915 0.000000456 32 1 0.000000927 -0.000001010 0.000000249 33 1 0.000000814 0.000000283 0.000000627 34 1 -0.000000112 -0.000000135 -0.000000184 35 1 -0.000000014 0.000000860 0.000000337 36 1 -0.000000067 0.000000137 0.000000032 37 1 0.000000037 -0.000000613 -0.000000183 38 1 -0.000000080 -0.000001285 -0.000000527 39 1 -0.000000562 -0.000001264 -0.000000925 40 1 -0.000000454 -0.000000571 -0.000000544 41 1 -0.000000247 0.000000129 -0.000000131 42 1 -0.000000053 0.000001140 0.000000402 43 1 0.000000258 0.000001401 0.000000717 44 1 0.000000581 0.000000407 0.000000631 45 1 0.000000466 0.000000012 0.000000265 46 1 -0.000000683 0.000000531 -0.000000286 47 1 -0.000000674 0.000000984 -0.000000114 48 1 -0.000000575 0.000000972 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000063 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 3.27D-11 DEPred=-1.72D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.67296225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 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0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.241054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964496 7.976623 6.695425 2 9 0 -1.994688 10.815171 2.800202 3 9 0 2.387056 9.360019 -0.035998 4 8 0 1.081027 8.426382 4.479689 5 7 0 1.111816 11.204126 5.090489 6 7 0 2.122535 10.931637 5.940644 7 7 0 2.691146 12.623217 4.552732 8 7 0 -0.489729 7.380877 6.490464 9 7 0 3.765550 4.212378 11.970363 10 6 0 3.042693 11.807399 5.578807 11 6 0 1.467836 12.209626 4.271979 12 6 0 -0.110345 10.433943 5.116213 13 6 0 -0.055253 9.193688 4.184281 14 6 0 -1.352911 8.342876 4.379066 15 6 0 -1.366179 7.118976 3.456173 16 6 0 -1.476043 7.894219 5.808502 17 6 0 -2.183971 7.277346 8.050532 18 6 0 -0.864699 7.031786 7.769194 19 6 0 2.980436 4.692438 11.260085 20 6 0 0.122870 6.437172 8.679381 21 6 0 -0.115416 6.360213 10.059246 22 6 0 0.815438 5.786571 10.908678 23 6 0 2.015180 5.282129 10.387269 24 6 0 2.268723 5.360221 9.011585 25 6 0 1.328083 5.933225 8.170877 26 6 0 0.069016 9.646631 2.734897 27 6 0 1.185411 9.289375 1.978345 28 6 0 1.299975 9.719835 0.665835 29 6 0 0.336198 10.505659 0.054431 30 6 0 -0.782287 10.869043 0.796880 31 6 0 -0.894954 10.438602 2.108465 32 1 0 4.000118 11.862360 6.079634 33 1 0 0.813114 12.606147 3.508420 34 1 0 0.897906 7.979770 5.329481 35 1 0 -2.211512 8.977355 4.142503 36 1 0 -2.733968 7.069990 8.957325 37 1 0 -1.029331 6.766830 10.479602 38 1 0 0.623693 5.734003 11.974917 39 1 0 3.197131 4.969640 8.608841 40 1 0 1.518958 5.987380 7.104952 41 1 0 1.958312 8.675340 2.423469 42 1 0 0.459777 10.823353 -0.974730 43 1 0 -1.569056 11.481937 0.371087 44 1 0 -0.941538 11.084423 4.839239 45 1 0 -0.251310 10.109651 6.148734 46 1 0 -0.485307 6.498888 3.638158 47 1 0 -2.260655 6.517215 3.635766 48 1 0 -1.365707 7.427324 2.407834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916364 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634439 4.241110 4.792580 0.000000 5 N 5.441407 3.879055 5.595341 2.844273 0.000000 6 N 5.931246 5.179524 6.185484 3.081466 1.348543 7 N 7.626812 5.319533 5.638916 4.495692 2.190271 8 N 2.553702 5.260923 7.401866 2.757458 4.375170 9 N 9.342807 12.683417 13.135873 9.004148 10.161669 10 C 7.211657 5.837840 6.159998 4.060477 2.081029 11 C 6.590673 4.012444 5.246322 3.808635 1.344522 12 C 4.083933 3.009982 5.825428 2.419676 1.444825 13 C 4.031226 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874923 2.437448 3.842883 15 C 3.712536 3.806202 5.595025 2.957314 5.049742 16 C 1.734623 4.225022 7.157533 2.930452 4.262398 17 C 1.713046 6.333877 9.519653 4.973069 5.919769 18 C 2.540639 6.346791 8.770155 4.068365 5.337648 19 C 8.183166 11.567598 12.236826 7.970186 9.162845 20 C 3.979676 7.629919 9.467175 4.744726 6.048306 21 C 4.695246 8.721928 10.824748 6.068936 7.046853 22 C 6.069245 9.946406 11.620045 6.954929 7.955442 23 C 6.759230 10.210640 11.198749 6.757105 7.996374 24 C 6.292594 9.301313 9.892985 5.599111 7.131946 25 C 4.977818 7.982378 8.956403 4.461137 6.108843 26 C 5.260884 2.372472 3.623992 2.357430 3.010321 27 C 6.418402 3.621675 2.346598 2.648089 3.654740 28 C 7.588178 4.075548 1.343050 4.033167 4.670769 29 C 7.835394 3.614981 2.350891 4.945813 5.143084 30 C 6.922497 2.342247 3.607710 4.796000 4.704783 31 C 5.602191 1.352672 4.066159 3.684594 3.674999 32 H 7.998999 6.912957 6.801811 4.784021 3.123135 33 H 6.771988 3.404838 5.057424 4.299486 2.134907 34 H 4.096823 4.775338 5.736813 0.977314 3.240270 35 H 2.843564 2.286121 6.225202 3.355306 4.111167 36 H 2.447718 7.244520 10.599480 6.036821 6.843504 37 H 4.419102 8.734653 11.356680 6.573179 7.301825 38 H 6.765906 10.809698 12.669630 7.977248 8.806580 39 H 7.118199 9.739892 9.729589 5.785919 7.456283 40 H 4.922008 7.360988 7.944902 3.610058 5.606984 41 H 6.555292 4.510767 2.588742 2.249367 3.771513 42 H 8.869092 4.502731 2.595567 5.990168 6.112039 43 H 7.364219 2.554670 4.507669 5.765411 5.434796 44 H 4.146830 2.310691 6.149882 3.359350 2.072129 45 H 3.494289 3.840545 6.765636 2.719233 2.043494 46 H 4.204398 4.648731 5.471377 2.622367 5.176807 47 H 3.462192 4.386494 6.569978 3.940046 5.954571 48 H 4.608827 3.468007 4.877587 3.358155 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442311 6.430778 0.000000 9 N 9.176353 11.265781 7.627324 0.000000 10 C 1.320824 1.357194 5.736133 9.952831 0.000000 11 C 2.201438 1.321502 5.663087 11.335810 2.085608 12 C 2.431694 3.599831 3.369527 10.035427 3.470161 13 C 3.293635 4.409096 2.965390 10.001752 4.286427 14 C 4.606402 5.891170 2.475586 10.044274 5.723953 15 C 5.734117 6.925388 3.169176 10.357334 6.776801 16 C 4.710959 6.426963 1.304380 8.888126 5.982033 17 C 6.029218 8.036151 2.305425 7.756023 7.344986 18 C 5.241755 7.365716 1.377540 6.858432 6.547670 19 C 8.243788 10.390839 6.482209 1.162479 9.105134 20 C 5.630235 7.867174 2.461140 5.389748 6.854068 21 C 6.547460 8.799075 3.730693 4.829850 7.727860 22 C 7.270596 9.521348 4.875026 3.508335 8.343773 23 C 7.190336 9.401613 5.085705 2.591206 8.170449 24 C 6.363390 8.532932 4.248313 3.508903 7.345005 25 C 5.530752 7.726896 2.867739 4.831009 6.645648 26 C 4.018084 4.363503 4.421552 11.335312 4.647526 27 C 4.390335 4.473165 5.177614 11.501019 4.770039 28 C 5.474366 5.047073 6.526873 12.814191 5.615361 29 C 6.166033 5.501322 7.202010 13.905225 6.287955 30 C 5.907641 5.408169 6.683547 13.778270 6.194983 31 C 4.902440 4.858713 5.358713 12.559585 5.424200 32 H 2.100209 2.150289 6.356980 9.658050 1.081901 33 H 3.230214 2.148926 6.155765 12.279117 3.145715 34 H 3.253730 5.037922 1.905803 8.155853 4.394659 35 H 5.082961 6.123452 3.320572 10.941008 6.138305 36 H 6.899152 8.925841 3.349426 7.712851 8.199222 37 H 6.919683 9.125076 4.072032 5.633691 8.124439 38 H 8.103972 10.335592 5.833620 3.490935 9.145923 39 H 6.619625 8.676709 4.888202 3.492331 7.480635 40 H 5.115232 7.205706 2.520764 5.645355 6.206731 41 H 4.181909 4.544946 4.920264 10.692395 4.576225 42 H 7.113290 6.226665 8.275345 14.906662 7.112571 43 H 6.704524 6.077664 7.445161 14.691756 6.963800 44 H 3.259598 3.955550 4.080065 10.965154 4.116280 45 H 2.520734 4.186082 2.760404 9.208928 3.749349 46 H 5.634851 6.959433 2.985561 9.629307 6.662822 47 H 6.634150 7.914823 3.468630 10.540063 7.738667 48 H 6.076906 6.932240 4.175807 11.318464 6.976684 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379847 1.552342 0.000000 14 C 4.787467 2.541637 1.563886 0.000000 15 C 5.883187 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965568 2.518999 1.503243 2.479217 17 C 7.206979 4.782704 4.811622 3.912248 4.669261 18 C 6.669427 4.379729 4.263874 3.667462 4.342952 19 C 10.374473 8.959071 8.918725 8.913586 9.256467 20 C 7.386159 5.359545 5.275986 4.929741 5.473940 21 C 8.379426 6.405379 6.522838 6.142214 6.763187 22 C 9.258889 7.483835 7.588416 7.339772 7.878742 23 C 9.256704 7.670924 7.619976 7.537288 7.927653 24 C 8.367774 6.824701 6.587807 6.593383 6.867921 25 C 7.390139 5.626412 5.332653 5.231824 5.558191 26 C 3.299737 2.514497 1.523586 2.534747 2.994839 27 C 3.724028 3.582630 2.532698 3.619724 3.661313 28 C 4.385375 4.722797 3.806959 4.766749 4.653904 29 C 4.687411 5.081947 4.350881 5.121834 5.093089 30 C 4.351613 4.392888 3.848361 4.420315 4.634196 31 C 3.660614 3.108405 2.562015 3.123687 3.613625 32 H 3.130601 4.456955 5.211544 6.628244 7.627540 33 H 1.081162 2.855914 3.585488 4.860573 5.904328 34 H 4.397137 2.661770 1.921872 2.470083 3.062078 35 H 4.899178 2.735812 2.167487 1.093491 2.153882 36 H 8.125483 5.740533 5.870908 4.948536 5.668855 37 H 8.625222 6.561874 6.816856 6.309134 7.040314 38 H 10.098590 8.346859 8.551280 8.271041 8.857016 39 H 8.614884 7.279866 6.928009 7.069130 7.210647 40 H 6.837010 5.136306 4.613986 4.607217 4.787286 41 H 4.018549 3.823990 2.724626 3.859934 3.813265 42 H 5.519592 6.129949 5.434746 6.172660 6.057179 43 H 4.996919 5.073692 4.697673 5.095519 5.347368 44 H 2.718998 1.091202 2.188458 2.810172 4.221132 45 H 3.299631 1.091391 2.176350 2.732534 4.175757 46 H 6.068692 4.220178 2.783011 2.168403 1.092503 47 H 6.834468 4.707050 3.511151 2.170146 1.092913 48 H 5.862970 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430719 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735074 6.607122 5.695957 0.000000 20 C 3.594643 2.534336 1.468775 4.227270 0.000000 21 C 4.719461 3.025720 2.501355 3.715882 1.402402 22 C 5.975354 4.403164 3.772238 2.451087 2.423365 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942213 3.762446 2.451167 2.423813 25 C 4.158057 3.762401 2.485252 3.716588 1.401812 26 C 3.860725 6.240628 5.749207 10.281013 6.755769 27 C 4.868254 7.229969 6.544738 10.512119 7.359887 28 C 6.122594 8.522757 7.897413 11.846383 8.739471 29 C 6.573672 8.983924 8.545614 12.897760 9.538755 30 C 5.869176 8.214650 7.958926 12.719559 9.088157 31 C 4.527893 6.852975 6.606903 11.479947 7.760434 32 H 6.768160 7.946681 7.060842 8.904190 7.157121 33 H 5.721266 7.616392 7.214066 11.287709 8.079079 34 H 2.423306 4.170789 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215238 6.603776 2.939257 37 H 4.825944 2.737554 2.728299 4.581537 2.162646 38 H 6.862951 5.066130 4.646251 2.673963 3.406733 39 H 6.183334 5.881621 4.632053 2.674489 3.407302 40 H 3.779795 4.033585 2.685856 4.591070 2.151790 41 H 4.885017 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050817 9.622184 13.915191 10.609144 43 H 6.515048 8.776707 8.662098 13.614898 9.866104 44 H 3.376768 5.133213 5.001440 9.872518 6.121813 45 H 2.554186 3.920965 3.532052 8.118885 4.475632 46 H 2.763856 4.791712 4.182509 8.565536 5.078151 47 H 2.689338 4.480384 4.393029 9.430222 5.579036 48 H 3.434342 5.703691 5.399226 10.233812 6.521393 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029985 9.070165 9.021930 7.912575 6.702575 27 C 8.693280 9.599862 9.351820 8.128856 7.044967 28 C 10.076039 10.982766 10.710323 9.465529 8.406239 29 C 10.839050 11.845426 11.699221 10.509082 9.368441 30 C 10.323066 11.429466 11.446178 10.350708 9.120954 31 C 8.969719 10.100028 10.178246 9.135200 7.873573 32 H 7.940312 8.389103 8.111419 7.339746 6.831377 33 H 9.098747 10.063321 10.119524 9.214503 8.156690 34 H 5.101026 5.995361 5.840101 4.722189 3.528021 35 H 6.800802 8.069984 8.397424 7.540831 6.166300 36 H 2.928281 4.248908 5.272152 5.287075 4.290803 37 H 1.085024 2.132647 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873831 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084233 41 H 8.244104 9.036034 8.656744 7.381710 6.399147 42 H 11.916338 12.911663 12.736540 11.525823 10.407182 43 H 11.054662 12.213264 12.312931 11.263310 10.000917 44 H 7.088661 8.245743 8.555082 7.776936 6.541088 45 H 5.419305 6.517978 6.812278 6.091270 4.901641 46 H 6.433228 7.420228 7.299550 6.144507 4.914662 47 H 6.774053 7.930412 8.086470 7.124137 5.812686 48 H 7.825987 8.928259 8.927690 7.816107 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616964 5.600303 6.417975 7.181087 7.194829 33 H 3.148135 3.671609 4.080211 4.070570 3.593784 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762262 4.039805 4.996902 5.053600 4.100532 36 H 7.294820 8.306224 9.593913 10.024533 9.210577 37 H 8.335471 9.140005 10.509801 11.159198 10.518759 38 H 10.049591 10.624860 12.009976 12.843260 12.381192 39 H 8.134038 8.165207 9.447481 10.583495 10.567188 40 H 5.881312 6.107089 7.445898 8.457164 8.301695 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741663 3.991344 4.929886 4.986177 4.051224 45 H 3.459953 4.486553 5.711446 6.135349 5.431478 46 H 3.321361 3.651451 4.732487 5.438031 5.221045 47 H 4.004020 4.723059 5.635188 5.956282 5.402153 48 H 2.662841 3.187459 3.923777 4.232154 3.844604 31 32 33 34 35 31 C 0.000000 32 H 6.462120 0.000000 33 H 3.094450 4.161893 0.000000 34 H 4.431156 5.026028 4.972607 0.000000 35 H 2.829466 7.117589 4.766399 3.474561 0.000000 36 H 7.850885 8.751904 8.539402 5.213392 5.205143 37 H 9.141986 8.403540 9.278448 5.631093 6.814895 38 H 11.035688 9.149391 10.906136 7.020005 8.938927 39 H 9.429188 7.385882 9.487574 5.010142 8.078575 40 H 7.113735 6.459320 7.565801 2.740004 5.624274 41 H 3.368894 5.262471 4.235545 3.170676 4.520368 42 H 3.389605 7.961006 4.837545 6.929719 6.060492 43 H 2.135754 7.984230 4.096516 6.552614 4.572664 44 H 2.806489 5.154001 2.676851 3.641808 2.556953 45 H 4.104419 4.599065 3.786390 2.555047 3.024805 46 H 4.246071 7.405854 6.245106 2.639481 3.062180 47 H 4.424372 8.587220 6.821977 3.870948 2.512267 48 H 3.062519 7.870434 5.725274 3.736999 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305433 0.000000 38 H 4.707930 2.456661 0.000000 39 H 6.301654 4.959094 4.305496 0.000000 40 H 4.763476 4.299951 4.958049 2.472598 0.000000 41 H 8.202799 8.801687 10.082798 7.316127 5.416128 42 H 11.087536 12.242326 13.914801 11.558715 9.475746 43 H 9.723465 11.167167 13.133764 11.532005 9.223390 44 H 6.023878 7.103732 9.055100 8.290298 6.096503 45 H 4.826108 5.525956 7.338687 6.660599 4.587082 46 H 5.803117 6.868268 8.444908 6.372334 4.037001 47 H 5.371087 6.958201 8.858573 7.544129 5.157659 48 H 6.700422 8.105729 9.917364 8.081596 5.697162 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986157 4.529479 0.000000 45 H 4.562595 7.194356 6.082830 1.772391 0.000000 46 H 3.490514 6.393193 6.056322 4.762129 4.404016 47 H 4.891508 6.870244 5.982048 4.903856 4.822662 48 H 3.550619 5.129049 4.541979 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724283 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595879576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000035 -0.000011 0.000018 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3325 1964. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000029 0.000000605 0.000000195 2 9 0.000000278 0.000001076 0.000000669 3 9 -0.000000369 0.000000516 -0.000000033 4 8 -0.000000160 -0.000000009 -0.000000203 5 7 0.000000647 -0.000000066 0.000000148 6 7 0.000000839 -0.000000625 0.000000578 7 7 0.000000599 -0.000000568 0.000000443 8 7 -0.000000275 0.000000023 -0.000000102 9 7 -0.000000467 -0.000002036 -0.000001136 10 6 0.000000832 -0.000000723 0.000000254 11 6 0.000000981 0.000000284 0.000000611 12 6 0.000000375 0.000000012 0.000000376 13 6 0.000000144 0.000000296 0.000000176 14 6 -0.000000091 0.000000645 0.000000160 15 6 -0.000000532 0.000000749 -0.000000085 16 6 -0.000000074 0.000000413 -0.000000108 17 6 0.000000003 0.000000172 -0.000000004 18 6 -0.000000184 -0.000000224 0.000000092 19 6 -0.000000302 -0.000001783 -0.000000872 20 6 -0.000000214 -0.000000515 -0.000000275 21 6 -0.000000067 -0.000000708 -0.000000507 22 6 -0.000000154 -0.000001071 -0.000000581 23 6 -0.000000433 -0.000001265 -0.000000756 24 6 -0.000000499 -0.000001129 -0.000000868 25 6 -0.000000421 -0.000000761 -0.000000493 26 6 0.000000038 0.000000574 0.000000224 27 6 -0.000000125 0.000000425 0.000000018 28 6 -0.000000131 0.000000573 0.000000174 29 6 -0.000000018 0.000001011 0.000000338 30 6 0.000000147 0.000001133 0.000000485 31 6 0.000000149 0.000000898 0.000000491 32 1 0.000000873 -0.000001038 0.000000243 33 1 0.000000869 0.000000184 0.000000767 34 1 -0.000000197 -0.000000088 -0.000000112 35 1 -0.000000024 0.000000904 0.000000320 36 1 0.000000031 0.000000124 0.000000038 37 1 0.000000069 -0.000000530 -0.000000182 38 1 -0.000000029 -0.000001242 -0.000000520 39 1 -0.000000581 -0.000001332 -0.000000904 40 1 -0.000000495 -0.000000626 -0.000000602 41 1 -0.000000267 0.000000168 -0.000000138 42 1 -0.000000043 0.000001135 0.000000410 43 1 0.000000230 0.000001405 0.000000732 44 1 0.000000578 0.000000458 0.000000526 45 1 0.000000452 0.000000037 0.000000436 46 1 -0.000000692 0.000000547 -0.000000293 47 1 -0.000000694 0.000000978 -0.000000109 48 1 -0.000000568 0.000000993 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000068 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= -1.00D-11 DEPred=-3.24D-11 R= 3.09D-01 Trust test= 3.09D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-9.31170918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971148D-03 Quartic linear search produced a step of -0.38529. 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 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 -0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 -0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 -0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 -0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 -0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 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-0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.64947 -0.00000 -0.00000 0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 -0.00000 0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 0.00000 1.56490 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.240112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976633 6.695426 2 9 0 -1.994690 10.815163 2.800201 3 9 0 2.387064 9.360031 -0.035995 4 8 0 1.081030 8.426381 4.479689 5 7 0 1.111809 11.204129 5.090489 6 7 0 2.122533 10.931642 5.940639 7 7 0 2.691128 12.623235 4.552735 8 7 0 -0.489728 7.380871 6.490462 9 7 0 3.765542 4.212362 11.970361 10 6 0 3.042684 11.807412 5.578804 11 6 0 1.467819 12.209638 4.271985 12 6 0 -0.110347 10.433940 5.116214 13 6 0 -0.055250 9.193686 4.184281 14 6 0 -1.352907 8.342870 4.379063 15 6 0 -1.366170 7.118970 3.456172 16 6 0 -1.476040 7.894216 5.808500 17 6 0 -2.183966 7.277357 8.050535 18 6 0 -0.864697 7.031788 7.769195 19 6 0 2.980430 4.692426 11.260084 20 6 0 0.122871 6.437172 8.679381 21 6 0 -0.115403 6.360237 10.059250 22 6 0 0.815449 5.786592 10.908681 23 6 0 2.015177 5.282121 10.387268 24 6 0 2.268708 5.360188 9.011581 25 6 0 1.328070 5.933196 8.170873 26 6 0 0.069018 9.646631 2.734897 27 6 0 1.185416 9.289380 1.978346 28 6 0 1.299981 9.719841 0.665838 29 6 0 0.336202 10.505663 0.054433 30 6 0 -0.782285 10.869041 0.796880 31 6 0 -0.894953 10.438599 2.108464 32 1 0 4.000111 11.862375 6.079627 33 1 0 0.813091 12.606160 3.508431 34 1 0 0.897909 7.979768 5.329480 35 1 0 -2.211509 8.977347 4.142498 36 1 0 -2.733961 7.070007 8.957330 37 1 0 -1.029307 6.766877 10.479608 38 1 0 0.623713 5.734044 11.974923 39 1 0 3.197105 4.969585 8.608834 40 1 0 1.518936 5.987332 7.104946 41 1 0 1.958319 8.675347 2.423471 42 1 0 0.459781 10.823358 -0.974728 43 1 0 -1.569056 11.481933 0.371087 44 1 0 -0.941544 11.084416 4.839240 45 1 0 -0.251311 10.109646 6.148734 46 1 0 -0.485298 6.498883 3.638159 47 1 0 -2.260646 6.517207 3.635764 48 1 0 -1.365697 7.427317 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441395 3.879053 5.595338 2.844276 0.000000 6 N 5.931239 5.179522 6.185474 3.081466 1.348543 7 N 7.626798 5.319529 5.638918 4.495701 2.190271 8 N 2.553702 5.260923 7.401868 2.757460 4.375175 9 N 9.342806 12.683419 13.135878 9.004151 10.161681 10 C 7.211648 5.837836 6.159990 4.060481 2.081029 11 C 6.590657 4.012440 5.246329 3.808645 1.344522 12 C 4.083920 3.009983 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002819 5.874925 2.437447 3.842883 15 C 3.712543 3.806203 5.595029 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262397 17 C 1.713046 6.333870 9.519654 4.973067 5.919759 18 C 2.540639 6.346788 8.770157 4.068365 5.337646 19 C 8.183166 11.567600 12.236830 7.970188 9.162856 20 C 3.979676 7.629917 9.467178 4.744727 6.048308 21 C 4.695247 8.721919 10.824743 6.068929 7.046838 22 C 6.069245 9.946399 11.620041 6.954923 7.955432 23 C 6.759229 10.210640 11.198752 6.757107 7.996382 24 C 6.292593 9.301320 9.892996 5.599122 7.131972 25 C 4.977817 7.982385 8.956414 4.461148 6.108868 26 C 5.260880 2.372472 3.623992 2.357430 3.010320 27 C 6.418401 3.621675 2.346598 2.648090 3.654739 28 C 7.588177 4.075548 1.343050 4.033168 4.670766 29 C 7.835391 3.614981 2.350891 4.945814 5.143081 30 C 6.922492 2.342247 3.607710 4.796000 4.704780 31 C 5.602185 1.352672 4.066159 3.684594 3.674997 32 H 7.998992 6.912953 6.801799 4.784024 3.123134 33 H 6.771970 3.404834 5.057440 4.299498 2.134907 34 H 4.096822 4.775337 5.736814 0.977314 3.240274 35 H 2.843563 2.286119 6.225202 3.355306 4.111166 36 H 2.447718 7.244513 10.599482 6.036819 6.843491 37 H 4.419103 8.734636 11.356669 6.573165 7.301793 38 H 6.765907 10.809687 12.669622 7.977239 8.806560 39 H 7.118197 9.739905 9.729607 5.785936 7.456323 40 H 4.922005 7.361002 7.944921 3.610082 5.607028 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112036 43 H 7.364213 2.554670 4.507669 5.765411 5.434793 44 H 4.146813 2.310691 6.149882 3.359350 2.072128 45 H 3.494276 3.840547 6.765635 2.719232 2.043495 46 H 4.204405 4.648732 5.471383 2.622366 5.176809 47 H 3.462204 4.386494 6.569983 3.940045 5.954571 48 H 4.608833 3.468009 4.877591 3.358153 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430786 0.000000 9 N 9.176369 11.265804 7.627324 0.000000 10 C 1.320824 1.357194 5.736142 9.952855 0.000000 11 C 2.201438 1.321502 5.663093 11.335826 2.085608 12 C 2.431694 3.599831 3.369528 10.035432 3.470162 13 C 3.293634 4.409099 2.965391 10.001755 4.286427 14 C 4.606402 5.891171 2.475586 10.044273 5.723954 15 C 5.734117 6.925391 3.169173 10.357329 6.776802 16 C 4.710960 6.426963 1.304380 8.888126 5.982034 17 C 6.029212 8.036140 2.305425 7.756022 7.344980 18 C 5.241757 7.365716 1.377540 6.858431 6.547673 19 C 8.243804 10.390859 6.482208 1.162479 9.105155 20 C 5.630241 7.867180 2.461140 5.389748 6.854077 21 C 6.547447 8.799060 3.730691 4.829850 7.727848 22 C 7.270588 9.521339 4.875025 3.508336 8.343766 23 C 7.190349 9.401630 5.085705 2.591206 8.170466 24 C 6.363423 8.532971 4.248314 3.508903 7.345045 25 C 5.530784 7.726931 2.867740 4.831009 6.645686 26 C 4.018079 4.363503 4.421554 11.335315 4.647523 27 C 4.390328 4.473168 5.177616 11.501023 4.770034 28 C 5.474357 5.047074 6.526875 12.814195 5.615354 29 C 6.166025 5.501319 7.202011 13.905228 6.287947 30 C 5.907635 5.408164 6.683548 13.778273 6.194976 31 C 4.902436 4.858710 5.358714 12.559588 5.424195 32 H 2.100209 2.150289 6.356990 9.658079 1.081901 33 H 3.230214 2.148926 6.155769 12.279131 3.145715 34 H 3.253733 5.037931 1.905805 8.155855 4.394665 35 H 5.082962 6.123450 3.320573 10.941009 6.138305 36 H 6.899144 8.925827 3.349426 7.712849 8.199212 37 H 6.919653 9.125041 4.072028 5.633691 8.124406 38 H 8.103954 10.335571 5.833617 3.490935 9.145904 39 H 6.619675 8.676769 4.888204 3.492331 7.480696 40 H 5.115285 7.205763 2.520767 5.645355 6.206790 41 H 4.181902 4.544952 4.920267 10.692400 4.576221 42 H 7.113282 6.226661 8.275346 14.906665 7.112562 43 H 6.704518 6.077657 7.445161 14.691759 6.963792 44 H 3.259600 3.955547 4.080064 10.965158 4.116279 45 H 2.520737 4.186082 2.760405 9.208932 3.749351 46 H 5.634851 6.959440 2.985558 9.629300 6.662825 47 H 6.634150 7.914826 3.468627 10.540056 7.738668 48 H 6.076904 6.932243 4.175805 11.318459 6.976684 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552341 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965565 2.518999 1.503243 2.479218 17 C 7.206967 4.782693 4.811618 3.912248 4.669266 18 C 6.669425 4.379724 4.263873 3.667462 4.342953 19 C 10.374488 8.959075 8.918727 8.913585 9.256462 20 C 7.386162 5.359543 5.275986 4.929740 5.473939 21 C 8.379410 6.405364 6.522830 6.142212 6.763189 22 C 9.258879 7.483823 7.588410 7.339770 7.878742 23 C 9.256715 7.670926 7.619978 7.537287 7.927649 24 C 8.367805 6.824716 6.587816 6.593384 6.867913 25 C 7.390168 5.626427 5.332663 5.231825 5.558183 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724035 3.582629 2.532698 3.619725 3.661317 28 C 4.385380 4.722797 3.806959 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121835 5.093092 30 C 4.351612 4.392888 3.848361 4.420316 4.634198 31 C 3.660614 3.108406 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211544 6.628245 7.627541 33 H 1.081162 2.855913 3.585494 4.860574 5.904334 34 H 4.397146 2.661770 1.921872 2.470082 3.062076 35 H 4.899176 2.735812 2.167487 1.093491 2.153882 36 H 8.125467 5.740520 5.870903 4.948537 5.668862 37 H 8.625187 6.561846 6.816841 6.309129 7.040319 38 H 10.098568 8.346841 8.551270 8.271038 8.857018 39 H 8.614932 7.279891 6.928024 7.069132 7.210636 40 H 6.837058 5.136335 4.614006 4.607220 4.787274 41 H 4.018558 3.823989 2.724626 3.859936 3.813268 42 H 5.519594 6.129949 5.434746 6.172661 6.057183 43 H 4.996916 5.073692 4.697673 5.095519 5.347370 44 H 2.718995 1.091202 2.188457 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732534 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834471 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594643 2.534335 1.468774 4.227270 0.000000 21 C 4.719460 3.025722 2.501354 3.715883 1.402402 22 C 5.975353 4.403165 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267238 1.428727 2.798543 24 C 5.541134 4.942211 3.762446 2.451167 2.423812 25 C 4.158058 3.762399 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749207 10.281015 6.755769 27 C 4.868255 7.229969 6.544739 10.512123 7.359889 28 C 6.122595 8.522756 7.897414 11.846387 8.739473 29 C 6.573672 8.983922 8.545614 12.897763 9.538756 30 C 5.869175 8.214647 7.958925 12.719562 9.088157 31 C 4.527892 6.852971 6.606901 11.479949 7.760433 32 H 6.768163 7.946677 7.060847 8.904216 7.157132 33 H 5.721263 7.616377 7.214062 11.287722 8.079080 34 H 2.423306 4.170788 3.155575 7.093347 3.768570 35 H 2.118879 4.261863 4.330361 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825942 2.737557 2.728298 4.581537 2.162646 38 H 6.862950 5.066132 4.646251 2.673963 3.406732 39 H 6.183335 5.881619 4.632053 2.674489 3.407301 40 H 3.779796 4.033582 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746492 6.893091 42 H 7.638027 10.050816 9.622184 13.915194 10.609145 43 H 6.515046 8.776702 8.662096 13.614900 9.866103 44 H 3.376763 5.133199 5.001433 9.872520 6.121809 45 H 2.554184 3.920952 3.532046 8.118887 4.475629 46 H 2.763856 4.791718 4.182510 8.565530 5.078149 47 H 2.689339 4.480393 4.393031 9.430216 5.579035 48 H 3.434342 5.703696 5.399227 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029977 9.070160 9.021932 7.912584 6.702585 27 C 8.693274 9.599858 9.351823 8.128866 7.044978 28 C 10.076033 10.982762 10.710326 9.465540 8.406250 29 C 10.839044 11.845421 11.699224 10.509091 9.368450 30 C 10.323059 11.429460 11.446179 10.350717 9.120962 31 C 8.969711 10.100022 10.178247 9.135208 7.873582 32 H 7.940301 8.389099 8.111441 7.339792 6.831419 33 H 9.098729 10.063309 10.119533 9.214531 8.156716 34 H 5.101020 5.995357 5.840103 4.722198 3.528032 35 H 6.800799 8.069983 8.397424 7.540833 6.166302 36 H 2.928283 4.248910 5.272151 5.287071 4.290799 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244100 9.036030 8.656748 7.381722 6.399159 42 H 11.916332 12.911658 12.736543 11.525832 10.407192 43 H 11.054654 12.213258 12.312932 11.263318 10.000925 44 H 7.088644 8.245731 8.555083 7.776949 6.541100 45 H 5.419287 6.517965 6.812279 6.091284 4.901656 46 H 6.433230 7.420228 7.299545 6.144497 4.914652 47 H 6.774059 7.930415 8.086465 7.124125 5.812673 48 H 7.825987 8.928258 8.927685 7.816100 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616959 5.600296 6.417964 7.181077 7.194820 33 H 3.148144 3.671623 4.080225 4.070580 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039805 4.996902 5.053599 4.100531 36 H 7.294817 8.306224 9.593913 10.024531 9.210573 37 H 8.335457 9.139992 10.509789 11.159185 10.518745 38 H 10.049582 10.624851 12.009968 12.843251 12.381182 39 H 8.134053 8.165225 9.447498 10.583511 10.567203 40 H 5.881331 6.107109 7.445917 8.457181 8.301710 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051225 45 H 3.459953 4.486553 5.711445 6.135349 5.431478 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187462 3.923780 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462114 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026034 4.972616 0.000000 35 H 2.829465 7.117589 4.766396 3.474561 0.000000 36 H 7.850881 8.751896 8.539383 5.213390 5.205143 37 H 9.141971 8.403509 9.278413 5.631081 6.814891 38 H 11.035677 9.149373 10.906113 7.019998 8.938924 39 H 9.429202 7.385951 9.487619 5.010157 8.078578 40 H 7.113751 6.459384 7.565845 2.740028 5.624278 41 H 3.368894 5.262465 4.235561 3.170677 4.520368 42 H 3.389605 7.960993 4.837554 6.929719 6.060492 43 H 2.135754 7.984221 4.096516 6.552613 4.572662 44 H 2.806490 5.154001 2.676845 3.641807 2.556951 45 H 4.104420 4.599067 3.786387 2.555047 3.024807 46 H 4.246073 7.405856 6.245115 2.639478 3.062180 47 H 4.424373 8.587221 6.821981 3.870947 2.512267 48 H 3.062522 7.870433 5.725281 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305442 0.000000 38 H 4.707933 2.456662 0.000000 39 H 6.301648 4.959094 4.305496 0.000000 40 H 4.763470 4.299950 4.958049 2.472599 0.000000 41 H 8.202800 8.801676 10.082791 7.316145 5.416150 42 H 11.087535 12.242313 13.914792 11.558731 9.475763 43 H 9.723460 11.167152 13.133753 11.532019 9.223404 44 H 6.023861 7.103703 9.055080 8.290321 6.096527 45 H 4.826093 5.525925 7.338667 6.660623 4.587111 46 H 5.803124 6.868274 8.444910 6.372320 4.036985 47 H 5.371098 6.958213 8.858580 7.544111 5.157638 48 H 6.700428 8.105732 9.917365 8.081586 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986158 4.529479 0.000000 45 H 4.562594 7.194355 6.082831 1.772392 0.000000 46 H 3.490519 6.393198 6.056325 4.762128 4.404015 47 H 4.891512 6.870247 5.982050 4.903854 4.822662 48 H 3.550621 5.129053 4.541982 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594732798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000009 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2651 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000007 0.000000602 0.000000262 2 9 0.000000305 0.000001075 0.000000651 3 9 -0.000000324 0.000000482 -0.000000046 4 8 -0.000000117 -0.000000015 -0.000000099 5 7 0.000000574 -0.000000268 0.000000452 6 7 0.000000639 -0.000000515 0.000000225 7 7 0.000001046 -0.000000473 0.000000609 8 7 -0.000000153 0.000000059 -0.000000190 9 7 -0.000000446 -0.000002041 -0.000001119 10 6 0.000000842 -0.000000612 0.000000239 11 6 0.000000818 -0.000000023 0.000000599 12 6 0.000000461 0.000000213 0.000000404 13 6 0.000000038 0.000000315 0.000000181 14 6 -0.000000170 0.000000614 0.000000125 15 6 -0.000000542 0.000000809 -0.000000079 16 6 -0.000000095 0.000000381 0.000000090 17 6 -0.000000146 0.000000144 -0.000000000 18 6 -0.000000188 -0.000000078 -0.000000180 19 6 -0.000000470 -0.000001674 -0.000001023 20 6 -0.000000190 -0.000000555 -0.000000340 21 6 -0.000000094 -0.000000691 -0.000000290 22 6 -0.000000092 -0.000001157 -0.000000556 23 6 -0.000000308 -0.000001332 -0.000000721 24 6 -0.000000435 -0.000001135 -0.000000690 25 6 -0.000000360 -0.000000795 -0.000000605 26 6 0.000000004 0.000000571 0.000000241 27 6 -0.000000130 0.000000419 0.000000045 28 6 -0.000000181 0.000000647 0.000000107 29 6 -0.000000031 0.000000979 0.000000375 30 6 0.000000147 0.000001124 0.000000533 31 6 0.000000158 0.000000916 0.000000438 32 1 0.000000871 -0.000001040 0.000000242 33 1 0.000000800 0.000000245 0.000000660 34 1 -0.000000150 -0.000000131 -0.000000141 35 1 -0.000000019 0.000000866 0.000000320 36 1 -0.000000017 0.000000121 0.000000024 37 1 0.000000049 -0.000000566 -0.000000192 38 1 -0.000000069 -0.000001254 -0.000000547 39 1 -0.000000595 -0.000001283 -0.000000926 40 1 -0.000000481 -0.000000585 -0.000000581 41 1 -0.000000253 0.000000139 -0.000000124 42 1 -0.000000050 0.000001137 0.000000410 43 1 0.000000248 0.000001401 0.000000727 44 1 0.000000569 0.000000420 0.000000581 45 1 0.000000467 0.000000047 0.000000347 46 1 -0.000000678 0.000000532 -0.000000285 47 1 -0.000000677 0.000000984 -0.000000115 48 1 -0.000000569 0.000000982 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000597 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 0.000000020 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -2.73D-12 DEPred=-2.24D-11 R= 1.22D-01 Trust test= 1.22D-01 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.55161127D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 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0.01500 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.078805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976625 6.695423 2 9 0 -1.994689 10.815164 2.800202 3 9 0 2.387065 9.360032 -0.035994 4 8 0 1.081030 8.426380 4.479689 5 7 0 1.111809 11.204128 5.090490 6 7 0 2.122536 10.931638 5.940635 7 7 0 2.691125 12.623237 4.552736 8 7 0 -0.489728 7.380871 6.490462 9 7 0 3.765543 4.212368 11.970363 10 6 0 3.042686 11.807410 5.578800 11 6 0 1.467815 12.209641 4.271989 12 6 0 -0.110346 10.433938 5.116215 13 6 0 -0.055250 9.193685 4.184281 14 6 0 -1.352907 8.342870 4.379063 15 6 0 -1.366170 7.118970 3.456171 16 6 0 -1.476041 7.894214 5.808499 17 6 0 -2.183968 7.277349 8.050532 18 6 0 -0.864698 7.031785 7.769193 19 6 0 2.980431 4.692430 11.260085 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115400 6.360246 10.059250 22 6 0 0.815452 5.786602 10.908682 23 6 0 2.015177 5.282124 10.387269 24 6 0 2.268705 5.360181 9.011580 25 6 0 1.328066 5.933188 8.170872 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185416 9.289380 1.978347 28 6 0 1.299982 9.719843 0.665839 29 6 0 0.336203 10.505665 0.054434 30 6 0 -0.782284 10.869044 0.796882 31 6 0 -0.894952 10.438600 2.108466 32 1 0 4.000114 11.862372 6.079620 33 1 0 0.813085 12.606165 3.508439 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211509 8.977347 4.142498 36 1 0 -2.733964 7.069995 8.957326 37 1 0 -1.029300 6.766893 10.479608 38 1 0 0.623720 5.734061 11.974925 39 1 0 3.197099 4.969572 8.608833 40 1 0 1.518929 5.987317 7.104943 41 1 0 1.958319 8.675347 2.423472 42 1 0 0.459783 10.823361 -0.974726 43 1 0 -1.569055 11.481936 0.371089 44 1 0 -0.941544 11.084414 4.839242 45 1 0 -0.251309 10.109644 6.148735 46 1 0 -0.485298 6.498883 3.638158 47 1 0 -2.260646 6.517207 3.635761 48 1 0 -1.365696 7.427318 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916358 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634438 4.241110 4.792580 0.000000 5 N 5.441400 3.879051 5.595337 2.844277 0.000000 6 N 5.931246 5.179520 6.185468 3.081464 1.348543 7 N 7.626804 5.319525 5.638918 4.495704 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375174 9 N 9.342806 12.683416 13.135876 9.004149 10.161677 10 C 7.211655 5.837833 6.159984 4.060481 2.081029 11 C 6.590661 4.012437 5.246332 3.808649 1.344522 12 C 4.083925 3.009983 5.825427 2.419677 1.444825 13 C 4.031223 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437447 3.842884 15 C 3.712541 3.806203 5.595029 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333872 9.519654 4.973068 5.919763 18 C 2.540639 6.346787 8.770156 4.068364 5.337647 19 C 8.183165 11.567597 12.236829 7.970187 9.162853 20 C 3.979676 7.629916 9.467177 4.744726 6.048307 21 C 4.695247 8.721915 10.824740 6.068926 7.046831 22 C 6.069245 9.946395 11.620038 6.954920 7.955425 23 C 6.759229 10.210639 11.198752 6.757105 7.996379 24 C 6.292593 9.301322 9.892998 5.599123 7.131976 25 C 4.977816 7.982386 8.956416 4.461151 6.108874 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418402 3.621675 2.346598 2.648089 3.654738 28 C 7.588178 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945814 5.143079 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602187 1.352672 4.066159 3.684594 3.674995 32 H 7.999000 6.912950 6.801791 4.784023 3.123134 33 H 6.771972 3.404831 5.057449 4.299503 2.134907 34 H 4.096823 4.775337 5.736814 0.977314 3.240275 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244515 10.599482 6.036820 6.843497 37 H 4.419104 8.734630 11.356664 6.573159 7.301781 38 H 6.765907 10.809681 12.669618 7.977234 8.806549 39 H 7.118197 9.739908 9.729611 5.785940 7.456331 40 H 4.922004 7.361006 7.944926 3.610089 5.607039 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146816 2.310691 6.149883 3.359350 2.072128 45 H 3.494282 3.840547 6.765635 2.719232 2.043495 46 H 4.204403 4.648732 5.471383 2.622365 5.176809 47 H 3.462201 4.386494 6.569982 3.940045 5.954571 48 H 4.608832 3.468009 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430787 0.000000 9 N 9.176366 11.265802 7.627323 0.000000 10 C 1.320824 1.357194 5.736142 9.952852 0.000000 11 C 2.201438 1.321502 5.663093 11.335823 2.085608 12 C 2.431695 3.599831 3.369526 10.035427 3.470162 13 C 3.293632 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169174 10.357331 6.776801 16 C 4.710962 6.426965 1.304380 8.888125 5.982036 17 C 6.029219 8.036145 2.305425 7.756022 7.344986 18 C 5.241760 7.365718 1.377540 6.858431 6.547676 19 C 8.243801 10.390858 6.482208 1.162479 9.105153 20 C 5.630242 7.867181 2.461140 5.389748 6.854078 21 C 6.547441 8.799054 3.730690 4.829850 7.727842 22 C 7.270581 9.521333 4.875024 3.508335 8.343761 23 C 7.190347 9.401629 5.085705 2.591206 8.170466 24 C 6.363427 8.532978 4.248314 3.508903 7.345052 25 C 5.530791 7.726940 2.867741 4.831009 6.645694 26 C 4.018075 4.363503 4.421553 11.335313 4.647520 27 C 4.390322 4.473168 5.177615 11.501021 4.770030 28 C 5.474351 5.047073 6.526874 12.814193 5.615349 29 C 6.166020 5.501316 7.202010 13.905226 6.287941 30 C 5.907631 5.408161 6.683547 13.778271 6.194971 31 C 4.902432 4.858708 5.358713 12.559586 5.424191 32 H 2.100209 2.150289 6.356991 9.658077 1.081901 33 H 3.230214 2.148926 6.155769 12.279129 3.145715 34 H 3.253732 5.037934 1.905804 8.155853 4.394666 35 H 5.082962 6.123449 3.320573 10.941008 6.138305 36 H 6.899153 8.925834 3.349426 7.712848 8.199221 37 H 6.919643 9.125029 4.072026 5.633691 8.124396 38 H 8.103944 10.335560 5.833616 3.490935 9.145894 39 H 6.619683 8.676781 4.888206 3.492330 7.480707 40 H 5.115298 7.205779 2.520770 5.645355 6.206805 41 H 4.181896 4.544954 4.920266 10.692398 4.576218 42 H 7.113276 6.226658 8.275346 14.906664 7.112555 43 H 6.704515 6.077653 7.445160 14.691757 6.963787 44 H 3.259600 3.955546 4.080061 10.965153 4.116279 45 H 2.520739 4.186082 2.760403 9.208926 3.749352 46 H 5.634848 6.959441 2.985559 9.629302 6.662823 47 H 6.634149 7.914827 3.468628 10.540059 7.738668 48 H 6.076901 6.932243 4.175805 11.318460 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518999 1.503243 2.479218 17 C 7.206970 4.782696 4.811619 3.912248 4.669265 18 C 6.669426 4.379724 4.263873 3.667462 4.342953 19 C 10.374485 8.959071 8.918725 8.913585 9.256464 20 C 7.386162 5.359541 5.275984 4.929740 5.473939 21 C 8.379403 6.405356 6.522826 6.142211 6.763191 22 C 9.258871 7.483816 7.588406 7.339769 7.878744 23 C 9.256714 7.670922 7.619976 7.537287 7.927650 24 C 8.367810 6.824717 6.587817 6.593385 6.867913 25 C 7.390175 5.626430 5.332665 5.231826 5.558183 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724038 3.582629 2.532698 3.619725 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660613 3.108406 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211542 6.628245 7.627539 33 H 1.081162 2.855913 3.585497 4.860576 5.904337 34 H 4.397149 2.661770 1.921872 2.470083 3.062076 35 H 4.899176 2.735812 2.167488 1.093491 2.153882 36 H 8.125472 5.740524 5.870905 4.948537 5.668860 37 H 8.625174 6.561835 6.816835 6.309126 7.040321 38 H 10.098557 8.346831 8.551264 8.271037 8.857020 39 H 8.614942 7.279895 6.928028 7.069134 7.210636 40 H 6.837072 5.136343 4.614011 4.607222 4.787272 41 H 4.018562 3.823989 2.724626 3.859935 3.813267 42 H 5.519594 6.129948 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718993 1.091202 2.188457 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068702 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281014 6.755768 27 C 4.868255 7.229969 6.544739 10.512121 7.359888 28 C 6.122595 8.522757 7.897413 11.846385 8.739472 29 C 6.573672 8.983923 8.545613 12.897761 9.538755 30 C 5.869175 8.214648 7.958924 12.719560 9.088157 31 C 4.527892 6.852972 6.606901 11.479947 7.760433 32 H 6.768165 7.946685 7.060851 8.904215 7.157135 33 H 5.721264 7.616379 7.214062 11.287719 8.079079 34 H 2.423306 4.170789 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050817 9.622184 13.915193 10.609145 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376762 5.133200 5.001431 9.872516 6.121806 45 H 2.554185 3.920956 3.532045 8.118882 4.475627 46 H 2.763856 4.791716 4.182509 8.565531 5.078150 47 H 2.689339 4.480391 4.393031 9.430218 5.579037 48 H 3.434342 5.703695 5.399227 10.233808 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070156 9.021931 7.912585 6.702587 27 C 8.693270 9.599855 9.351822 8.128868 7.044980 28 C 10.076030 10.982759 10.710325 9.465541 8.406252 29 C 10.839040 11.845418 11.699222 10.509093 9.368453 30 C 10.323055 11.429457 11.446178 10.350718 9.120964 31 C 8.969707 10.100018 10.178245 9.135209 7.873584 32 H 7.940297 8.389093 8.111441 7.339799 6.831428 33 H 9.098721 10.063302 10.119531 9.214536 8.156722 34 H 5.101016 5.995353 5.840102 4.722200 3.528034 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928286 4.248911 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244096 9.036027 8.656746 7.381723 6.399161 42 H 11.916328 12.911655 12.736542 11.525834 10.407194 43 H 11.054650 12.213254 12.312930 11.263320 10.000927 44 H 7.088636 8.245723 8.555079 7.776949 6.541102 45 H 5.419279 6.517957 6.812274 6.091285 4.901658 46 H 6.433232 7.420230 7.299546 6.144497 4.914652 47 H 6.774063 7.930419 8.086467 7.124125 5.812673 48 H 7.825988 8.928260 8.927686 7.816101 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600290 6.417957 7.181069 7.194814 33 H 3.148149 3.671631 4.080233 4.070585 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294818 8.306224 9.593913 10.024532 9.210574 37 H 8.335450 9.139987 10.509783 11.159179 10.518738 38 H 10.049576 10.624846 12.009963 12.843245 12.381177 39 H 8.134057 8.165229 9.447502 10.583515 10.567206 40 H 5.881336 6.107114 7.445922 8.457185 8.301715 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723062 5.635192 5.956284 5.402155 48 H 2.662843 3.187461 3.923780 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462109 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026034 4.972620 0.000000 35 H 2.829465 7.117589 4.766395 3.474561 0.000000 36 H 7.850882 8.751907 8.539386 5.213391 5.205144 37 H 9.141964 8.403500 9.278399 5.631076 6.814887 38 H 11.035672 9.149363 10.906102 7.019993 8.938922 39 H 9.429206 7.385963 9.487629 5.010160 8.078580 40 H 7.113756 6.459399 7.565858 2.740035 5.624281 41 H 3.368894 5.262459 4.235569 3.170677 4.520368 42 H 3.389605 7.960985 4.837559 6.929719 6.060491 43 H 2.135754 7.984215 4.096516 6.552614 4.572662 44 H 2.806490 5.154002 2.676843 3.641807 2.556950 45 H 4.104420 4.599068 3.786386 2.555046 3.024809 46 H 4.246073 7.405853 6.245119 2.639478 3.062180 47 H 4.424373 8.587220 6.821982 3.870947 2.512267 48 H 3.062521 7.870429 5.725284 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305448 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801671 10.082786 7.316149 5.416156 42 H 11.087535 12.242307 13.914787 11.558735 9.475768 43 H 9.723462 11.167145 13.133748 11.532022 9.223409 44 H 6.023864 7.103690 9.055070 8.290324 6.096534 45 H 4.826098 5.525913 7.338657 6.660627 4.587119 46 H 5.803122 6.868276 8.444913 6.372320 4.036982 47 H 5.371095 6.958218 8.858585 7.544111 5.157635 48 H 6.700427 8.105733 9.917367 8.081587 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490519 6.393198 6.056326 4.762127 4.404015 47 H 4.891511 6.870247 5.982050 4.903853 4.822663 48 H 3.550620 5.129052 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594745976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000010 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2657 5. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2966 2786. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 2 cycles NFock= 2 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 -0.000000069 0.000000623 0.000000247 2 9 0.000000298 0.000001067 0.000000653 3 9 -0.000000328 0.000000487 -0.000000038 4 8 -0.000000100 -0.000000004 -0.000000087 5 7 0.000000675 -0.000000181 0.000000495 6 7 0.000000589 -0.000000513 0.000000185 7 7 0.000001032 -0.000000439 0.000000597 8 7 -0.000000257 0.000000036 -0.000000133 9 7 -0.000000515 -0.000002006 -0.000001178 10 6 0.000000816 -0.000000660 0.000000312 11 6 0.000000754 -0.000000106 0.000000525 12 6 0.000000508 0.000000214 0.000000412 13 6 -0.000000002 0.000000320 0.000000170 14 6 -0.000000153 0.000000644 0.000000111 15 6 -0.000000543 0.000000783 -0.000000086 16 6 0.000000022 0.000000294 0.000000144 17 6 -0.000000072 0.000000161 0.000000039 18 6 -0.000000150 -0.000000076 -0.000000300 19 6 -0.000000208 -0.000001830 -0.000000783 20 6 -0.000000204 -0.000000538 -0.000000349 21 6 -0.000000109 -0.000000725 -0.000000305 22 6 -0.000000206 -0.000001089 -0.000000533 23 6 -0.000000400 -0.000001277 -0.000000825 24 6 -0.000000451 -0.000001122 -0.000000817 25 6 -0.000000356 -0.000000744 -0.000000598 26 6 -0.000000017 0.000000574 0.000000265 27 6 -0.000000107 0.000000407 0.000000035 28 6 -0.000000178 0.000000649 0.000000092 29 6 -0.000000047 0.000000982 0.000000386 30 6 0.000000159 0.000001113 0.000000524 31 6 0.000000160 0.000000940 0.000000422 32 1 0.000000895 -0.000001030 0.000000258 33 1 0.000000807 0.000000252 0.000000656 34 1 -0.000000156 -0.000000124 -0.000000147 35 1 -0.000000024 0.000000880 0.000000327 36 1 -0.000000021 0.000000141 0.000000041 37 1 0.000000039 -0.000000571 -0.000000189 38 1 -0.000000067 -0.000001266 -0.000000522 39 1 -0.000000571 -0.000001293 -0.000000926 40 1 -0.000000480 -0.000000589 -0.000000566 41 1 -0.000000248 0.000000140 -0.000000123 42 1 -0.000000051 0.000001135 0.000000415 43 1 0.000000250 0.000001395 0.000000728 44 1 0.000000575 0.000000434 0.000000573 45 1 0.000000455 0.000000009 0.000000337 46 1 -0.000000689 0.000000537 -0.000000289 47 1 -0.000000683 0.000000983 -0.000000112 48 1 -0.000000572 0.000000983 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000023 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 3.77D-11 DEPred=-1.08D-12 R=-3.50D+01 Trust test=-3.50D+01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.57431878D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 -0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.322367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976636 6.695429 2 9 0 -1.994691 10.815161 2.800197 3 9 0 2.387067 9.360029 -0.035992 4 8 0 1.081030 8.426384 4.479691 5 7 0 1.111807 11.204132 5.090488 6 7 0 2.122530 10.931645 5.940640 7 7 0 2.691127 12.623237 4.552736 8 7 0 -0.489728 7.380872 6.490463 9 7 0 3.765542 4.212355 11.970357 10 6 0 3.042682 11.807415 5.578806 11 6 0 1.467819 12.209640 4.271984 12 6 0 -0.110349 10.433943 5.116212 13 6 0 -0.055251 9.193688 4.184281 14 6 0 -1.352907 8.342872 4.379065 15 6 0 -1.366170 7.118970 3.456174 16 6 0 -1.476040 7.894218 5.808501 17 6 0 -2.183965 7.277360 8.050537 18 6 0 -0.864696 7.031790 7.769196 19 6 0 2.980430 4.692420 11.260081 20 6 0 0.122872 6.437172 8.679381 21 6 0 -0.115402 6.360237 10.059250 22 6 0 0.815450 5.786590 10.908680 23 6 0 2.015177 5.282117 10.387266 24 6 0 2.268708 5.360185 9.011579 25 6 0 1.328070 5.933194 8.170872 26 6 0 0.069018 9.646631 2.734897 27 6 0 1.185417 9.289380 1.978348 28 6 0 1.299983 9.719840 0.665838 29 6 0 0.336203 10.505659 0.054432 30 6 0 -0.782285 10.869037 0.796877 31 6 0 -0.894953 10.438596 2.108462 32 1 0 4.000107 11.862379 6.079631 33 1 0 0.813092 12.606161 3.508429 34 1 0 0.897908 7.979771 5.329482 35 1 0 -2.211510 8.977348 4.142499 36 1 0 -2.733960 7.070010 8.957333 37 1 0 -1.029304 6.766879 10.479609 38 1 0 0.623715 5.734041 11.974922 39 1 0 3.197104 4.969580 8.608831 40 1 0 1.518934 5.987331 7.104944 41 1 0 1.958321 8.675349 2.423474 42 1 0 0.459783 10.823352 -0.974730 43 1 0 -1.569056 11.481927 0.371082 44 1 0 -0.941545 11.084419 4.839235 45 1 0 -0.251315 10.109651 6.148733 46 1 0 -0.485297 6.498884 3.638162 47 1 0 -2.260645 6.517207 3.635766 48 1 0 -1.365696 7.427316 2.407834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441393 3.879055 5.595338 2.844275 0.000000 6 N 5.931235 5.179523 6.185475 3.081465 1.348543 7 N 7.626797 5.319532 5.638919 4.495701 2.190271 8 N 2.553702 5.260924 7.401867 2.757459 4.375175 9 N 9.342806 12.683421 13.135874 9.004151 10.161686 10 C 7.211645 5.837839 6.159991 4.060481 2.081029 11 C 6.590657 4.012443 5.246328 3.808644 1.344522 12 C 4.083920 3.009983 5.825426 2.419677 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002819 5.874925 2.437447 3.842883 15 C 3.712544 3.806201 5.595030 2.957313 5.049742 16 C 1.734623 4.225021 7.157535 2.930451 4.262397 17 C 1.713046 6.333872 9.519654 4.973066 5.919759 18 C 2.540639 6.346789 8.770155 4.068364 5.337647 19 C 8.183166 11.567602 12.236827 7.970188 9.162861 20 C 3.979676 7.629919 9.467175 4.744726 6.048310 21 C 4.695247 8.721922 10.824741 6.068928 7.046840 22 C 6.069245 9.946402 11.620039 6.954922 7.955435 23 C 6.759229 10.210643 11.198749 6.757106 7.996386 24 C 6.292593 9.301322 9.892993 5.599122 7.131976 25 C 4.977817 7.982386 8.956411 4.461148 6.108872 26 C 5.260880 2.372472 3.623992 2.357430 3.010320 27 C 6.418401 3.621675 2.346598 2.648089 3.654739 28 C 7.588178 4.075548 1.343050 4.033167 4.670767 29 C 7.835392 3.614981 2.350891 4.945814 5.143082 30 C 6.922493 2.342247 3.607710 4.796000 4.704782 31 C 5.602186 1.352672 4.066159 3.684594 3.674998 32 H 7.998988 6.912956 6.801801 4.784024 3.123134 33 H 6.771971 3.404838 5.057439 4.299497 2.134907 34 H 4.096820 4.775338 5.736813 0.977314 3.240274 35 H 2.843563 2.286119 6.225203 3.355306 4.111166 36 H 2.447718 7.244515 10.599481 6.036818 6.843491 37 H 4.419104 8.734640 11.356667 6.573164 7.301794 38 H 6.765907 10.809690 12.669620 7.977238 8.806563 39 H 7.118197 9.739906 9.729603 5.785936 7.456328 40 H 4.922005 7.361002 7.944918 3.610082 5.607031 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869091 4.502731 2.595567 5.990168 6.112037 43 H 7.364214 2.554670 4.507669 5.765411 5.434795 44 H 4.146814 2.310691 6.149880 3.359349 2.072128 45 H 3.494274 3.840546 6.765635 2.719234 2.043495 46 H 4.204406 4.648731 5.471384 2.622366 5.176809 47 H 3.462206 4.386492 6.569983 3.940045 5.954571 48 H 4.608835 3.468007 4.877592 3.358153 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430786 0.000000 9 N 9.176374 11.265808 7.627324 0.000000 10 C 1.320824 1.357194 5.736141 9.952859 0.000000 11 C 2.201438 1.321502 5.663094 11.335831 2.085608 12 C 2.431694 3.599831 3.369530 10.035437 3.470161 13 C 3.293634 4.409100 2.965391 10.001756 4.286427 14 C 4.606401 5.891172 2.475586 10.044273 5.723954 15 C 5.734116 6.925392 3.169172 10.357326 6.776802 16 C 4.710959 6.426963 1.304380 8.888126 5.982033 17 C 6.029209 8.036140 2.305425 7.756022 7.344977 18 C 5.241756 7.365716 1.377540 6.858432 6.547672 19 C 8.243808 10.390863 6.482208 1.162479 9.105159 20 C 5.630242 7.867181 2.461140 5.389748 6.854077 21 C 6.547447 8.799061 3.730691 4.829851 7.727847 22 C 7.270589 9.521341 4.875025 3.508336 8.343767 23 C 7.190353 9.401632 5.085705 2.591206 8.170469 24 C 6.363427 8.532974 4.248313 3.508903 7.345049 25 C 5.530788 7.726934 2.867740 4.831009 6.645688 26 C 4.018079 4.363505 4.421553 11.335315 4.647524 27 C 4.390328 4.473169 5.177615 11.501021 4.770035 28 C 5.474358 5.047076 6.526874 12.814192 5.615356 29 C 6.166026 5.501322 7.202011 13.905227 6.287950 30 C 5.907637 5.408168 6.683548 13.778273 6.194979 31 C 4.902437 4.858714 5.358714 12.559589 5.424197 32 H 2.100209 2.150289 6.356989 9.658082 1.081901 33 H 3.230214 2.148926 6.155771 12.279136 3.145715 34 H 3.253733 5.037931 1.905804 8.155855 4.394665 35 H 5.082961 6.123451 3.320573 10.941009 6.138305 36 H 6.899141 8.925826 3.349426 7.712849 8.199209 37 H 6.919651 9.125041 4.072028 5.633691 8.124404 38 H 8.103955 10.335572 5.833618 3.490935 9.145904 39 H 6.619680 8.676772 4.888204 3.492331 7.480701 40 H 5.115288 7.205765 2.520767 5.645355 6.206793 41 H 4.181901 4.544951 4.920265 10.692397 4.576221 42 H 7.113283 6.226665 8.275346 14.906663 7.112565 43 H 6.704521 6.077662 7.445161 14.691760 6.963796 44 H 3.259600 3.955547 4.080067 10.965165 4.116279 45 H 2.520737 4.186082 2.760409 9.208940 3.749351 46 H 5.634850 6.959440 2.985556 9.629295 6.662824 47 H 6.634149 7.914827 3.468625 10.540052 7.738668 48 H 6.076904 6.932244 4.175803 11.318455 6.976684 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965566 2.518998 1.503243 2.479218 17 C 7.206967 4.782694 4.811618 3.912248 4.669266 18 C 6.669426 4.379727 4.263873 3.667462 4.342952 19 C 10.374492 8.959080 8.918728 8.913585 9.256459 20 C 7.386164 5.359547 5.275986 4.929740 5.473937 21 C 8.379412 6.405367 6.522831 6.142212 6.763188 22 C 9.258881 7.483828 7.588410 7.339770 7.878740 23 C 9.256719 7.670931 7.619979 7.537287 7.927646 24 C 8.367808 6.824721 6.587817 6.593383 6.867909 25 C 7.390171 5.626432 5.332663 5.231824 5.558180 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724035 3.582629 2.532698 3.619725 3.661317 28 C 4.385381 4.722796 3.806959 4.766751 4.653908 29 C 4.687415 5.081946 4.350881 5.121835 5.093092 30 C 4.351615 4.392888 3.848361 4.420316 4.634197 31 C 3.660616 3.108406 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211544 6.628244 7.627541 33 H 1.081162 2.855914 3.585494 4.860576 5.904335 34 H 4.397146 2.661772 1.921872 2.470082 3.062075 35 H 4.899177 2.735812 2.167488 1.093491 2.153882 36 H 8.125468 5.740521 5.870903 4.948537 5.668861 37 H 8.625188 6.561849 6.816842 6.309129 7.040318 38 H 10.098571 8.346845 8.551271 8.271039 8.857016 39 H 8.614936 7.279896 6.928025 7.069132 7.210632 40 H 6.837061 5.136339 4.614006 4.607219 4.787270 41 H 4.018557 3.823989 2.724626 3.859936 3.813269 42 H 5.519596 6.129948 5.434746 6.172661 6.057183 43 H 4.996920 5.073693 4.697673 5.095519 5.347368 44 H 2.718994 1.091202 2.188457 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732534 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236863 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227270 0.000000 21 C 4.719460 3.025722 2.501355 3.715883 1.402402 22 C 5.975353 4.403165 3.772238 2.451087 2.423364 23 C 6.322717 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942211 3.762446 2.451167 2.423812 25 C 4.158057 3.762399 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749207 10.281016 6.755769 27 C 4.868255 7.229969 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846384 8.739471 29 C 6.573672 8.983923 8.545613 12.897762 9.538755 30 C 5.869176 8.214648 7.958925 12.719562 9.088158 31 C 4.527893 6.852972 6.606902 11.479950 7.760434 32 H 6.768161 7.946674 7.060845 8.904219 7.157131 33 H 5.721264 7.616379 7.214064 11.287726 8.079083 34 H 2.423305 4.170786 3.155573 7.093347 3.768569 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603775 2.939256 37 H 4.825942 2.737558 2.728299 4.581538 2.162646 38 H 6.862950 5.066132 4.646252 2.673963 3.406732 39 H 6.183335 5.881619 4.632053 2.674489 3.407302 40 H 3.779795 4.033582 2.685855 4.591070 2.151789 41 H 4.885019 7.125780 6.264778 9.746489 6.893089 42 H 7.638027 10.050817 9.622184 13.915193 10.609144 43 H 6.515047 8.776704 8.662097 13.614901 9.866104 44 H 3.376765 5.133202 5.001437 9.872527 6.121814 45 H 2.554184 3.920953 3.532049 8.118895 4.475635 46 H 2.763856 4.791717 4.182507 8.565525 5.078146 47 H 2.689339 4.480393 4.393030 9.430212 5.579033 48 H 3.434342 5.703696 5.399225 10.233804 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029978 9.070160 9.021932 7.912584 6.702585 27 C 8.693273 9.599857 9.351821 8.128864 7.044976 28 C 10.076032 10.982760 10.710324 9.465537 8.406248 29 C 10.839043 11.845421 11.699222 10.509090 9.368449 30 C 10.323060 11.429461 11.446180 10.350717 9.120962 31 C 8.969713 10.100024 10.178248 9.135208 7.873582 32 H 7.940299 8.389098 8.111443 7.339795 6.831420 33 H 9.098732 10.063313 10.119537 9.214534 8.156719 34 H 5.101019 5.995356 5.840103 4.722198 3.528032 35 H 6.800800 8.069983 8.397424 7.540833 6.166302 36 H 2.928284 4.248910 5.272151 5.287072 4.290799 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244097 9.036028 8.656745 7.381719 6.399157 42 H 11.916331 12.911658 12.736541 11.525830 10.407190 43 H 11.054656 12.213259 12.312933 11.263318 10.000925 44 H 7.088650 8.245737 8.555089 7.776955 6.541106 45 H 5.419292 6.517971 6.812286 6.091292 4.901663 46 H 6.433227 7.420225 7.299541 6.144492 4.914648 47 H 6.774058 7.930413 8.086461 7.124121 5.812670 48 H 7.825986 8.928256 8.927682 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616960 5.600297 6.417967 7.181080 7.194824 33 H 3.148145 3.671622 4.080224 4.070581 3.593792 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762262 4.039806 4.996903 5.053600 4.100532 36 H 7.294817 8.306223 9.593913 10.024531 9.210574 37 H 8.335457 9.139992 10.509788 11.159185 10.518746 38 H 10.049582 10.624850 12.009966 12.843251 12.381184 39 H 8.134053 8.165223 9.447495 10.583509 10.567202 40 H 5.881330 6.107107 7.445914 8.457178 8.301709 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741662 3.991342 4.929885 4.986176 4.051224 45 H 3.459953 4.486553 5.711445 6.135349 5.431478 46 H 3.321364 3.651457 4.732492 5.438035 5.221048 47 H 4.004022 4.723063 5.635192 5.956284 5.402154 48 H 2.662843 3.187462 3.923781 4.232157 3.844606 31 32 33 34 35 31 C 0.000000 32 H 6.462117 0.000000 33 H 3.094456 4.161893 0.000000 34 H 4.431156 5.026034 4.972617 0.000000 35 H 2.829466 7.117589 4.766398 3.474560 0.000000 36 H 7.850882 8.751892 8.539385 5.213389 5.205143 37 H 9.141972 8.403506 9.278416 5.631080 6.814892 38 H 11.035679 9.149372 10.906117 7.019996 8.938926 39 H 9.429202 7.385956 9.487622 5.010157 8.078578 40 H 7.113751 6.459387 7.565847 2.740028 5.624277 41 H 3.368894 5.262465 4.235559 3.170676 4.520370 42 H 3.389605 7.960997 4.837556 6.929719 6.060493 43 H 2.135754 7.984225 4.096520 6.552613 4.572663 44 H 2.806489 5.154001 2.676845 3.641808 2.556951 45 H 4.104420 4.599067 3.786387 2.555049 3.024806 46 H 4.246072 7.405855 6.245116 2.639478 3.062180 47 H 4.424372 8.587221 6.821982 3.870946 2.512267 48 H 3.062520 7.870433 5.725282 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305442 0.000000 38 H 4.707934 2.456662 0.000000 39 H 6.301649 4.959094 4.305496 0.000000 40 H 4.763470 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801674 10.082788 7.316142 5.416148 42 H 11.087535 12.242313 13.914792 11.558729 9.475760 43 H 9.723462 11.167154 13.133755 11.532018 9.223403 44 H 6.023865 7.103708 9.055087 8.290327 6.096532 45 H 4.826093 5.525929 7.338673 6.660631 4.587118 46 H 5.803123 6.868272 8.444907 6.372315 4.036980 47 H 5.371098 6.958213 8.858578 7.544107 5.157634 48 H 6.700428 8.105731 9.917364 8.081582 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477582 5.986156 4.529478 0.000000 45 H 4.562594 7.194355 6.082830 1.772392 0.000000 46 H 3.490520 6.393197 6.056324 4.762128 4.404015 47 H 4.891513 6.870247 5.982048 4.903854 4.822662 48 H 3.550622 5.129052 4.541980 4.412030 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593675104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000013 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2212. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3639 725. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 0.000000581 0.000000185 2 9 0.000000337 0.000001066 0.000000632 3 9 -0.000000319 0.000000484 -0.000000059 4 8 -0.000000143 -0.000000003 -0.000000100 5 7 0.000000626 -0.000000008 0.000000284 6 7 0.000000740 -0.000000623 0.000000399 7 7 0.000000762 -0.000000450 0.000000447 8 7 -0.000000124 -0.000000011 -0.000000085 9 7 -0.000000355 -0.000002096 -0.000001035 10 6 0.000000865 -0.000000713 0.000000335 11 6 0.000000854 0.000000028 0.000000542 12 6 0.000000373 0.000000122 0.000000362 13 6 0.000000101 0.000000313 0.000000140 14 6 -0.000000141 0.000000609 0.000000153 15 6 -0.000000549 0.000000794 -0.000000086 16 6 -0.000000313 0.000000513 -0.000000084 17 6 -0.000000012 0.000000154 -0.000000038 18 6 -0.000000137 -0.000000196 0.000000084 19 6 -0.000000619 -0.000001585 -0.000001160 20 6 -0.000000220 -0.000000522 -0.000000359 21 6 -0.000000070 -0.000000719 -0.000000438 22 6 -0.000000092 -0.000001125 -0.000000563 23 6 -0.000000273 -0.000001353 -0.000000677 24 6 -0.000000454 -0.000001149 -0.000000713 25 6 -0.000000436 -0.000000739 -0.000000514 26 6 0.000000056 0.000000561 0.000000189 27 6 -0.000000185 0.000000433 0.000000079 28 6 -0.000000154 0.000000606 0.000000171 29 6 -0.000000002 0.000000986 0.000000327 30 6 0.000000101 0.000001149 0.000000548 31 6 0.000000142 0.000000890 0.000000522 32 1 0.000000908 -0.000001043 0.000000252 33 1 0.000000881 0.000000198 0.000000777 34 1 -0.000000141 -0.000000114 -0.000000156 35 1 -0.000000002 0.000000872 0.000000340 36 1 -0.000000017 0.000000125 0.000000033 37 1 0.000000064 -0.000000560 -0.000000184 38 1 -0.000000059 -0.000001239 -0.000000548 39 1 -0.000000601 -0.000001296 -0.000000924 40 1 -0.000000474 -0.000000613 -0.000000592 41 1 -0.000000278 0.000000154 -0.000000140 42 1 -0.000000048 0.000001144 0.000000392 43 1 0.000000238 0.000001413 0.000000717 44 1 0.000000583 0.000000422 0.000000605 45 1 0.000000471 0.000000042 0.000000372 46 1 -0.000000681 0.000000538 -0.000000290 47 1 -0.000000678 0.000000980 -0.000000115 48 1 -0.000000571 0.000000980 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000036 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= -5.46D-11 DEPred=-1.32D-12 R= 4.13D+01 Trust test= 4.13D+01 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.66791614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 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 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.466237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976624 6.695421 2 9 0 -1.994688 10.815162 2.800203 3 9 0 2.387071 9.360040 -0.035991 4 8 0 1.081032 8.426378 4.479688 5 7 0 1.111805 11.204129 5.090490 6 7 0 2.122538 10.931637 5.940628 7 7 0 2.691111 12.623249 4.552738 8 7 0 -0.489728 7.380866 6.490460 9 7 0 3.765540 4.212364 11.970364 10 6 0 3.042682 11.807416 5.578795 11 6 0 1.467802 12.209650 4.271995 12 6 0 -0.110347 10.433934 5.116217 13 6 0 -0.055249 9.193683 4.184281 14 6 0 -1.352905 8.342866 4.379061 15 6 0 -1.366165 7.118966 3.456168 16 6 0 -1.476040 7.894209 5.808496 17 6 0 -2.183967 7.277349 8.050531 18 6 0 -0.864697 7.031784 7.769192 19 6 0 2.980428 4.692427 11.260086 20 6 0 0.122871 6.437169 8.679380 21 6 0 -0.115390 6.360268 10.059252 22 6 0 0.815462 5.786624 10.908685 23 6 0 2.015175 5.282121 10.387269 24 6 0 2.268693 5.360156 9.011577 25 6 0 1.328056 5.933163 8.170869 26 6 0 0.069021 9.646631 2.734899 27 6 0 1.185420 9.289383 1.978348 28 6 0 1.299986 9.719848 0.665841 29 6 0 0.336207 10.505670 0.054437 30 6 0 -0.782282 10.869046 0.796884 31 6 0 -0.894950 10.438599 2.108467 32 1 0 4.000112 11.862379 6.079610 33 1 0 0.813066 12.606177 3.508452 34 1 0 0.897910 7.979763 5.329479 35 1 0 -2.211508 8.977342 4.142495 36 1 0 -2.733962 7.069996 8.957326 37 1 0 -1.029281 6.766935 10.479612 38 1 0 0.623737 5.734101 11.974930 39 1 0 3.197079 4.969529 8.608829 40 1 0 1.518910 5.987276 7.104937 41 1 0 1.958323 8.675350 2.423473 42 1 0 0.459787 10.823368 -0.974723 43 1 0 -1.569053 11.481938 0.371091 44 1 0 -0.941547 11.084407 4.839246 45 1 0 -0.251308 10.109639 6.148737 46 1 0 -0.485292 6.498880 3.638156 47 1 0 -2.260641 6.517202 3.635756 48 1 0 -1.365689 7.427315 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916354 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879048 5.595335 2.844280 0.000000 6 N 5.931247 5.179517 6.185457 3.081462 1.348543 7 N 7.626799 5.319519 5.638919 4.495712 2.190271 8 N 2.553702 5.260921 7.401869 2.757459 4.375176 9 N 9.342805 12.683415 13.135879 9.004150 10.161681 10 C 7.211654 5.837828 6.159975 4.060484 2.081029 11 C 6.590655 4.012432 5.246339 3.808658 1.344522 12 C 4.083920 3.009983 5.825426 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712544 3.806204 5.595031 2.957311 5.049743 16 C 1.734623 4.225019 7.157536 2.930452 4.262399 17 C 1.713046 6.333868 9.519655 4.973067 5.919760 18 C 2.540639 6.346785 8.770157 4.068364 5.337647 19 C 8.183165 11.567596 12.236831 7.970187 9.162856 20 C 3.979676 7.629914 9.467178 4.744726 6.048307 21 C 4.695248 8.721906 10.824735 6.068918 7.046815 22 C 6.069245 9.946387 11.620034 6.954914 7.955412 23 C 6.759228 10.210637 11.198753 6.757106 7.996382 24 C 6.292591 9.301327 9.893007 5.599131 7.131994 25 C 4.977815 7.982392 8.956425 4.461160 6.108893 26 C 5.260880 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033167 4.670763 29 C 7.835391 3.614981 2.350891 4.945814 5.143076 30 C 6.922492 2.342247 3.607710 4.796000 4.704775 31 C 5.602185 1.352672 4.066159 3.684594 3.674992 32 H 7.999001 6.912945 6.801777 4.784024 3.123134 33 H 6.771962 3.404825 5.057467 4.299515 2.134907 34 H 4.096823 4.775338 5.736814 0.977314 3.240278 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244512 10.599482 6.036819 6.843493 37 H 4.419105 8.734613 11.356652 6.573146 7.301751 38 H 6.765908 10.809669 12.669609 7.977225 8.806527 39 H 7.118195 9.739918 9.729626 5.785954 7.456361 40 H 4.922002 7.361019 7.944942 3.610109 5.607075 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112031 43 H 7.364212 2.554670 4.507669 5.765411 5.434786 44 H 4.146807 2.310692 6.149884 3.359350 2.072128 45 H 3.494279 3.840549 6.765634 2.719231 2.043495 46 H 4.204405 4.648734 5.471386 2.622364 5.176810 47 H 3.462205 4.386495 6.569983 3.940044 5.954572 48 H 4.608835 3.468012 4.877591 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442322 6.430792 0.000000 9 N 9.176372 11.265814 7.627323 0.000000 10 C 1.320824 1.357194 5.736148 9.952864 0.000000 11 C 2.201438 1.321502 5.663096 11.335831 2.085608 12 C 2.431695 3.599831 3.369525 10.035426 3.470162 13 C 3.293630 4.409102 2.965390 10.001752 4.286425 14 C 4.606402 5.891173 2.475586 10.044273 5.723955 15 C 5.734113 6.925395 3.169174 10.357329 6.776801 16 C 4.710965 6.426966 1.304380 8.888125 5.982039 17 C 6.029220 8.036143 2.305425 7.756021 7.344988 18 C 5.241763 7.365720 1.377540 6.858431 6.547680 19 C 8.243807 10.390869 6.482208 1.162479 9.105164 20 C 5.630246 7.867186 2.461140 5.389747 6.854084 21 C 6.547428 8.799039 3.730688 4.829850 7.727829 22 C 7.270571 9.521322 4.875022 3.508335 8.343751 23 C 7.190353 9.401638 5.085704 2.591206 8.170475 24 C 6.363450 8.533007 4.248316 3.508902 7.345081 25 C 5.530815 7.726968 2.867744 4.831009 6.645723 26 C 4.018069 4.363503 4.421553 11.335313 4.647515 27 C 4.390314 4.473171 5.177616 11.501023 4.770024 28 C 5.474341 5.047073 6.526875 12.814195 5.615340 29 C 6.166010 5.501312 7.202011 13.905227 6.287931 30 C 5.907623 5.408155 6.683547 13.778271 6.194962 31 C 4.902426 4.858703 5.358713 12.559586 5.424185 32 H 2.100209 2.150289 6.356998 9.658092 1.081901 33 H 3.230214 2.148926 6.155771 12.279135 3.145715 34 H 3.253733 5.037942 1.905805 8.155854 4.394671 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899154 8.925829 3.349426 7.712846 8.199222 37 H 6.919616 9.124997 4.072022 5.633692 8.124367 38 H 8.103924 10.335537 5.833614 3.490935 9.145873 39 H 6.619718 8.676826 4.888208 3.492330 7.480752 40 H 5.115339 7.205826 2.520774 5.645355 6.206854 41 H 4.181888 4.544960 4.920267 10.692400 4.576213 42 H 7.113266 6.226653 8.275346 14.906665 7.112545 43 H 6.704507 6.077645 7.445160 14.691757 6.963778 44 H 3.259602 3.955544 4.080057 10.965149 4.116279 45 H 2.520741 4.186082 2.760402 9.208923 3.749353 46 H 5.634846 6.959447 2.985557 9.629300 6.662825 47 H 6.634149 7.914829 3.468628 10.540058 7.738669 48 H 6.076898 6.932244 4.175804 11.318459 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379857 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883196 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965564 2.518998 1.503243 2.479218 17 C 7.206964 4.782690 4.811617 3.912248 4.669268 18 C 6.669425 4.379720 4.263871 3.667461 4.342954 19 C 10.374492 8.959069 8.918724 8.913584 9.256463 20 C 7.386163 5.359538 5.275983 4.929740 5.473940 21 C 8.379386 6.405340 6.522817 6.142208 6.763194 22 C 9.258858 7.483802 7.588398 7.339767 7.878746 23 C 9.256718 7.670920 7.619975 7.537286 7.927649 24 C 8.367833 6.824726 6.587823 6.593386 6.867910 25 C 7.390198 5.626441 5.332672 5.231828 5.558179 26 C 3.299745 2.514497 1.523586 2.534748 2.994842 27 C 3.724045 3.582629 2.532698 3.619725 3.661317 28 C 4.385387 4.722796 3.806959 4.766751 4.653909 29 C 4.687414 5.081946 4.350881 5.121835 5.093094 30 C 4.351609 4.392888 3.848361 4.420316 4.634200 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211541 6.628245 7.627538 33 H 1.081162 2.855913 3.585503 4.860577 5.904342 34 H 4.397157 2.661770 1.921872 2.470083 3.062075 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125465 5.740518 5.870903 4.948538 5.668863 37 H 8.625142 6.561808 6.816819 6.309121 7.040325 38 H 10.098533 8.346811 8.551253 8.271034 8.857024 39 H 8.614980 7.279913 6.928039 7.069137 7.210630 40 H 6.837113 5.136366 4.614028 4.607226 4.787264 41 H 4.018572 3.823989 2.724626 3.859936 3.813268 42 H 5.519595 6.129948 5.434746 6.172661 6.057185 43 H 4.996910 5.073692 4.697673 5.095519 5.347371 44 H 2.718990 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068708 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707050 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762396 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749205 10.281014 6.755767 27 C 4.868255 7.229969 6.544739 10.512122 7.359888 28 C 6.122596 8.522756 7.897413 11.846387 8.739473 29 C 6.573672 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214646 7.958923 12.719560 9.088156 31 C 4.527891 6.852970 6.606899 11.479947 7.760431 32 H 6.768169 7.946689 7.060857 8.904229 7.157143 33 H 5.721262 7.616370 7.214059 11.287724 8.079079 34 H 2.423307 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825936 2.737563 2.728297 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183337 5.881615 4.632053 2.674488 3.407301 40 H 3.779799 4.033576 2.685855 4.591070 2.151789 41 H 4.885020 7.125782 6.264780 9.746492 6.893091 42 H 7.638027 10.050816 9.622184 13.915194 10.609145 43 H 6.515045 8.776701 8.662095 13.614898 9.866101 44 H 3.376757 5.133191 5.001425 9.872512 6.121800 45 H 2.554185 3.920951 3.532041 8.118878 4.475622 46 H 2.763856 4.791718 4.182510 8.565530 5.078149 47 H 2.689339 4.480395 4.393034 9.430218 5.579038 48 H 3.434342 5.703697 5.399227 10.233807 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029966 9.070149 9.021930 7.912592 6.702595 27 C 8.693264 9.599849 9.351823 8.128876 7.044989 28 C 10.076023 10.982753 10.710326 9.465549 8.406260 29 C 10.839033 11.845412 11.699223 10.509100 9.368460 30 C 10.323047 11.429450 11.446178 10.350725 9.120971 31 C 8.969699 10.100011 10.178244 9.135215 7.873590 32 H 7.940286 8.389086 8.111454 7.339833 6.831460 33 H 9.098703 10.063288 10.119534 9.214557 8.156743 34 H 5.101009 5.995348 5.840102 4.722206 3.528043 35 H 6.800795 8.069979 8.397423 7.540835 6.166306 36 H 2.928289 4.248913 5.272148 5.287065 4.290792 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244090 9.036022 8.656748 7.381732 6.399171 42 H 11.916321 12.911649 12.736542 11.525842 10.407201 43 H 11.054642 12.213247 12.312929 11.263326 10.000933 44 H 7.088618 8.245707 8.555074 7.776956 6.541110 45 H 5.419261 6.517941 6.812270 6.091292 4.901668 46 H 6.433235 7.420233 7.299545 6.144492 4.914646 47 H 6.774071 7.930425 8.086467 7.124119 5.812666 48 H 7.825990 8.928261 8.927685 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616948 5.600281 6.417945 7.181056 7.194804 33 H 3.148158 3.671646 4.080248 4.070595 3.593795 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294817 8.306224 9.593913 10.024531 9.210573 37 H 8.335436 9.139974 10.509770 11.159165 10.518724 38 H 10.049566 10.624837 12.009953 12.843235 12.381166 39 H 8.134069 8.165242 9.447516 10.583528 10.567218 40 H 5.881352 6.107131 7.445938 8.457200 8.301729 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651458 4.732495 5.438039 5.221052 47 H 4.004022 4.723063 5.635193 5.956286 5.402156 48 H 2.662843 3.187461 3.923781 4.232160 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462102 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026038 4.972629 0.000000 35 H 2.829464 7.117589 4.766392 3.474561 0.000000 36 H 7.850880 8.751911 8.539375 5.213391 5.205144 37 H 9.141949 8.403473 9.278365 5.631064 6.814882 38 H 11.035661 9.149344 10.906077 7.019984 8.938919 39 H 9.429217 7.386014 9.487663 5.010172 8.078584 40 H 7.113770 6.459451 7.565896 2.740055 5.624285 41 H 3.368894 5.262451 4.235586 3.170677 4.520368 42 H 3.389605 7.960971 4.837569 6.929719 6.060491 43 H 2.135754 7.984204 4.096515 6.552614 4.572661 44 H 2.806491 5.154002 2.676838 3.641806 2.556949 45 H 4.104421 4.599070 3.786383 2.555045 3.024812 46 H 4.246075 7.405854 6.245128 2.639476 3.062180 47 H 4.424373 8.587221 6.821986 3.870946 2.512267 48 H 3.062523 7.870426 5.725291 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707940 2.456663 0.000000 39 H 6.301640 4.959094 4.305496 0.000000 40 H 4.763460 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801659 10.082777 7.316164 5.416174 42 H 11.087535 12.242294 13.914777 11.558748 9.475782 43 H 9.723459 11.167130 13.133736 11.532034 9.223422 44 H 6.023855 7.103660 9.055047 8.290339 6.096553 45 H 4.826092 5.525883 7.338634 6.660642 4.587142 46 H 5.803124 6.868281 8.444917 6.372312 4.036971 47 H 5.371100 6.958230 8.858595 7.544100 5.157620 48 H 6.700430 8.105736 9.917369 8.081582 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772391 0.000000 46 H 3.490521 6.393202 6.056328 4.762126 4.404014 47 H 4.891512 6.870248 5.982051 4.903851 4.822664 48 H 3.550619 5.129055 4.541985 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594493650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000028 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2368 2299. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 0.000000627 0.000000222 2 9 0.000000314 0.000001063 0.000000640 3 9 -0.000000310 0.000000478 -0.000000050 4 8 -0.000000110 -0.000000026 -0.000000035 5 7 0.000000668 -0.000000130 0.000000514 6 7 0.000000557 -0.000000488 0.000000104 7 7 0.000001085 -0.000000326 0.000000512 8 7 -0.000000213 0.000000048 -0.000000148 9 7 -0.000000445 -0.000002048 -0.000001116 10 6 0.000000830 -0.000000733 0.000000419 11 6 0.000000715 -0.000000250 0.000000554 12 6 0.000000463 0.000000221 0.000000422 13 6 -0.000000009 0.000000363 0.000000154 14 6 -0.000000167 0.000000629 0.000000124 15 6 -0.000000549 0.000000789 -0.000000104 16 6 -0.000000030 0.000000310 0.000000184 17 6 -0.000000089 0.000000156 0.000000079 18 6 -0.000000110 -0.000000067 -0.000000360 19 6 -0.000000456 -0.000001674 -0.000001004 20 6 -0.000000212 -0.000000537 -0.000000412 21 6 -0.000000097 -0.000000735 -0.000000236 22 6 -0.000000140 -0.000001138 -0.000000538 23 6 -0.000000274 -0.000001351 -0.000000744 24 6 -0.000000434 -0.000001128 -0.000000696 25 6 -0.000000343 -0.000000745 -0.000000605 26 6 0.000000006 0.000000549 0.000000254 27 6 -0.000000160 0.000000424 0.000000074 28 6 -0.000000181 0.000000651 0.000000097 29 6 -0.000000045 0.000000970 0.000000370 30 6 0.000000137 0.000001121 0.000000537 31 6 0.000000181 0.000000924 0.000000464 32 1 0.000000908 -0.000001013 0.000000257 33 1 0.000000821 0.000000262 0.000000652 34 1 -0.000000132 -0.000000108 -0.000000188 35 1 -0.000000022 0.000000867 0.000000328 36 1 -0.000000060 0.000000138 0.000000044 37 1 0.000000025 -0.000000585 -0.000000186 38 1 -0.000000085 -0.000001265 -0.000000552 39 1 -0.000000593 -0.000001270 -0.000000937 40 1 -0.000000469 -0.000000581 -0.000000563 41 1 -0.000000242 0.000000139 -0.000000128 42 1 -0.000000054 0.000001139 0.000000411 43 1 0.000000253 0.000001397 0.000000721 44 1 0.000000599 0.000000436 0.000000601 45 1 0.000000464 0.000000000 0.000000299 46 1 -0.000000690 0.000000536 -0.000000287 47 1 -0.000000677 0.000000985 -0.000000112 48 1 -0.000000573 0.000000975 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000597 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 0.000000031 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 4.64D-11 DEPred=-7.47D-12 R=-6.21D+00 Trust test=-6.21D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.80640261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 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0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-8.194851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976632 6.695427 2 9 0 -1.994690 10.815163 2.800199 3 9 0 2.387065 9.360028 -0.035994 4 8 0 1.081030 8.426383 4.479691 5 7 0 1.111809 11.204131 5.090488 6 7 0 2.122532 10.931644 5.940639 7 7 0 2.691129 12.623235 4.552734 8 7 0 -0.489728 7.380873 6.490463 9 7 0 3.765543 4.212360 11.970360 10 6 0 3.042684 11.807413 5.578804 11 6 0 1.467820 12.209638 4.271983 12 6 0 -0.110347 10.433943 5.116213 13 6 0 -0.055251 9.193688 4.184282 14 6 0 -1.352908 8.342872 4.379065 15 6 0 -1.366171 7.118972 3.456174 16 6 0 -1.476040 7.894218 5.808501 17 6 0 -2.183966 7.277355 8.050535 18 6 0 -0.864697 7.031788 7.769195 19 6 0 2.980430 4.692424 11.260083 20 6 0 0.122871 6.437171 8.679381 21 6 0 -0.115404 6.360234 10.059250 22 6 0 0.815448 5.786588 10.908680 23 6 0 2.015177 5.282120 10.387267 24 6 0 2.268709 5.360190 9.011581 25 6 0 1.328071 5.933198 8.170873 26 6 0 0.069018 9.646631 2.734898 27 6 0 1.185416 9.289379 1.978347 28 6 0 1.299981 9.719839 0.665838 29 6 0 0.336202 10.505660 0.054432 30 6 0 -0.782285 10.869039 0.796878 31 6 0 -0.894953 10.438598 2.108464 32 1 0 4.000110 11.862377 6.079628 33 1 0 0.813094 12.606159 3.508428 34 1 0 0.897908 7.979770 5.329482 35 1 0 -2.211510 8.977349 4.142500 36 1 0 -2.733962 7.070003 8.957330 37 1 0 -1.029308 6.766872 10.479608 38 1 0 0.623712 5.734038 11.974922 39 1 0 3.197107 4.969588 8.608833 40 1 0 1.518937 5.987336 7.104946 41 1 0 1.958319 8.675347 2.423473 42 1 0 0.459782 10.823353 -0.974729 43 1 0 -1.569056 11.481930 0.371084 44 1 0 -0.941544 11.084419 4.839238 45 1 0 -0.251312 10.109650 6.148733 46 1 0 -0.485298 6.498885 3.638161 47 1 0 -2.260647 6.517209 3.635765 48 1 0 -1.365698 7.427318 2.407834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916358 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879053 5.595338 2.844276 0.000000 6 N 5.931241 5.179522 6.185475 3.081466 1.348543 7 N 7.626802 5.319530 5.638918 4.495700 2.190271 8 N 2.553702 5.260923 7.401867 2.757459 4.375175 9 N 9.342806 12.683420 13.135875 9.004150 10.161683 10 C 7.211650 5.837837 6.159991 4.060481 2.081029 11 C 6.590661 4.012442 5.246328 3.808644 1.344522 12 C 4.083923 3.009983 5.825427 2.419677 1.444825 13 C 4.031223 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002819 5.874925 2.437448 3.842883 15 C 3.712542 3.806202 5.595029 2.957313 5.049742 16 C 1.734623 4.225021 7.157534 2.930451 4.262398 17 C 1.713046 6.333873 9.519654 4.973067 5.919763 18 C 2.540639 6.346789 8.770155 4.068364 5.337648 19 C 8.183166 11.567601 12.236827 7.970188 9.162858 20 C 3.979676 7.629919 9.467176 4.744727 6.048310 21 C 4.695247 8.721922 10.824742 6.068930 7.046842 22 C 6.069245 9.946402 11.620040 6.954923 7.955436 23 C 6.759229 10.210642 11.198750 6.757106 7.996384 24 C 6.292593 9.301321 9.892993 5.599121 7.131973 25 C 4.977817 7.982385 8.956411 4.461147 6.108869 26 C 5.260881 2.372472 3.623992 2.357430 3.010320 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670766 29 C 7.835392 3.614981 2.350891 4.945814 5.143082 30 C 6.922494 2.342247 3.607710 4.796000 4.704781 31 C 5.602187 1.352672 4.066159 3.684594 3.674997 32 H 7.998994 6.912954 6.801801 4.784024 3.123134 33 H 6.771974 3.404836 5.057438 4.299496 2.134907 34 H 4.096821 4.775337 5.736813 0.977314 3.240274 35 H 2.843563 2.286120 6.225202 3.355306 4.111166 36 H 2.447718 7.244516 10.599481 6.036819 6.843496 37 H 4.419104 8.734640 11.356669 6.573166 7.301798 38 H 6.765907 10.809690 12.669621 7.977240 8.806565 39 H 7.118197 9.739904 9.729602 5.785934 7.456322 40 H 4.922005 7.361001 7.944917 3.610080 5.607026 41 H 6.555292 4.510767 2.588742 2.249367 3.771511 42 H 8.869090 4.502731 2.595567 5.990168 6.112037 43 H 7.364215 2.554670 4.507669 5.765411 5.434794 44 H 4.146817 2.310691 6.149882 3.359350 2.072128 45 H 3.494279 3.840546 6.765635 2.719233 2.043495 46 H 4.204403 4.648731 5.471382 2.622366 5.176808 47 H 3.462202 4.386493 6.569982 3.940045 5.954571 48 H 4.608833 3.468007 4.877590 3.358153 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442317 6.430786 0.000000 9 N 9.176371 11.265805 7.627324 0.000000 10 C 1.320824 1.357194 5.736141 9.952856 0.000000 11 C 2.201438 1.321502 5.663093 11.335828 2.085608 12 C 2.431694 3.599831 3.369529 10.035434 3.470162 13 C 3.293634 4.409099 2.965391 10.001755 4.286427 14 C 4.606402 5.891171 2.475586 10.044273 5.723954 15 C 5.734116 6.925391 3.169173 10.357328 6.776802 16 C 4.710960 6.426963 1.304380 8.888125 5.982034 17 C 6.029214 8.036144 2.305425 7.756022 7.344982 18 C 5.241758 7.365718 1.377540 6.858431 6.547674 19 C 8.243806 10.390861 6.482208 1.162479 9.105156 20 C 5.630243 7.867182 2.461140 5.389748 6.854078 21 C 6.547450 8.799064 3.730691 4.829850 7.727851 22 C 7.270591 9.521343 4.875025 3.508335 8.343770 23 C 7.190351 9.401631 5.085705 2.591206 8.170468 24 C 6.363423 8.532970 4.248314 3.508902 7.345045 25 C 5.530784 7.726931 2.867740 4.831009 6.645685 26 C 4.018079 4.363504 4.421553 11.335314 4.647523 27 C 4.390328 4.473168 5.177615 11.501021 4.770034 28 C 5.474357 5.047074 6.526874 12.814192 5.615355 29 C 6.166026 5.501320 7.202010 13.905227 6.287948 30 C 5.907636 5.408166 6.683547 13.778273 6.194978 31 C 4.902436 4.858712 5.358714 12.559588 5.424196 32 H 2.100209 2.150289 6.356989 9.658079 1.081901 33 H 3.230214 2.148926 6.155769 12.279133 3.145715 34 H 3.253733 5.037931 1.905804 8.155855 4.394665 35 H 5.082962 6.123451 3.320573 10.941009 6.138305 36 H 6.899147 8.925832 3.349426 7.712849 8.199216 37 H 6.919657 9.125046 4.072028 5.633691 8.124411 38 H 8.103958 10.335576 5.833618 3.490935 9.145908 39 H 6.619674 8.676766 4.888204 3.492330 7.480693 40 H 5.115282 7.205759 2.520767 5.645355 6.206787 41 H 4.181902 4.544951 4.920265 10.692397 4.576221 42 H 7.113283 6.226663 8.275345 14.906664 7.112563 43 H 6.704519 6.077660 7.445161 14.691759 6.963794 44 H 3.259599 3.955547 4.080065 10.965161 4.116279 45 H 2.520737 4.186082 2.760407 9.208935 3.749351 46 H 5.634850 6.959439 2.985557 9.629298 6.662824 47 H 6.634150 7.914826 3.468627 10.540054 7.738668 48 H 6.076904 6.932243 4.175804 11.318457 6.976684 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379851 1.552341 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883191 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965566 2.518999 1.503243 2.479218 17 C 7.206971 4.782697 4.811619 3.912248 4.669265 18 C 6.669427 4.379727 4.263873 3.667462 4.342952 19 C 10.374489 8.959078 8.918727 8.913585 9.256461 20 C 7.386164 5.359546 5.275986 4.929740 5.473938 21 C 8.379414 6.405368 6.522831 6.142212 6.763188 22 C 9.258883 7.483827 7.588411 7.339770 7.878741 23 C 9.256717 7.670928 7.619978 7.537287 7.927648 24 C 8.367804 6.824717 6.587816 6.593384 6.867912 25 C 7.390168 5.626429 5.332662 5.231825 5.558182 26 C 3.299740 2.514497 1.523586 2.534748 2.994840 27 C 3.724034 3.582629 2.532698 3.619725 3.661316 28 C 4.385379 4.722797 3.806959 4.766750 4.653907 29 C 4.687413 5.081946 4.350881 5.121835 5.093091 30 C 4.351613 4.392888 3.848361 4.420315 4.634197 31 C 3.660614 3.108406 2.562015 3.123687 3.613625 32 H 3.130601 4.456956 5.211544 6.628245 7.627541 33 H 1.081162 2.855914 3.585493 4.860575 5.904334 34 H 4.397145 2.661771 1.921872 2.470082 3.062076 35 H 4.899177 2.735812 2.167488 1.093491 2.153882 36 H 8.125472 5.740524 5.870905 4.948537 5.668859 37 H 8.625193 6.561851 6.816843 6.309130 7.040318 38 H 10.098573 8.346845 8.551271 8.271039 8.857016 39 H 8.614930 7.279891 6.928023 7.069132 7.210635 40 H 6.837056 5.136334 4.614004 4.607219 4.787273 41 H 4.018556 3.823989 2.724626 3.859936 3.813268 42 H 5.519594 6.129949 5.434746 6.172661 6.057182 43 H 4.996918 5.073693 4.697673 5.095519 5.347368 44 H 2.718995 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732534 4.175757 46 H 6.068699 4.220178 2.783011 2.168403 1.092503 47 H 6.834471 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236863 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719460 3.025722 2.501355 3.715882 1.402402 22 C 5.975353 4.403165 3.772238 2.451087 2.423364 23 C 6.322717 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942211 3.762446 2.451167 2.423812 25 C 4.158058 3.762399 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749207 10.281015 6.755769 27 C 4.868255 7.229969 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983923 8.545613 12.897762 9.538755 30 C 5.869175 8.214648 7.958925 12.719561 9.088158 31 C 4.527893 6.852973 6.606902 11.479949 7.760434 32 H 6.768162 7.946679 7.060848 8.904217 7.157133 33 H 5.721264 7.616382 7.214065 11.287723 8.079083 34 H 2.423305 4.170788 3.155574 7.093347 3.768570 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939257 37 H 4.825942 2.737557 2.728299 4.581537 2.162646 38 H 6.862950 5.066132 4.646251 2.673963 3.406732 39 H 6.183335 5.881619 4.632053 2.674489 3.407301 40 H 3.779796 4.033582 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264779 9.746489 6.893090 42 H 7.638027 10.050817 9.622184 13.915193 10.609145 43 H 6.515047 8.776704 8.662097 13.614900 9.866104 44 H 3.376765 5.133204 5.001437 9.872524 6.121812 45 H 2.554185 3.920957 3.532049 8.118891 4.475633 46 H 2.763856 4.791715 4.182508 8.565528 5.078147 47 H 2.689338 4.480390 4.393030 9.430214 5.579034 48 H 3.434342 5.703694 5.399226 10.233806 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029978 9.070160 9.021932 7.912583 6.702584 27 C 8.693274 9.599858 9.351822 8.128864 7.044976 28 C 10.076033 10.982761 10.710324 9.465537 8.406247 29 C 10.839044 11.845422 11.699223 10.509089 9.368449 30 C 10.323060 11.429462 11.446179 10.350716 9.120961 31 C 8.969713 10.100024 10.178247 9.135207 7.873581 32 H 7.940304 8.389101 8.111442 7.339791 6.831417 33 H 9.098734 10.063314 10.119535 9.214531 8.156716 34 H 5.101020 5.995356 5.840103 4.722197 3.528031 35 H 6.800800 8.069983 8.397424 7.540833 6.166302 36 H 2.928284 4.248910 5.272151 5.287072 4.290799 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244099 9.036029 8.656745 7.381719 6.399156 42 H 11.916332 12.911658 12.736541 11.525830 10.407189 43 H 11.054656 12.213259 12.312932 11.263318 10.000924 44 H 7.088649 8.245736 8.555086 7.776951 6.541102 45 H 5.419293 6.517970 6.812283 6.091287 4.901659 46 H 6.433228 7.420226 7.299543 6.144495 4.914651 47 H 6.774058 7.930413 8.086463 7.124124 5.812673 48 H 7.825986 8.928257 8.927684 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616960 5.600297 6.417966 7.181079 7.194822 33 H 3.148143 3.671621 4.080223 4.070579 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762262 4.039805 4.996903 5.053599 4.100531 36 H 7.294818 8.306224 9.593913 10.024532 9.210575 37 H 8.335458 9.139993 10.509789 11.159186 10.518747 38 H 10.049583 10.624851 12.009968 12.843251 12.381184 39 H 8.134051 8.165222 9.447494 10.583508 10.567200 40 H 5.881328 6.107105 7.445913 8.457177 8.301708 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741663 3.991343 4.929886 4.986177 4.051225 45 H 3.459953 4.486553 5.711445 6.135349 5.431478 46 H 3.321364 3.651455 4.732491 5.438034 5.221047 47 H 4.004021 4.723062 5.635191 5.956283 5.402153 48 H 2.662842 3.187461 3.923779 4.232157 3.844605 31 32 33 34 35 31 C 0.000000 32 H 6.462115 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026034 4.972616 0.000000 35 H 2.829465 7.117589 4.766397 3.474561 0.000000 36 H 7.850883 8.751899 8.539389 5.213390 5.205143 37 H 9.141973 8.403513 9.278419 5.631082 6.814891 38 H 11.035679 9.149377 10.906119 7.019998 8.938925 39 H 9.429201 7.385948 9.487617 5.010156 8.078578 40 H 7.113749 6.459380 7.565842 2.740026 5.624278 41 H 3.368894 5.262465 4.235558 3.170676 4.520369 42 H 3.389605 7.960996 4.837554 6.929719 6.060492 43 H 2.135754 7.984223 4.096517 6.552613 4.572663 44 H 2.806490 5.154001 2.676846 3.641808 2.556951 45 H 4.104420 4.599067 3.786387 2.555048 3.024807 46 H 4.246072 7.405855 6.245114 2.639478 3.062180 47 H 4.424372 8.587221 6.821980 3.870947 2.512267 48 H 3.062520 7.870433 5.725280 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305442 0.000000 38 H 4.707933 2.456662 0.000000 39 H 6.301649 4.959094 4.305496 0.000000 40 H 4.763470 4.299951 4.958049 2.472599 0.000000 41 H 8.202799 8.801676 10.082790 7.316141 5.416147 42 H 11.087535 12.242314 13.914793 11.558728 9.475760 43 H 9.723462 11.167154 13.133755 11.532017 9.223402 44 H 6.023867 7.103709 9.055086 8.290322 6.096527 45 H 4.826098 5.525931 7.338673 6.660625 4.587112 46 H 5.803121 6.868272 8.444908 6.372319 4.036984 47 H 5.371094 6.958211 8.858578 7.544111 5.157638 48 H 6.700426 8.105731 9.917364 8.081585 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477583 5.986158 4.529479 0.000000 45 H 4.562594 7.194355 6.082831 1.772391 0.000000 46 H 3.490519 6.393196 6.056324 4.762128 4.404015 47 H 4.891512 6.870246 5.982048 4.903854 4.822662 48 H 3.550621 5.129051 4.541980 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594069977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000027 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3474. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2651 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2849 1738. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000012 0.000000593 0.000000198 2 9 0.000000325 0.000001068 0.000000639 3 9 -0.000000342 0.000000496 -0.000000046 4 8 -0.000000138 0.000000006 -0.000000138 5 7 0.000000662 -0.000000077 0.000000280 6 7 0.000000734 -0.000000578 0.000000413 7 7 0.000000748 -0.000000468 0.000000439 8 7 -0.000000180 -0.000000019 -0.000000077 9 7 -0.000000423 -0.000002057 -0.000001096 10 6 0.000000831 -0.000000749 0.000000327 11 6 0.000000876 0.000000081 0.000000600 12 6 0.000000428 0.000000108 0.000000366 13 6 0.000000102 0.000000315 0.000000160 14 6 -0.000000129 0.000000620 0.000000149 15 6 -0.000000543 0.000000783 -0.000000082 16 6 -0.000000224 0.000000457 -0.000000063 17 6 -0.000000001 0.000000151 -0.000000024 18 6 -0.000000156 -0.000000177 0.000000040 19 6 -0.000000419 -0.000001709 -0.000000976 20 6 -0.000000227 -0.000000512 -0.000000333 21 6 -0.000000085 -0.000000713 -0.000000454 22 6 -0.000000137 -0.000001095 -0.000000571 23 6 -0.000000339 -0.000001314 -0.000000731 24 6 -0.000000480 -0.000001135 -0.000000788 25 6 -0.000000421 -0.000000748 -0.000000519 26 6 0.000000042 0.000000569 0.000000196 27 6 -0.000000144 0.000000419 0.000000044 28 6 -0.000000139 0.000000593 0.000000162 29 6 -0.000000014 0.000001001 0.000000339 30 6 0.000000118 0.000001135 0.000000542 31 6 0.000000115 0.000000916 0.000000485 32 1 0.000000900 -0.000001038 0.000000245 33 1 0.000000862 0.000000210 0.000000745 34 1 -0.000000166 -0.000000119 -0.000000123 35 1 -0.000000009 0.000000888 0.000000328 36 1 0.000000001 0.000000129 0.000000031 37 1 0.000000065 -0.000000551 -0.000000186 38 1 -0.000000053 -0.000001243 -0.000000524 39 1 -0.000000586 -0.000001306 -0.000000920 40 1 -0.000000482 -0.000000611 -0.000000594 41 1 -0.000000272 0.000000157 -0.000000137 42 1 -0.000000045 0.000001139 0.000000398 43 1 0.000000240 0.000001406 0.000000724 44 1 0.000000567 0.000000434 0.000000572 45 1 0.000000464 0.000000037 0.000000391 46 1 -0.000000681 0.000000539 -0.000000290 47 1 -0.000000685 0.000000979 -0.000000112 48 1 -0.000000570 0.000000987 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000035 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -2.27D-11 DEPred=-8.19D-12 R= 2.77D+00 Trust test= 2.77D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.42572665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 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0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13408 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0.00000 0.00000 0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-1.112243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976627 6.695422 2 9 0 -1.994689 10.815159 2.800202 3 9 0 2.387073 9.360043 -0.035990 4 8 0 1.081033 8.426378 4.479689 5 7 0 1.111803 11.204131 5.090490 6 7 0 2.122538 10.931640 5.940627 7 7 0 2.691106 12.623255 4.552739 8 7 0 -0.489727 7.380865 6.490460 9 7 0 3.765537 4.212358 11.970363 10 6 0 3.042679 11.807421 5.578794 11 6 0 1.467798 12.209653 4.271996 12 6 0 -0.110348 10.433934 5.116217 13 6 0 -0.055248 9.193683 4.184281 14 6 0 -1.352904 8.342865 4.379060 15 6 0 -1.366163 7.118965 3.456168 16 6 0 -1.476039 7.894209 5.808496 17 6 0 -2.183965 7.277353 8.050533 18 6 0 -0.864696 7.031785 7.769192 19 6 0 2.980426 4.692422 11.260085 20 6 0 0.122871 6.437169 8.679380 21 6 0 -0.115387 6.360273 10.059253 22 6 0 0.815464 5.786628 10.908685 23 6 0 2.015174 5.282118 10.387268 24 6 0 2.268689 5.360147 9.011576 25 6 0 1.328053 5.933156 8.170868 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185421 9.289384 1.978349 28 6 0 1.299987 9.719849 0.665841 29 6 0 0.336207 10.505670 0.054437 30 6 0 -0.782282 10.869044 0.796883 31 6 0 -0.894950 10.438598 2.108466 32 1 0 4.000110 11.862385 6.079608 33 1 0 0.813060 12.606180 3.508454 34 1 0 0.897911 7.979763 5.329480 35 1 0 -2.211507 8.977340 4.142494 36 1 0 -2.733960 7.070002 8.957327 37 1 0 -1.029275 6.766946 10.479613 38 1 0 0.623742 5.734110 11.974931 39 1 0 3.197072 4.969514 8.608826 40 1 0 1.518904 5.987264 7.104936 41 1 0 1.958325 8.675352 2.423474 42 1 0 0.459788 10.823367 -0.974723 43 1 0 -1.569053 11.481935 0.371090 44 1 0 -0.941549 11.084406 4.839246 45 1 0 -0.251308 10.109639 6.148737 46 1 0 -0.485290 6.498879 3.638158 47 1 0 -2.260638 6.517200 3.635756 48 1 0 -1.365686 7.427313 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441393 3.879047 5.595335 2.844281 0.000000 6 N 5.931245 5.179516 6.185454 3.081462 1.348543 7 N 7.626796 5.319518 5.638921 4.495714 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375178 9 N 9.342805 12.683416 13.135880 9.004151 10.161686 10 C 7.211652 5.837827 6.159974 4.060485 2.081029 11 C 6.590651 4.012431 5.246341 3.808660 1.344522 12 C 4.083916 3.009983 5.825426 2.419677 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712546 3.806204 5.595031 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333867 9.519655 4.973067 5.919758 18 C 2.540639 6.346784 8.770157 4.068364 5.337647 19 C 8.183164 11.567597 12.236832 7.970188 9.162860 20 C 3.979676 7.629914 9.467178 4.744726 6.048309 21 C 4.695248 8.721904 10.824734 6.068917 7.046812 22 C 6.069246 9.946386 11.620033 6.954912 7.955411 23 C 6.759228 10.210638 11.198754 6.757106 7.996386 24 C 6.292591 9.301329 9.893009 5.599134 7.132002 25 C 4.977814 7.982394 8.956427 4.461163 6.108901 26 C 5.260879 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143076 30 C 6.922490 2.342247 3.607710 4.796000 4.704774 31 C 5.602183 1.352672 4.066159 3.684594 3.674991 32 H 7.998999 6.912944 6.801775 4.784025 3.123134 33 H 6.771958 3.404824 5.057471 4.299518 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240280 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244510 10.599482 6.036818 6.843490 37 H 4.419105 8.734610 11.356650 6.573143 7.301745 38 H 6.765908 10.809667 12.669607 7.977222 8.806524 39 H 7.118195 9.739922 9.729630 5.785958 7.456373 40 H 4.922001 7.361022 7.944947 3.610115 5.607087 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112030 43 H 7.364211 2.554670 4.507669 5.765411 5.434786 44 H 4.146803 2.310692 6.149884 3.359350 2.072128 45 H 3.494275 3.840550 6.765633 2.719231 2.043495 46 H 4.204407 4.648734 5.471388 2.622364 5.176810 47 H 3.462209 4.386494 6.569984 3.940044 5.954572 48 H 4.608836 3.468012 4.877591 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442325 6.430795 0.000000 9 N 9.176379 11.265822 7.627323 0.000000 10 C 1.320824 1.357194 5.736151 9.952873 0.000000 11 C 2.201438 1.321502 5.663098 11.335837 2.085608 12 C 2.431695 3.599830 3.369526 10.035428 3.470162 13 C 3.293629 4.409103 2.965390 10.001753 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723955 15 C 5.734113 6.925396 3.169172 10.357327 6.776802 16 C 4.710966 6.426967 1.304380 8.888125 5.982040 17 C 6.029219 8.036140 2.305425 7.756020 7.344986 18 C 5.241764 7.365721 1.377540 6.858430 6.547681 19 C 8.243813 10.390876 6.482208 1.162479 9.105172 20 C 5.630249 7.867188 2.461140 5.389747 6.854088 21 C 6.547426 8.799037 3.730687 4.829850 7.727827 22 C 7.270571 9.521321 4.875022 3.508335 8.343751 23 C 7.190358 9.401644 5.085704 2.591206 8.170482 24 C 6.363460 8.533019 4.248316 3.508902 7.345094 25 C 5.530825 7.726979 2.867744 4.831009 6.645734 26 C 4.018067 4.363503 4.421553 11.335314 4.647514 27 C 4.390312 4.473172 5.177616 11.501024 4.770023 28 C 5.474339 5.047073 6.526875 12.814196 5.615339 29 C 6.166008 5.501312 7.202011 13.905228 6.287930 30 C 5.907622 5.408154 6.683547 13.778272 6.194961 31 C 4.902425 4.858703 5.358713 12.559587 5.424184 32 H 2.100209 2.150289 6.357001 9.658102 1.081901 33 H 3.230214 2.148926 6.155773 12.279140 3.145715 34 H 3.253734 5.037945 1.905805 8.155854 4.394673 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899153 8.925826 3.349426 7.712845 8.199219 37 H 6.919609 9.124989 4.072021 5.633692 8.124360 38 H 8.103921 10.335533 5.833613 3.490935 9.145870 39 H 6.619733 8.676843 4.888208 3.492330 7.480770 40 H 5.115354 7.205841 2.520775 5.645355 6.206870 41 H 4.181886 4.544962 4.920268 10.692401 4.576213 42 H 7.113264 6.226654 8.275346 14.906666 7.112543 43 H 6.704506 6.077644 7.445160 14.691758 6.963777 44 H 3.259602 3.955544 4.080058 10.965152 4.116279 45 H 2.520742 4.186082 2.760403 9.208925 3.749353 46 H 5.634846 6.959449 2.985556 9.629297 6.662826 47 H 6.634149 7.914830 3.468627 10.540055 7.738669 48 H 6.076897 6.932245 4.175803 11.318456 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379858 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206962 4.782688 4.811617 3.912248 4.669269 18 C 6.669425 4.379719 4.263871 3.667461 4.342954 19 C 10.374497 8.959071 8.918725 8.913584 9.256460 20 C 7.386165 5.359538 5.275984 4.929740 5.473939 21 C 8.379383 6.405337 6.522815 6.142207 6.763193 22 C 9.258857 7.483801 7.588397 7.339766 7.878745 23 C 9.256723 7.670922 7.619976 7.537286 7.927647 24 C 8.367842 6.824731 6.587826 6.593386 6.867907 25 C 7.390206 5.626446 5.332675 5.231828 5.558177 26 C 3.299746 2.514497 1.523586 2.534748 2.994842 27 C 3.724047 3.582629 2.532698 3.619725 3.661318 28 C 4.385389 4.722796 3.806959 4.766751 4.653910 29 C 4.687415 5.081946 4.350881 5.121835 5.093094 30 C 4.351609 4.392888 3.848361 4.420315 4.634200 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585504 4.860578 5.904344 34 H 4.397159 2.661770 1.921872 2.470083 3.062074 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125461 5.740515 5.870902 4.948538 5.668864 37 H 8.625134 6.561802 6.816816 6.309120 7.040326 38 H 10.098530 8.346808 8.551251 8.271033 8.857023 39 H 8.614993 7.279920 6.928044 7.069137 7.210627 40 H 6.837126 5.136375 4.614033 4.607227 4.787261 41 H 4.018574 3.823988 2.724626 3.859936 3.813269 42 H 5.519596 6.129948 5.434746 6.172661 6.057185 43 H 4.996909 5.073692 4.697673 5.095519 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068710 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707050 3.511151 2.170146 1.092913 48 H 5.862980 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942208 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860725 6.240624 5.749205 10.281015 6.755768 27 C 4.868256 7.229969 6.544739 10.512123 7.359888 28 C 6.122596 8.522756 7.897414 11.846387 8.739473 29 C 6.573672 8.983922 8.545613 12.897763 9.538755 30 C 5.869174 8.214645 7.958923 12.719561 9.088156 31 C 4.527891 6.852969 6.606899 11.479948 7.760431 32 H 6.768170 7.946688 7.060859 8.904239 7.157147 33 H 5.721262 7.616366 7.214059 11.287729 8.079080 34 H 2.423307 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215237 6.603771 2.939255 37 H 4.825936 2.737564 2.728297 4.581538 2.162645 38 H 6.862946 5.066135 4.646251 2.673963 3.406732 39 H 6.183338 5.881614 4.632053 2.674488 3.407301 40 H 3.779800 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746493 6.893092 42 H 7.638027 10.050816 9.622184 13.915195 10.609145 43 H 6.515045 8.776700 8.662094 13.614898 9.866101 44 H 3.376756 5.133188 5.001424 9.872514 6.121800 45 H 2.554184 3.920948 3.532040 8.118881 4.475622 46 H 2.763856 4.791719 4.182509 8.565527 5.078148 47 H 2.689339 4.480397 4.393033 9.430215 5.579037 48 H 3.434342 5.703698 5.399227 10.233805 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029964 9.070148 9.021931 7.912595 6.702597 27 C 8.693262 9.599848 9.351823 8.128878 7.044991 28 C 10.076022 10.982752 10.710326 9.465552 8.406263 29 C 10.839031 11.845411 11.699224 10.509102 9.368462 30 C 10.323046 11.429449 11.446178 10.350727 9.120973 31 C 8.969697 10.100010 10.178245 9.135218 7.873592 32 H 7.940285 8.389087 8.111462 7.339847 6.831472 33 H 9.098700 10.063286 10.119538 9.214565 8.156750 34 H 5.101008 5.995347 5.840102 4.722209 3.528046 35 H 6.800794 8.069978 8.397423 7.540836 6.166307 36 H 2.928290 4.248913 5.272147 5.287064 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244089 9.036021 8.656749 7.381735 6.399174 42 H 11.916320 12.911648 12.736543 11.525844 10.407203 43 H 11.054640 12.213245 12.312930 11.263328 10.000935 44 H 7.088615 8.245705 8.555076 7.776961 6.541114 45 H 5.419258 6.517940 6.812272 6.091298 4.901673 46 H 6.433235 7.420232 7.299543 6.144488 4.914643 47 H 6.774071 7.930425 8.086465 7.124115 5.812662 48 H 7.825990 8.928260 8.927683 7.816095 6.534627 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600280 6.417943 7.181055 7.194802 33 H 3.148160 3.671650 4.080251 4.070598 3.593797 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294816 8.306224 9.593913 10.024530 9.210572 37 H 8.335433 9.139971 10.509767 11.159162 10.518720 38 H 10.049564 10.624835 12.009951 12.843233 12.381164 39 H 8.134073 8.165247 9.447520 10.583532 10.567222 40 H 5.881356 6.107136 7.445942 8.457204 8.301733 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321367 3.651460 4.732496 5.438040 5.221052 47 H 4.004022 4.723063 5.635194 5.956286 5.402156 48 H 2.662844 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462101 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026040 4.972632 0.000000 35 H 2.829463 7.117589 4.766392 3.474561 0.000000 36 H 7.850879 8.751909 8.539371 5.213390 5.205144 37 H 9.141946 8.403467 9.278357 5.631061 6.814881 38 H 11.035659 9.149341 10.906073 7.019983 8.938918 39 H 9.429221 7.386033 9.487676 5.010176 8.078585 40 H 7.113774 6.459468 7.565908 2.740061 5.624286 41 H 3.368894 5.262450 4.235590 3.170677 4.520368 42 H 3.389605 7.960969 4.837572 6.929719 6.060490 43 H 2.135754 7.984203 4.096516 6.552614 4.572661 44 H 2.806491 5.154002 2.676837 3.641806 2.556948 45 H 4.104421 4.599071 3.786383 2.555045 3.024813 46 H 4.246076 7.405854 6.245131 2.639475 3.062180 47 H 4.424373 8.587221 6.821987 3.870946 2.512267 48 H 3.062524 7.870425 5.725293 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305461 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301639 4.959094 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801656 10.082775 7.316169 5.416179 42 H 11.087534 12.242291 13.914775 11.558752 9.475786 43 H 9.723458 11.167127 13.133734 11.532037 9.223425 44 H 6.023851 7.103654 9.055044 8.290346 6.096560 45 H 4.826089 5.525877 7.338631 6.660650 4.587150 46 H 5.803126 6.868282 8.444917 6.372307 4.036966 47 H 5.371102 6.958233 8.858596 7.544094 5.157614 48 H 6.700431 8.105736 9.917369 8.081578 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490522 6.393203 6.056329 4.762126 4.404014 47 H 4.891513 6.870249 5.982051 4.903851 4.822664 48 H 3.550620 5.129055 4.541985 4.412030 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593803410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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 4.44D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3574 3374. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1615 1397. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000041 0.000000584 0.000000258 2 9 0.000000314 0.000001065 0.000000644 3 9 -0.000000312 0.000000474 -0.000000046 4 8 -0.000000077 -0.000000031 -0.000000045 5 7 0.000000509 -0.000000151 0.000000486 6 7 0.000000665 -0.000000544 0.000000199 7 7 0.000001065 -0.000000447 0.000000637 8 7 -0.000000066 0.000000029 -0.000000192 9 7 -0.000000442 -0.000002046 -0.000001113 10 6 0.000000853 -0.000000576 0.000000276 11 6 0.000000858 -0.000000146 0.000000498 12 6 0.000000408 0.000000209 0.000000395 13 6 -0.000000016 0.000000335 0.000000161 14 6 -0.000000167 0.000000606 0.000000119 15 6 -0.000000555 0.000000806 -0.000000096 16 6 -0.000000213 0.000000407 0.000000103 17 6 -0.000000123 0.000000176 0.000000027 18 6 -0.000000212 -0.000000090 -0.000000189 19 6 -0.000000432 -0.000001690 -0.000000986 20 6 -0.000000188 -0.000000550 -0.000000396 21 6 -0.000000108 -0.000000727 -0.000000259 22 6 -0.000000180 -0.000001120 -0.000000524 23 6 -0.000000281 -0.000001347 -0.000000743 24 6 -0.000000406 -0.000001135 -0.000000722 25 6 -0.000000368 -0.000000729 -0.000000612 26 6 0.000000004 0.000000553 0.000000254 27 6 -0.000000143 0.000000418 0.000000062 28 6 -0.000000198 0.000000671 0.000000084 29 6 -0.000000034 0.000000957 0.000000385 30 6 0.000000152 0.000001121 0.000000528 31 6 0.000000160 0.000000935 0.000000455 32 1 0.000000870 -0.000001039 0.000000249 33 1 0.000000798 0.000000251 0.000000662 34 1 -0.000000132 -0.000000117 -0.000000181 35 1 -0.000000014 0.000000865 0.000000338 36 1 -0.000000039 0.000000142 0.000000013 37 1 0.000000047 -0.000000589 -0.000000187 38 1 -0.000000077 -0.000001259 -0.000000544 39 1 -0.000000585 -0.000001280 -0.000000939 40 1 -0.000000465 -0.000000590 -0.000000572 41 1 -0.000000246 0.000000131 -0.000000121 42 1 -0.000000056 0.000001139 0.000000415 43 1 0.000000253 0.000001400 0.000000721 44 1 0.000000594 0.000000435 0.000000615 45 1 0.000000469 -0.000000000 0.000000324 46 1 -0.000000680 0.000000531 -0.000000285 47 1 -0.000000671 0.000000988 -0.000000113 48 1 -0.000000573 0.000000976 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000027 Search for a local minimum. Step number 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= 3.64D-12 DEPred=-1.11D-11 R=-3.27D-01 Trust test=-3.27D-01 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.16950274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 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 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.665753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976628 6.695424 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387067 9.360033 -0.035992 4 8 0 1.081030 8.426381 4.479690 5 7 0 1.111807 11.204130 5.090489 6 7 0 2.122535 10.931641 5.940635 7 7 0 2.691122 12.623241 4.552736 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765542 4.212362 11.970361 10 6 0 3.042683 11.807415 5.578800 11 6 0 1.467813 12.209642 4.271988 12 6 0 -0.110348 10.433939 5.116215 13 6 0 -0.055250 9.193685 4.184282 14 6 0 -1.352907 8.342869 4.379063 15 6 0 -1.366169 7.118969 3.456171 16 6 0 -1.476041 7.894214 5.808499 17 6 0 -2.183967 7.277352 8.050534 18 6 0 -0.864697 7.031786 7.769194 19 6 0 2.980430 4.692426 11.260084 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115398 6.360248 10.059251 22 6 0 0.815454 5.786604 10.908682 23 6 0 2.015177 5.282121 10.387268 24 6 0 2.268702 5.360175 9.011579 25 6 0 1.328064 5.933183 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289381 1.978348 28 6 0 1.299983 9.719843 0.665839 29 6 0 0.336204 10.505664 0.054434 30 6 0 -0.782284 10.869042 0.796881 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000111 11.862378 6.079621 33 1 0 0.813082 12.606166 3.508438 34 1 0 0.897909 7.979767 5.329481 35 1 0 -2.211509 8.977346 4.142497 36 1 0 -2.733963 7.070000 8.957328 37 1 0 -1.029296 6.766899 10.479609 38 1 0 0.623723 5.734066 11.974925 39 1 0 3.197095 4.969563 8.608831 40 1 0 1.518925 5.987310 7.104942 41 1 0 1.958321 8.675348 2.423473 42 1 0 0.459784 10.823360 -0.974726 43 1 0 -1.569054 11.481934 0.371087 44 1 0 -0.941546 11.084414 4.839242 45 1 0 -0.251310 10.109645 6.148735 46 1 0 -0.485296 6.498883 3.638159 47 1 0 -2.260644 6.517206 3.635761 48 1 0 -1.365694 7.427317 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595337 2.844277 0.000000 6 N 5.931243 5.179520 6.185467 3.081464 1.348543 7 N 7.626801 5.319525 5.638918 4.495705 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683417 13.135875 9.004150 10.161681 10 C 7.211652 5.837833 6.159984 4.060482 2.081029 11 C 6.590658 4.012437 5.246332 3.808649 1.344522 12 C 4.083922 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002819 5.874925 2.437448 3.842884 15 C 3.712543 3.806203 5.595029 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919761 18 C 2.540639 6.346787 8.770156 4.068364 5.337648 19 C 8.183165 11.567598 12.236828 7.970187 9.162856 20 C 3.979676 7.629917 9.467176 4.744726 6.048309 21 C 4.695247 8.721915 10.824739 6.068924 7.046830 22 C 6.069245 9.946395 11.620037 6.954919 7.955425 23 C 6.759229 10.210640 11.198751 6.757106 7.996383 24 C 6.292592 9.301323 9.892998 5.599125 7.131981 25 C 4.977816 7.982388 8.956416 4.461152 6.108879 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945814 5.143079 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998997 6.912950 6.801791 4.784024 3.123134 33 H 6.771969 3.404831 5.057449 4.299504 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244514 10.599481 6.036819 6.843495 37 H 4.419104 8.734629 11.356662 6.573157 7.301778 38 H 6.765907 10.809681 12.669615 7.977233 8.806548 39 H 7.118196 9.739910 9.729611 5.785942 7.456338 40 H 4.922004 7.361008 7.944927 3.610092 5.607047 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364214 2.554670 4.507669 5.765411 5.434790 44 H 4.146813 2.310692 6.149883 3.359350 2.072128 45 H 3.494279 3.840548 6.765634 2.719232 2.043495 46 H 4.204404 4.648732 5.471384 2.622365 5.176809 47 H 3.462204 4.386494 6.569982 3.940045 5.954571 48 H 4.608834 3.468009 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442320 6.430788 0.000000 9 N 9.176371 11.265807 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952858 0.000000 11 C 2.201438 1.321502 5.663094 11.335828 2.085608 12 C 2.431695 3.599831 3.369527 10.035430 3.470162 13 C 3.293632 4.409100 2.965390 10.001753 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925393 3.169173 10.357328 6.776802 16 C 4.710962 6.426965 1.304380 8.888125 5.982037 17 C 6.029217 8.036143 2.305425 7.756021 7.344984 18 C 5.241760 7.365719 1.377540 6.858431 6.547677 19 C 8.243805 10.390863 6.482208 1.162479 9.105159 20 C 5.630244 7.867183 2.461140 5.389747 6.854080 21 C 6.547440 8.799053 3.730690 4.829850 7.727841 22 C 7.270582 9.521333 4.875024 3.508335 8.343761 23 C 7.190351 9.401633 5.085705 2.591206 8.170470 24 C 6.363434 8.532985 4.248314 3.508902 7.345060 25 C 5.530797 7.726946 2.867742 4.831009 6.645701 26 C 4.018075 4.363503 4.421553 11.335313 4.647520 27 C 4.390322 4.473169 5.177615 11.501021 4.770030 28 C 5.474351 5.047073 6.526874 12.814193 5.615349 29 C 6.166019 5.501317 7.202010 13.905226 6.287941 30 C 5.907630 5.408161 6.683547 13.778271 6.194971 31 C 4.902432 4.858708 5.358713 12.559586 5.424191 32 H 2.100209 2.150289 6.356993 9.658084 1.081901 33 H 3.230214 2.148926 6.155770 12.279133 3.145715 34 H 3.253733 5.037936 1.905804 8.155854 4.394668 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899150 8.925831 3.349426 7.712848 8.199218 37 H 6.919639 9.125025 4.072026 5.633691 8.124392 38 H 8.103943 10.335558 5.833616 3.490935 9.145892 39 H 6.619692 8.676791 4.888206 3.492330 7.480718 40 H 5.115307 7.205788 2.520770 5.645355 6.206816 41 H 4.181896 4.544955 4.920266 10.692397 4.576218 42 H 7.113276 6.226659 8.275346 14.906663 7.112555 43 H 6.704514 6.077653 7.445160 14.691757 6.963787 44 H 3.259600 3.955546 4.080062 10.965155 4.116279 45 H 2.520739 4.186082 2.760405 9.208929 3.749352 46 H 5.634849 6.959442 2.985557 9.629299 6.662825 47 H 6.634150 7.914827 3.468627 10.540056 7.738669 48 H 6.076901 6.932243 4.175804 11.318458 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669426 4.379724 4.263872 3.667462 4.342953 19 C 10.374489 8.959073 8.918725 8.913584 9.256461 20 C 7.386163 5.359542 5.275985 4.929740 5.473938 21 C 8.379402 6.405356 6.522825 6.142210 6.763190 22 C 9.258872 7.483816 7.588405 7.339769 7.878743 23 C 9.256717 7.670924 7.619976 7.537287 7.927648 24 C 8.367816 6.824721 6.587819 6.593385 6.867911 25 C 7.390180 5.626433 5.332666 5.231826 5.558181 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724038 3.582629 2.532698 3.619725 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660612 3.108406 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855913 3.585497 4.860576 5.904337 34 H 4.397150 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735812 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870904 4.948537 5.668861 37 H 8.625171 6.561832 6.816833 6.309126 7.040321 38 H 10.098555 8.346830 8.551263 8.271036 8.857020 39 H 8.614951 7.279900 6.928030 7.069134 7.210633 40 H 6.837080 5.136348 4.614014 4.607222 4.787269 41 H 4.018562 3.823989 2.724626 3.859936 3.813268 42 H 5.519594 6.129948 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718993 1.091202 2.188457 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068702 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281014 6.755768 27 C 4.868255 7.229969 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983922 8.545613 12.897761 9.538755 30 C 5.869175 8.214647 7.958924 12.719560 9.088157 31 C 4.527892 6.852971 6.606901 11.479948 7.760433 32 H 6.768165 7.946683 7.060852 8.904221 7.157137 33 H 5.721263 7.616377 7.214062 11.287723 8.079081 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915192 10.609144 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376761 5.133198 5.001431 9.872518 6.121807 45 H 2.554185 3.920954 3.532045 8.118885 4.475628 46 H 2.763856 4.791716 4.182509 8.565528 5.078148 47 H 2.689339 4.480393 4.393031 9.430216 5.579036 48 H 3.434342 5.703696 5.399226 10.233806 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070155 9.021931 7.912587 6.702588 27 C 8.693269 9.599853 9.351821 8.128868 7.044981 28 C 10.076029 10.982757 10.710324 9.465542 8.406252 29 C 10.839039 11.845417 11.699222 10.509093 9.368453 30 C 10.323055 11.429456 11.446178 10.350719 9.120965 31 C 8.969707 10.100018 10.178246 9.135210 7.873585 32 H 7.940295 8.389094 8.111447 7.339809 6.831435 33 H 9.098720 10.063302 10.119534 9.214541 8.156727 34 H 5.101015 5.995352 5.840102 4.722201 3.528036 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244095 9.036026 8.656746 7.381724 6.399162 42 H 11.916327 12.911654 12.736541 11.525834 10.407194 43 H 11.054650 12.213254 12.312931 11.263321 10.000928 44 H 7.088635 8.245723 8.555080 7.776953 6.541105 45 H 5.419278 6.517957 6.812277 6.091289 4.901662 46 H 6.433231 7.420229 7.299544 6.144494 4.914648 47 H 6.774063 7.930418 8.086465 7.124122 5.812670 48 H 7.825988 8.928259 8.927684 7.816098 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600291 6.417957 7.181069 7.194814 33 H 3.148149 3.671631 4.080233 4.070585 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294818 8.306224 9.593913 10.024531 9.210574 37 H 8.335449 9.139985 10.509781 11.159177 10.518737 38 H 10.049575 10.624845 12.009961 12.843244 12.381176 39 H 8.134058 8.165230 9.447503 10.583516 10.567207 40 H 5.881338 6.107116 7.445923 8.457187 8.301717 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732493 5.438036 5.221049 47 H 4.004022 4.723062 5.635192 5.956284 5.402154 48 H 2.662843 3.187461 3.923780 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026036 4.972621 0.000000 35 H 2.829465 7.117589 4.766395 3.474561 0.000000 36 H 7.850881 8.751904 8.539383 5.213390 5.205143 37 H 9.141963 8.403495 9.278396 5.631074 6.814887 38 H 11.035671 9.149361 10.906101 7.019992 8.938922 39 H 9.429207 7.385976 9.487636 5.010162 8.078580 40 H 7.113758 6.459411 7.565865 2.740038 5.624281 41 H 3.368894 5.262460 4.235570 3.170676 4.520368 42 H 3.389605 7.960985 4.837559 6.929719 6.060491 43 H 2.135754 7.984215 4.096516 6.552614 4.572662 44 H 2.806491 5.154002 2.676843 3.641807 2.556950 45 H 4.104420 4.599068 3.786386 2.555047 3.024809 46 H 4.246074 7.405855 6.245120 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870947 2.512267 48 H 3.062522 7.870430 5.725284 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801668 10.082784 7.316150 5.416158 42 H 11.087535 12.242305 13.914786 11.558736 9.475769 43 H 9.723461 11.167144 13.133747 11.532024 9.223411 44 H 6.023862 7.103688 9.055069 8.290329 6.096538 45 H 4.826095 5.525910 7.338656 6.660632 4.587124 46 H 5.803123 6.868276 8.444912 6.372315 4.036978 47 H 5.371097 6.958220 8.858585 7.544106 5.157630 48 H 6.700428 8.105733 9.917366 8.081583 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490519 6.393199 6.056326 4.762127 4.404015 47 H 4.891512 6.870247 5.982049 4.903853 4.822663 48 H 3.550620 5.129052 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594517508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000016 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2218. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2218. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2790 367. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000027 0.000000611 0.000000207 2 9 0.000000313 0.000001068 0.000000646 3 9 -0.000000336 0.000000494 -0.000000045 4 8 -0.000000139 -0.000000000 -0.000000108 5 7 0.000000670 -0.000000114 0.000000349 6 7 0.000000684 -0.000000567 0.000000342 7 7 0.000000851 -0.000000458 0.000000500 8 7 -0.000000206 -0.000000007 -0.000000081 9 7 -0.000000484 -0.000002022 -0.000001151 10 6 0.000000825 -0.000000719 0.000000305 11 6 0.000000812 0.000000028 0.000000577 12 6 0.000000457 0.000000139 0.000000381 13 6 0.000000080 0.000000330 0.000000161 14 6 -0.000000132 0.000000617 0.000000139 15 6 -0.000000546 0.000000781 -0.000000087 16 6 -0.000000141 0.000000399 0.000000029 17 6 -0.000000007 0.000000154 -0.000000003 18 6 -0.000000138 -0.000000147 -0.000000090 19 6 -0.000000189 -0.000001844 -0.000000768 20 6 -0.000000210 -0.000000522 -0.000000335 21 6 -0.000000098 -0.000000698 -0.000000454 22 6 -0.000000262 -0.000001042 -0.000000516 23 6 -0.000000415 -0.000001271 -0.000000805 24 6 -0.000000461 -0.000001124 -0.000000923 25 6 -0.000000449 -0.000000731 -0.000000552 26 6 0.000000025 0.000000567 0.000000215 27 6 -0.000000140 0.000000419 0.000000046 28 6 -0.000000154 0.000000612 0.000000135 29 6 -0.000000024 0.000000993 0.000000354 30 6 0.000000130 0.000001129 0.000000532 31 6 0.000000144 0.000000913 0.000000468 32 1 0.000000904 -0.000001039 0.000000254 33 1 0.000000841 0.000000229 0.000000719 34 1 -0.000000167 -0.000000110 -0.000000143 35 1 -0.000000014 0.000000887 0.000000325 36 1 -0.000000011 0.000000131 0.000000039 37 1 0.000000070 -0.000000553 -0.000000183 38 1 -0.000000039 -0.000001249 -0.000000502 39 1 -0.000000566 -0.000001325 -0.000000914 40 1 -0.000000482 -0.000000620 -0.000000567 41 1 -0.000000265 0.000000154 -0.000000133 42 1 -0.000000047 0.000001139 0.000000403 43 1 0.000000241 0.000001404 0.000000725 44 1 0.000000579 0.000000431 0.000000575 45 1 0.000000465 0.000000031 0.000000366 46 1 -0.000000686 0.000000540 -0.000000290 47 1 -0.000000684 0.000000979 -0.000000112 48 1 -0.000000571 0.000000984 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000038 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -2.73D-11 DEPred=-4.67D-12 R= 5.85D+00 Trust test= 5.85D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.15302496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 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2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 -0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 0.00000 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3.13965 D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11741 0.00000 0.00000 0.00000 0.00000 -3.11741 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13301 0.00000 0.00000 -0.00000 -0.00000 -3.13301 D99 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.395561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976628 6.695421 2 9 0 -1.994689 10.815156 2.800201 3 9 0 2.387078 9.360050 -0.035987 4 8 0 1.081034 8.426378 4.479689 5 7 0 1.111799 11.204132 5.090491 6 7 0 2.122536 10.931640 5.940625 7 7 0 2.691096 12.623264 4.552744 8 7 0 -0.489727 7.380861 6.490457 9 7 0 3.765536 4.212353 11.970362 10 6 0 3.042674 11.807426 5.578794 11 6 0 1.467788 12.209660 4.272002 12 6 0 -0.110350 10.433932 5.116218 13 6 0 -0.055248 9.193681 4.184281 14 6 0 -1.352903 8.342861 4.379058 15 6 0 -1.366158 7.118961 3.456166 16 6 0 -1.476038 7.894206 5.808494 17 6 0 -2.183964 7.277355 8.050532 18 6 0 -0.864696 7.031784 7.769191 19 6 0 2.980425 4.692419 11.260084 20 6 0 0.122872 6.437168 8.679379 21 6 0 -0.115377 6.360294 10.059255 22 6 0 0.815474 5.786648 10.908688 23 6 0 2.015173 5.282116 10.387267 24 6 0 2.268679 5.360124 9.011572 25 6 0 1.328043 5.933134 8.170863 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185424 9.289387 1.978350 28 6 0 1.299991 9.719854 0.665843 29 6 0 0.336211 10.505673 0.054438 30 6 0 -0.782280 10.869045 0.796883 31 6 0 -0.894949 10.438597 2.108466 32 1 0 4.000105 11.862391 6.079606 33 1 0 0.813047 12.606188 3.508463 34 1 0 0.897912 7.979762 5.329479 35 1 0 -2.211506 8.977335 4.142490 36 1 0 -2.733958 7.070005 8.957328 37 1 0 -1.029256 6.766985 10.479617 38 1 0 0.623760 5.734146 11.974936 39 1 0 3.197054 4.969474 8.608820 40 1 0 1.518887 5.987226 7.104930 41 1 0 1.958329 8.675356 2.423475 42 1 0 0.459792 10.823372 -0.974721 43 1 0 -1.569052 11.481935 0.371090 44 1 0 -0.941553 11.084402 4.839247 45 1 0 -0.251310 10.109635 6.148737 46 1 0 -0.485285 6.498877 3.638157 47 1 0 -2.260633 6.517196 3.635753 48 1 0 -1.365680 7.427309 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441387 3.879046 5.595333 2.844282 0.000000 6 N 5.931242 5.179515 6.185448 3.081460 1.348543 7 N 7.626790 5.319516 5.638923 4.495719 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375179 9 N 9.342804 12.683416 13.135880 9.004151 10.161688 10 C 7.211648 5.837825 6.159969 4.060486 2.081029 11 C 6.590644 4.012429 5.246345 3.808666 1.344522 12 C 4.083911 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712550 3.806205 5.595033 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333864 9.519655 4.973066 5.919752 18 C 2.540638 6.346783 8.770158 4.068363 5.337645 19 C 8.183164 11.567597 12.236832 7.970188 9.162863 20 C 3.979676 7.629913 9.467178 4.744726 6.048308 21 C 4.695248 8.721897 10.824728 6.068909 7.046797 22 C 6.069246 9.946380 11.620028 6.954906 7.955398 23 C 6.759228 10.210637 11.198754 6.757106 7.996387 24 C 6.292590 9.301334 9.893015 5.599141 7.132018 25 C 4.977813 7.982400 8.956434 4.461171 6.108917 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654735 28 C 7.588177 4.075548 1.343050 4.033168 4.670761 29 C 7.835390 3.614981 2.350891 4.945814 5.143074 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602181 1.352672 4.066159 3.684594 3.674990 32 H 7.998996 6.912942 6.801768 4.784025 3.123134 33 H 6.771950 3.404823 5.057481 4.299525 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240282 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447720 7.244507 10.599483 6.036817 6.843484 37 H 4.419106 8.734596 11.356639 6.573130 7.301716 38 H 6.765909 10.809657 12.669599 7.977213 8.806503 39 H 7.118194 9.739931 9.729641 5.785970 7.456399 40 H 4.921999 7.361033 7.944960 3.610133 5.607119 41 H 6.555294 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112028 43 H 7.364209 2.554670 4.507669 5.765411 5.434784 44 H 4.146795 2.310692 6.149884 3.359350 2.072127 45 H 3.494269 3.840550 6.765633 2.719231 2.043495 46 H 4.204410 4.648735 5.471391 2.622363 5.176811 47 H 3.462214 4.386495 6.569986 3.940044 5.954572 48 H 4.608840 3.468013 4.877593 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430798 0.000000 9 N 9.176382 11.265829 7.627323 0.000000 10 C 1.320824 1.357194 5.736154 9.952879 0.000000 11 C 2.201438 1.321502 5.663101 11.335841 2.085608 12 C 2.431695 3.599830 3.369526 10.035428 3.470162 13 C 3.293628 4.409105 2.965390 10.001753 4.286426 14 C 4.606402 5.891175 2.475585 10.044272 5.723955 15 C 5.734112 6.925398 3.169171 10.357325 6.776802 16 C 4.710966 6.426967 1.304380 8.888125 5.982041 17 C 6.029216 8.036135 2.305425 7.756020 7.344983 18 C 5.241763 7.365720 1.377540 6.858430 6.547681 19 C 8.243816 10.390882 6.482208 1.162479 9.105178 20 C 5.630249 7.867189 2.461140 5.389747 6.854089 21 C 6.547410 8.799020 3.730685 4.829851 7.727811 22 C 7.270557 9.521308 4.875020 3.508336 8.343738 23 C 7.190360 9.401648 5.085704 2.591206 8.170486 24 C 6.363479 8.533041 4.248317 3.508903 7.345117 25 C 5.530845 7.727001 2.867746 4.831009 6.645757 26 C 4.018064 4.363504 4.421553 11.335314 4.647512 27 C 4.390307 4.473174 5.177617 11.501024 4.770020 28 C 5.474333 5.047075 6.526876 12.814196 5.615335 29 C 6.166003 5.501312 7.202011 13.905229 6.287925 30 C 5.907618 5.408153 6.683547 13.778273 6.194957 31 C 4.902422 4.858702 5.358713 12.559587 5.424181 32 H 2.100209 2.150289 6.357004 9.658110 1.081901 33 H 3.230214 2.148926 6.155774 12.279144 3.145715 34 H 3.253734 5.037950 1.905805 8.155854 4.394676 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899149 8.925820 3.349426 7.712844 8.199215 37 H 6.919580 9.124957 4.072017 5.633693 8.124329 38 H 8.103899 10.335509 5.833611 3.490935 9.145846 39 H 6.619765 8.676880 4.888211 3.492330 7.480808 40 H 5.115391 7.205881 2.520778 5.645355 6.206911 41 H 4.181880 4.544965 4.920268 10.692401 4.576210 42 H 7.113259 6.226653 8.275347 14.906666 7.112538 43 H 6.704503 6.077641 7.445160 14.691758 6.963773 44 H 3.259603 3.955542 4.080057 10.965151 4.116279 45 H 2.520743 4.186081 2.760403 9.208925 3.749354 46 H 5.634845 6.959453 2.985554 9.629294 6.662826 47 H 6.634148 7.914832 3.468626 10.540053 7.738670 48 H 6.076895 6.932247 4.175802 11.318454 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379861 1.552341 0.000000 14 C 4.787472 2.541637 1.563887 0.000000 15 C 5.883200 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206956 4.782682 4.811615 3.912248 4.669271 18 C 6.669423 4.379716 4.263870 3.667461 4.342954 19 C 10.374501 8.959071 8.918725 8.913584 9.256459 20 C 7.386164 5.359536 5.275982 4.929739 5.473938 21 C 8.379367 6.405324 6.522808 6.142205 6.763196 22 C 9.258844 7.483790 7.588391 7.339764 7.878747 23 C 9.256726 7.670921 7.619975 7.537286 7.927646 24 C 8.367861 6.824741 6.587832 6.593387 6.867902 25 C 7.390225 5.626457 5.332682 5.231830 5.558172 26 C 3.299749 2.514497 1.523586 2.534748 2.994843 27 C 3.724051 3.582628 2.532698 3.619726 3.661320 28 C 4.385393 4.722796 3.806958 4.766751 4.653912 29 C 4.687417 5.081946 4.350881 5.121835 5.093096 30 C 4.351609 4.392888 3.848361 4.420316 4.634201 31 C 3.660612 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211541 6.628246 7.627538 33 H 1.081162 2.855913 3.585509 4.860580 5.904349 34 H 4.397164 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125454 5.740509 5.870900 4.948538 5.668867 37 H 8.625104 6.561778 6.816802 6.309116 7.040330 38 H 10.098507 8.346790 8.551241 8.271030 8.857026 39 H 8.615024 7.279938 6.928055 7.069140 7.210620 40 H 6.837161 5.136397 4.614048 4.607230 4.787252 41 H 4.018580 3.823988 2.724626 3.859937 3.813270 42 H 5.519597 6.129948 5.434746 6.172662 6.057187 43 H 4.996908 5.073693 4.697673 5.095519 5.347373 44 H 2.718988 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068714 4.220177 2.783011 2.168403 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862983 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719455 3.025727 2.501354 3.715883 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267237 1.428728 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158060 3.762393 2.485251 3.716588 1.401812 26 C 3.860724 6.240623 5.749204 10.281015 6.755767 27 C 4.868256 7.229968 6.544738 10.512123 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739472 29 C 6.573672 8.983921 8.545612 12.897763 9.538755 30 C 5.869174 8.214644 7.958922 12.719561 9.088155 31 C 4.527891 6.852967 6.606898 11.479948 7.760430 32 H 6.768171 7.946685 7.060860 8.904246 7.157150 33 H 5.721261 7.616359 7.214056 11.287733 8.079079 34 H 2.423307 4.170787 3.155573 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215236 6.603770 2.939254 37 H 4.825933 2.737568 2.728297 4.581539 2.162645 38 H 6.862945 5.066137 4.646251 2.673963 3.406732 39 H 6.183339 5.881612 4.632052 2.674489 3.407301 40 H 3.779801 4.033572 2.685854 4.591071 2.151789 41 H 4.885021 7.125782 6.264781 9.746493 6.893092 42 H 7.638027 10.050815 9.622183 13.915195 10.609144 43 H 6.515045 8.776698 8.662093 13.614898 9.866100 44 H 3.376754 5.133181 5.001419 9.872513 6.121797 45 H 2.554183 3.920942 3.532036 8.118880 4.475619 46 H 2.763856 4.791721 4.182509 8.565525 5.078147 47 H 2.689340 4.480402 4.393035 9.430214 5.579038 48 H 3.434342 5.703700 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029957 9.070142 9.021931 7.912601 6.702604 27 C 8.693256 9.599842 9.351823 8.128884 7.044998 28 C 10.076016 10.982746 10.710326 9.465558 8.406269 29 C 10.839025 11.845405 11.699223 10.509108 9.368468 30 C 10.323038 11.429443 11.446178 10.350733 9.120979 31 C 8.969690 10.100004 10.178244 9.135223 7.873598 32 H 7.940269 8.389073 8.111468 7.339873 6.831497 33 H 9.098684 10.063273 10.119540 9.214582 8.156767 34 H 5.101001 5.995341 5.840102 4.722215 3.528054 35 H 6.800792 8.069976 8.397423 7.540838 6.166308 36 H 2.928294 4.248915 5.272146 5.287061 4.290787 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244083 9.036016 8.656749 7.381741 6.399181 42 H 11.916313 12.911642 12.736543 11.525849 10.407209 43 H 11.054633 12.213239 12.312929 11.263333 10.000940 44 H 7.088600 8.245693 8.555074 7.776969 6.541123 45 H 5.419242 6.517927 6.812270 6.091307 4.901684 46 H 6.433237 7.420233 7.299540 6.144482 4.914636 47 H 6.774078 7.930430 8.086464 7.124108 5.812655 48 H 7.825991 8.928261 8.927682 7.816091 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616944 5.600275 6.417937 7.181048 7.194797 33 H 3.148167 3.671659 4.080261 4.070605 3.593801 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024530 9.210570 37 H 8.335420 9.139959 10.509756 11.159150 10.518708 38 H 10.049554 10.624826 12.009942 12.843224 12.381154 39 H 8.134084 8.165258 9.447531 10.583543 10.567232 40 H 5.881370 6.107150 7.445955 8.457216 8.301745 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651462 4.732499 5.438043 5.221054 47 H 4.004023 4.723065 5.635195 5.956288 5.402157 48 H 2.662844 3.187463 3.923783 4.232162 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462097 0.000000 33 H 3.094462 4.161893 0.000000 34 H 4.431156 5.026042 4.972638 0.000000 35 H 2.829463 7.117589 4.766392 3.474561 0.000000 36 H 7.850877 8.751905 8.539362 5.213389 5.205144 37 H 9.141932 8.403435 9.278327 5.631050 6.814876 38 H 11.035649 9.149316 10.906051 7.019974 8.938915 39 H 9.429231 7.386076 9.487705 5.010186 8.078588 40 H 7.113786 6.459511 7.565940 2.740079 5.624290 41 H 3.368894 5.262446 4.235601 3.170677 4.520368 42 H 3.389605 7.960962 4.837579 6.929719 6.060490 43 H 2.135754 7.984198 4.096517 6.552614 4.572660 44 H 2.806492 5.154002 2.676834 3.641806 2.556948 45 H 4.104422 4.599072 3.786381 2.555045 3.024814 46 H 4.246077 7.405854 6.245137 2.639474 3.062180 47 H 4.424374 8.587222 6.821990 3.870945 2.512267 48 H 3.062525 7.870424 5.725299 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707945 2.456664 0.000000 39 H 6.301634 4.959095 4.305496 0.000000 40 H 4.763453 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801645 10.082767 7.316180 5.416195 42 H 11.087534 12.242279 13.914766 11.558763 9.475798 43 H 9.723456 11.167114 13.133724 11.532047 9.223436 44 H 6.023844 7.103630 9.055026 8.290362 6.096580 45 H 4.826082 5.525851 7.338612 6.660666 4.587173 46 H 5.803128 6.868286 8.444920 6.372298 4.036955 47 H 5.371108 6.958244 8.858604 7.544083 5.157599 48 H 6.700434 8.105739 9.917371 8.081573 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490525 6.393205 6.056331 4.762125 4.404013 47 H 4.891515 6.870250 5.982051 4.903850 4.822664 48 H 3.550620 5.129057 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593694725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000028 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 2855 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000037 0.000000596 0.000000227 2 9 0.000000344 0.000001058 0.000000627 3 9 -0.000000304 0.000000468 -0.000000053 4 8 -0.000000091 -0.000000016 -0.000000029 5 7 0.000000617 -0.000000074 0.000000498 6 7 0.000000605 -0.000000547 0.000000166 7 7 0.000001019 -0.000000381 0.000000537 8 7 -0.000000085 0.000000005 -0.000000112 9 7 -0.000000400 -0.000002071 -0.000001075 10 6 0.000000848 -0.000000662 0.000000371 11 6 0.000000783 -0.000000216 0.000000484 12 6 0.000000439 0.000000235 0.000000395 13 6 -0.000000006 0.000000323 0.000000153 14 6 -0.000000183 0.000000593 0.000000111 15 6 -0.000000556 0.000000821 -0.000000095 16 6 -0.000000256 0.000000436 0.000000087 17 6 -0.000000075 0.000000163 0.000000029 18 6 -0.000000149 -0.000000092 -0.000000218 19 6 -0.000000567 -0.000001607 -0.000001107 20 6 -0.000000210 -0.000000540 -0.000000420 21 6 -0.000000077 -0.000000743 -0.000000261 22 6 -0.000000110 -0.000001156 -0.000000539 23 6 -0.000000266 -0.000001352 -0.000000755 24 6 -0.000000411 -0.000001142 -0.000000629 25 6 -0.000000371 -0.000000733 -0.000000570 26 6 0.000000016 0.000000552 0.000000233 27 6 -0.000000156 0.000000417 0.000000075 28 6 -0.000000183 0.000000658 0.000000099 29 6 -0.000000030 0.000000962 0.000000371 30 6 0.000000120 0.000001128 0.000000565 31 6 0.000000133 0.000000939 0.000000463 32 1 0.000000906 -0.000001031 0.000000259 33 1 0.000000836 0.000000242 0.000000692 34 1 -0.000000122 -0.000000127 -0.000000185 35 1 -0.000000008 0.000000863 0.000000341 36 1 -0.000000057 0.000000138 0.000000024 37 1 0.000000032 -0.000000594 -0.000000184 38 1 -0.000000083 -0.000001264 -0.000000561 39 1 -0.000000600 -0.000001262 -0.000000934 40 1 -0.000000456 -0.000000582 -0.000000578 41 1 -0.000000255 0.000000133 -0.000000126 42 1 -0.000000055 0.000001142 0.000000402 43 1 0.000000256 0.000001401 0.000000716 44 1 0.000000582 0.000000424 0.000000628 45 1 0.000000467 0.000000006 0.000000315 46 1 -0.000000676 0.000000528 -0.000000285 47 1 -0.000000671 0.000000987 -0.000000113 48 1 -0.000000573 0.000000974 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000597 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 0.000000036 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 4.55D-13 DEPred=-1.40D-11 R=-3.26D-02 Trust test=-3.26D-02 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.79924295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 0.00000 0.00000 -0.82494 D7 -2.92424 0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00244 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D12 -3.10851 -0.00000 0.00000 0.00000 0.00000 -3.10851 D13 0.04391 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56072 -0.00000 0.00000 -0.00001 -0.00001 -1.56073 D15 2.57690 -0.00000 0.00000 -0.00001 -0.00001 2.57689 D16 0.53678 -0.00000 0.00000 -0.00001 -0.00001 0.53677 D17 1.54089 -0.00000 0.00000 -0.00002 -0.00002 1.54087 D18 -0.60468 -0.00000 0.00000 -0.00002 -0.00002 -0.60470 D19 -2.64480 -0.00000 0.00000 -0.00002 -0.00002 -2.64482 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13490 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 0.00255 0.00000 0.00000 0.00000 0.00000 0.00255 D25 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D26 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14148 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000026 0.000004 NO Predicted change in Energy=-1.229399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976628 6.695424 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387068 9.360034 -0.035992 4 8 0 1.081030 8.426381 4.479690 5 7 0 1.111807 11.204130 5.090490 6 7 0 2.122534 10.931641 5.940635 7 7 0 2.691121 12.623241 4.552737 8 7 0 -0.489728 7.380869 6.490461 9 7 0 3.765542 4.212364 11.970361 10 6 0 3.042682 11.807415 5.578801 11 6 0 1.467812 12.209642 4.271989 12 6 0 -0.110348 10.433938 5.116215 13 6 0 -0.055250 9.193685 4.184282 14 6 0 -1.352907 8.342869 4.379062 15 6 0 -1.366168 7.118969 3.456171 16 6 0 -1.476041 7.894213 5.808498 17 6 0 -2.183967 7.277352 8.050533 18 6 0 -0.864697 7.031786 7.769193 19 6 0 2.980430 4.692427 11.260084 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115396 6.360252 10.059251 22 6 0 0.815456 5.786608 10.908682 23 6 0 2.015177 5.282121 10.387267 24 6 0 2.268701 5.360172 9.011578 25 6 0 1.328063 5.933180 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185418 9.289381 1.978348 28 6 0 1.299983 9.719844 0.665840 29 6 0 0.336205 10.505665 0.054435 30 6 0 -0.782283 10.869043 0.796881 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000110 11.862378 6.079622 33 1 0 0.813081 12.606166 3.508439 34 1 0 0.897909 7.979766 5.329480 35 1 0 -2.211509 8.977345 4.142497 36 1 0 -2.733963 7.070000 8.957327 37 1 0 -1.029293 6.766906 10.479610 38 1 0 0.623726 5.734072 11.974926 39 1 0 3.197092 4.969557 8.608830 40 1 0 1.518923 5.987304 7.104941 41 1 0 1.958321 8.675348 2.423473 42 1 0 0.459785 10.823361 -0.974726 43 1 0 -1.569054 11.481935 0.371088 44 1 0 -0.941546 11.084413 4.839243 45 1 0 -0.251310 10.109644 6.148735 46 1 0 -0.485295 6.498883 3.638159 47 1 0 -2.260643 6.517205 3.635760 48 1 0 -1.365693 7.427316 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879050 5.595337 2.844277 0.000000 6 N 5.931243 5.179519 6.185467 3.081464 1.348543 7 N 7.626800 5.319525 5.638918 4.495705 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683417 13.135875 9.004149 10.161680 10 C 7.211651 5.837833 6.159984 4.060482 2.081029 11 C 6.590658 4.012437 5.246332 3.808649 1.344522 12 C 4.083921 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712544 3.806203 5.595029 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919760 18 C 2.540639 6.346787 8.770156 4.068364 5.337647 19 C 8.183165 11.567598 12.236828 7.970186 9.162855 20 C 3.979676 7.629916 9.467176 4.744726 6.048308 21 C 4.695247 8.721913 10.824738 6.068923 7.046827 22 C 6.069245 9.946394 11.620036 6.954917 7.955422 23 C 6.759229 10.210639 11.198750 6.757105 7.996382 24 C 6.292592 9.301324 9.892999 5.599126 7.131983 25 C 4.977816 7.982389 8.956417 4.461153 6.108881 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945814 5.143079 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674994 32 H 7.998996 6.912950 6.801791 4.784024 3.123134 33 H 6.771969 3.404830 5.057449 4.299504 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286120 6.225201 3.355306 4.111166 36 H 2.447719 7.244513 10.599481 6.036819 6.843494 37 H 4.419104 8.734626 11.356660 6.573155 7.301773 38 H 6.765907 10.809679 12.669614 7.977231 8.806544 39 H 7.118196 9.739911 9.729613 5.785944 7.456342 40 H 4.922003 7.361010 7.944929 3.610095 5.607052 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364214 2.554670 4.507669 5.765411 5.434790 44 H 4.146811 2.310692 6.149884 3.359350 2.072128 45 H 3.494278 3.840548 6.765634 2.719231 2.043495 46 H 4.204404 4.648733 5.471384 2.622365 5.176809 47 H 3.462204 4.386494 6.569982 3.940045 5.954571 48 H 4.608834 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430788 0.000000 9 N 9.176370 11.265806 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952857 0.000000 11 C 2.201438 1.321502 5.663094 11.335827 2.085608 12 C 2.431695 3.599831 3.369527 10.035429 3.470162 13 C 3.293632 4.409100 2.965390 10.001753 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925393 3.169173 10.357328 6.776802 16 C 4.710962 6.426965 1.304380 8.888125 5.982037 17 C 6.029216 8.036143 2.305425 7.756021 7.344984 18 C 5.241760 7.365718 1.377540 6.858431 6.547676 19 C 8.243804 10.390862 6.482208 1.162479 9.105158 20 C 5.630243 7.867182 2.461140 5.389747 6.854080 21 C 6.547436 8.799049 3.730689 4.829850 7.727837 22 C 7.270578 9.521330 4.875023 3.508335 8.343757 23 C 7.190350 9.401632 5.085705 2.591206 8.170469 24 C 6.363436 8.532987 4.248315 3.508902 7.345062 25 C 5.530800 7.726949 2.867742 4.831009 6.645704 26 C 4.018075 4.363503 4.421553 11.335313 4.647520 27 C 4.390322 4.473169 5.177615 11.501021 4.770030 28 C 5.474350 5.047073 6.526874 12.814192 5.615349 29 C 6.166019 5.501316 7.202010 13.905226 6.287941 30 C 5.907630 5.408160 6.683547 13.778271 6.194971 31 C 4.902432 4.858707 5.358713 12.559586 5.424191 32 H 2.100209 2.150289 6.356993 9.658082 1.081901 33 H 3.230214 2.148926 6.155770 12.279132 3.145715 34 H 3.253734 5.037936 1.905804 8.155853 4.394668 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899149 8.925830 3.349426 7.712848 8.199217 37 H 6.919633 9.125019 4.072025 5.633691 8.124386 38 H 8.103938 10.335553 5.833616 3.490935 9.145887 39 H 6.619697 8.676795 4.888206 3.492330 7.480723 40 H 5.115313 7.205793 2.520771 5.645355 6.206822 41 H 4.181896 4.544955 4.920266 10.692397 4.576218 42 H 7.113275 6.226658 8.275346 14.906663 7.112555 43 H 6.704514 6.077652 7.445160 14.691757 6.963787 44 H 3.259600 3.955546 4.080061 10.965154 4.116279 45 H 2.520738 4.186082 2.760404 9.208928 3.749352 46 H 5.634849 6.959442 2.985557 9.629299 6.662824 47 H 6.634150 7.914827 3.468627 10.540056 7.738668 48 H 6.076901 6.932243 4.175804 11.318458 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206967 4.782693 4.811618 3.912248 4.669266 18 C 6.669426 4.379723 4.263872 3.667461 4.342953 19 C 10.374489 8.959072 8.918725 8.913584 9.256462 20 C 7.386163 5.359542 5.275984 4.929740 5.473938 21 C 8.379399 6.405353 6.522823 6.142210 6.763191 22 C 9.258868 7.483814 7.588404 7.339769 7.878744 23 C 9.256716 7.670923 7.619976 7.537287 7.927648 24 C 8.367818 6.824722 6.587819 6.593385 6.867910 25 C 7.390182 5.626435 5.332667 5.231826 5.558180 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724038 3.582629 2.532698 3.619725 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653908 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420316 4.634199 31 C 3.660612 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585497 4.860576 5.904337 34 H 4.397150 2.661771 1.921872 2.470083 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125468 5.740521 5.870903 4.948537 5.668861 37 H 8.625165 6.561828 6.816830 6.309125 7.040322 38 H 10.098551 8.346826 8.551261 8.271036 8.857020 39 H 8.614954 7.279902 6.928031 7.069134 7.210632 40 H 6.837085 5.136352 4.614017 4.607223 4.787268 41 H 4.018563 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996913 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068702 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281013 6.755768 27 C 4.868255 7.229969 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739471 29 C 6.573672 8.983922 8.545613 12.897761 9.538755 30 C 5.869175 8.214647 7.958924 12.719560 9.088156 31 C 4.527892 6.852971 6.606900 11.479948 7.760432 32 H 6.768165 7.946682 7.060851 8.904220 7.157136 33 H 5.721263 7.616376 7.214062 11.287722 8.079080 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825939 2.737561 2.728298 4.581537 2.162646 38 H 6.862948 5.066134 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125780 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915192 10.609144 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376761 5.133197 5.001430 9.872517 6.121805 45 H 2.554184 3.920953 3.532044 8.118883 4.475627 46 H 2.763856 4.791717 4.182509 8.565528 5.078148 47 H 2.689339 4.480393 4.393032 9.430216 5.579036 48 H 3.434342 5.703696 5.399226 10.233806 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070154 9.021930 7.912587 6.702589 27 C 8.693268 9.599852 9.351821 8.128869 7.044982 28 C 10.076027 10.982756 10.710324 9.465543 8.406253 29 C 10.839038 11.845416 11.699222 10.509094 9.368454 30 C 10.323053 11.429455 11.446178 10.350720 9.120966 31 C 8.969705 10.100017 10.178245 9.135211 7.873586 32 H 7.940292 8.389090 8.111446 7.339811 6.831438 33 H 9.098717 10.063299 10.119533 9.214543 8.156729 34 H 5.101014 5.995351 5.840102 4.722202 3.528037 35 H 6.800797 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290795 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244093 9.036024 8.656746 7.381725 6.399163 42 H 11.916326 12.911653 12.736541 11.525835 10.407195 43 H 11.054648 12.213252 12.312930 11.263322 10.000929 44 H 7.088632 8.245720 8.555079 7.776953 6.541106 45 H 5.419275 6.517954 6.812275 6.091289 4.901663 46 H 6.433232 7.420229 7.299544 6.144493 4.914648 47 H 6.774065 7.930420 8.086465 7.124121 5.812669 48 H 7.825988 8.928259 8.927684 7.816098 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600290 6.417957 7.181069 7.194814 33 H 3.148149 3.671631 4.080233 4.070584 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294817 8.306223 9.593913 10.024531 9.210573 37 H 8.335446 9.139982 10.509779 11.159175 10.518734 38 H 10.049573 10.624843 12.009959 12.843242 12.381174 39 H 8.134060 8.165232 9.447504 10.583518 10.567209 40 H 5.881340 6.107118 7.445926 8.457189 8.301719 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732493 5.438037 5.221050 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462109 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026036 4.972621 0.000000 35 H 2.829465 7.117590 4.766395 3.474561 0.000000 36 H 7.850881 8.751903 8.539382 5.213390 5.205143 37 H 9.141960 8.403489 9.278391 5.631072 6.814886 38 H 11.035669 9.149355 10.906096 7.019990 8.938922 39 H 9.429209 7.385981 9.487639 5.010164 8.078581 40 H 7.113760 6.459417 7.565869 2.740041 5.624282 41 H 3.368894 5.262460 4.235570 3.170676 4.520368 42 H 3.389605 7.960985 4.837559 6.929719 6.060491 43 H 2.135754 7.984214 4.096515 6.552614 4.572662 44 H 2.806491 5.154002 2.676843 3.641807 2.556951 45 H 4.104420 4.599068 3.786386 2.555046 3.024810 46 H 4.246074 7.405855 6.245120 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725284 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763465 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801666 10.082782 7.316152 5.416160 42 H 11.087535 12.242303 13.914784 11.558738 9.475771 43 H 9.723461 11.167142 13.133745 11.532025 9.223413 44 H 6.023860 7.103683 9.055065 8.290331 6.096541 45 H 4.826094 5.525905 7.338652 6.660634 4.587128 46 H 5.803123 6.868277 8.444913 6.372314 4.036977 47 H 5.371098 6.958222 8.858587 7.544105 5.157628 48 H 6.700428 8.105734 9.917367 8.081583 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772391 0.000000 46 H 3.490519 6.393199 6.056327 4.762127 4.404014 47 H 4.891511 6.870247 5.982050 4.903853 4.822663 48 H 3.550619 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594986987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000026 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3503. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3639 725. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000049 0.000000588 0.000000213 2 9 0.000000293 0.000001072 0.000000659 3 9 -0.000000367 0.000000507 -0.000000026 4 8 -0.000000133 0.000000002 -0.000000156 5 7 0.000000522 -0.000000081 0.000000191 6 7 0.000000866 -0.000000635 0.000000562 7 7 0.000000664 -0.000000585 0.000000505 8 7 -0.000000129 -0.000000021 -0.000000110 9 7 -0.000000415 -0.000002067 -0.000001088 10 6 0.000000825 -0.000000644 0.000000203 11 6 0.000001059 0.000000235 0.000000574 12 6 0.000000380 0.000000023 0.000000365 13 6 0.000000119 0.000000310 0.000000196 14 6 -0.000000101 0.000000618 0.000000164 15 6 -0.000000545 0.000000766 -0.000000086 16 6 -0.000000279 0.000000460 -0.000000073 17 6 -0.000000008 0.000000171 -0.000000038 18 6 -0.000000227 -0.000000190 0.000000093 19 6 -0.000000453 -0.000001684 -0.000001008 20 6 -0.000000208 -0.000000508 -0.000000335 21 6 -0.000000078 -0.000000712 -0.000000433 22 6 -0.000000128 -0.000001091 -0.000000572 23 6 -0.000000331 -0.000001323 -0.000000703 24 6 -0.000000482 -0.000001140 -0.000000793 25 6 -0.000000398 -0.000000763 -0.000000522 26 6 0.000000033 0.000000564 0.000000234 27 6 -0.000000098 0.000000412 0.000000003 28 6 -0.000000150 0.000000609 0.000000125 29 6 -0.000000018 0.000000988 0.000000366 30 6 0.000000160 0.000001125 0.000000491 31 6 0.000000107 0.000000943 0.000000458 32 1 0.000000867 -0.000001051 0.000000248 33 1 0.000000840 0.000000197 0.000000746 34 1 -0.000000184 -0.000000106 -0.000000123 35 1 -0.000000015 0.000000895 0.000000324 36 1 0.000000013 0.000000132 0.000000029 37 1 0.000000062 -0.000000540 -0.000000188 38 1 -0.000000049 -0.000001237 -0.000000535 39 1 -0.000000597 -0.000001312 -0.000000921 40 1 -0.000000490 -0.000000617 -0.000000598 41 1 -0.000000267 0.000000157 -0.000000125 42 1 -0.000000049 0.000001135 0.000000415 43 1 0.000000239 0.000001401 0.000000731 44 1 0.000000576 0.000000456 0.000000554 45 1 0.000000465 0.000000029 0.000000412 46 1 -0.000000684 0.000000542 -0.000000289 47 1 -0.000000686 0.000000980 -0.000000110 48 1 -0.000000570 0.000000989 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000601 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 0.000000052 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 1.82D-11 DEPred=-1.23D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.02867168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89868 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.106446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976632 6.695422 2 9 0 -1.994689 10.815153 2.800200 3 9 0 2.387083 9.360054 -0.035985 4 8 0 1.081036 8.426378 4.479690 5 7 0 1.111795 11.204135 5.090490 6 7 0 2.122536 10.931645 5.940620 7 7 0 2.691085 12.623275 4.552743 8 7 0 -0.489726 7.380858 6.490457 9 7 0 3.765531 4.212344 11.970361 10 6 0 3.042669 11.807436 5.578789 11 6 0 1.467778 12.209667 4.272003 12 6 0 -0.110351 10.433931 5.116218 13 6 0 -0.055246 9.193680 4.184282 14 6 0 -1.352901 8.342859 4.379058 15 6 0 -1.366153 7.118958 3.456167 16 6 0 -1.476037 7.894205 5.808494 17 6 0 -2.183962 7.277360 8.050534 18 6 0 -0.864695 7.031785 7.769192 19 6 0 2.980421 4.692411 11.260083 20 6 0 0.122872 6.437167 8.679379 21 6 0 -0.115371 6.360305 10.059257 22 6 0 0.815479 5.786657 10.908689 23 6 0 2.015171 5.282110 10.387267 24 6 0 2.268671 5.360106 9.011570 25 6 0 1.328036 5.933119 8.170862 26 6 0 0.069025 9.646631 2.734900 27 6 0 1.185427 9.289389 1.978352 28 6 0 1.299994 9.719856 0.665845 29 6 0 0.336213 10.505674 0.054440 30 6 0 -0.782279 10.869044 0.796884 31 6 0 -0.894948 10.438596 2.108467 32 1 0 4.000102 11.862402 6.079598 33 1 0 0.813033 12.606195 3.508468 34 1 0 0.897914 7.979761 5.329480 35 1 0 -2.211505 8.977332 4.142488 36 1 0 -2.733956 7.070012 8.957330 37 1 0 -1.029244 6.767008 10.479620 38 1 0 0.623770 5.734165 11.974938 39 1 0 3.197041 4.969445 8.608816 40 1 0 1.518876 5.987202 7.104926 41 1 0 1.958333 8.675359 2.423477 42 1 0 0.459795 10.823373 -0.974720 43 1 0 -1.569051 11.481933 0.371090 44 1 0 -0.941556 11.084398 4.839248 45 1 0 -0.251308 10.109633 6.148738 46 1 0 -0.485280 6.498875 3.638159 47 1 0 -2.260628 6.517192 3.635752 48 1 0 -1.365674 7.427306 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916346 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441383 3.879044 5.595332 2.844285 0.000000 6 N 5.931241 5.179513 6.185441 3.081461 1.348543 7 N 7.626785 5.319510 5.638923 4.495725 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375183 9 N 9.342804 12.683417 13.135881 9.004152 10.161697 10 C 7.211646 5.837821 6.159963 4.060489 2.081029 11 C 6.590638 4.012425 5.246348 3.808671 1.344522 12 C 4.083905 3.009983 5.825426 2.419677 1.444825 13 C 4.031217 2.882064 4.878862 1.402553 2.495021 14 C 2.845500 3.002819 5.874926 2.437447 3.842885 15 C 3.712553 3.806206 5.595034 2.957310 5.049743 16 C 1.734623 4.225016 7.157537 2.930452 4.262399 17 C 1.713046 6.333862 9.519656 4.973065 5.919750 18 C 2.540638 6.346782 8.770158 4.068363 5.337646 19 C 8.183164 11.567597 12.236833 7.970189 9.162870 20 C 3.979676 7.629912 9.467179 4.744726 6.048312 21 C 4.695249 8.721893 10.824725 6.068905 7.046791 22 C 6.069246 9.946377 11.620025 6.954903 7.955395 23 C 6.759227 10.210637 11.198755 6.757107 7.996393 24 C 6.292589 9.301338 9.893020 5.599146 7.132033 25 C 4.977812 7.982403 8.956438 4.461177 6.108933 26 C 5.260876 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654734 28 C 7.588176 4.075548 1.343050 4.033168 4.670759 29 C 7.835389 3.614981 2.350891 4.945814 5.143071 30 C 6.922487 2.342247 3.607710 4.796000 4.704770 31 C 5.602179 1.352672 4.066159 3.684594 3.674988 32 H 7.998996 6.912938 6.801760 4.784027 3.123134 33 H 6.771941 3.404817 5.057490 4.299531 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240285 35 H 2.843563 2.286117 6.225200 3.355306 4.111165 36 H 2.447720 7.244504 10.599483 6.036816 6.843481 37 H 4.419107 8.734589 11.356633 6.573123 7.301703 38 H 6.765910 10.809652 12.669594 7.977208 8.806496 39 H 7.118193 9.739937 9.729649 5.785978 7.456422 40 H 4.921998 7.361040 7.944969 3.610145 5.607144 41 H 6.555294 4.510767 2.588742 2.249367 3.771511 42 H 8.869087 4.502731 2.595567 5.990168 6.112025 43 H 7.364207 2.554670 4.507669 5.765411 5.434781 44 H 4.146786 2.310693 6.149886 3.359350 2.072127 45 H 3.494265 3.840552 6.765632 2.719230 2.043496 46 H 4.204413 4.648736 5.471393 2.622363 5.176812 47 H 3.462219 4.386495 6.569987 3.940043 5.954573 48 H 4.608843 3.468015 4.877593 3.358147 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442333 6.430803 0.000000 9 N 9.176394 11.265845 7.627322 0.000000 10 C 1.320824 1.357194 5.736161 9.952896 0.000000 11 C 2.201439 1.321502 5.663105 11.335853 2.085608 12 C 2.431696 3.599830 3.369526 10.035431 3.470162 13 C 3.293627 4.409106 2.965391 10.001754 4.286426 14 C 4.606403 5.891176 2.475585 10.044271 5.723957 15 C 5.734112 6.925400 3.169169 10.357321 6.776803 16 C 4.710969 6.426968 1.304380 8.888124 5.982043 17 C 6.029217 8.036133 2.305425 7.756019 7.344984 18 C 5.241768 7.365723 1.377540 6.858430 6.547687 19 C 8.243828 10.390897 6.482207 1.162479 9.105194 20 C 5.630256 7.867196 2.461140 5.389747 6.854098 21 C 6.547408 8.799016 3.730684 4.829850 7.727810 22 C 7.270558 9.521308 4.875019 3.508335 8.343740 23 C 7.190371 9.401661 5.085704 2.591206 8.170501 24 C 6.363500 8.533065 4.248318 3.508902 7.345142 25 C 5.530865 7.727023 2.867746 4.831009 6.645781 26 C 4.018060 4.363504 4.421554 11.335315 4.647509 27 C 4.390301 4.473175 5.177617 11.501025 4.770016 28 C 5.474327 5.047073 6.526876 12.814197 5.615329 29 C 6.165997 5.501308 7.202012 13.905230 6.287919 30 C 5.907613 5.408147 6.683547 13.778273 6.194951 31 C 4.902419 4.858698 5.358713 12.559588 5.424176 32 H 2.100209 2.150289 6.357012 9.658132 1.081901 33 H 3.230214 2.148926 6.155777 12.279154 3.145715 34 H 3.253738 5.037957 1.905806 8.155855 4.394681 35 H 5.082964 6.123446 3.320573 10.941008 6.138305 36 H 6.899150 8.925816 3.349426 7.712844 8.199215 37 H 6.919569 9.124943 4.072016 5.633692 8.124318 38 H 8.103894 10.335503 5.833610 3.490935 9.145842 39 H 6.619793 8.676914 4.888211 3.492329 7.480843 40 H 5.115421 7.205913 2.520780 5.645355 6.206945 41 H 4.181875 4.544969 4.920269 10.692402 4.576208 42 H 7.113252 6.226648 8.275347 14.906667 7.112531 43 H 6.704498 6.077634 7.445160 14.691759 6.963766 44 H 3.259603 3.955541 4.080055 10.965153 4.116279 45 H 2.520745 4.186081 2.760404 9.208926 3.749355 46 H 5.634845 6.959456 2.985551 9.629289 6.662828 47 H 6.634149 7.914833 3.468624 10.540048 7.738671 48 H 6.076893 6.932248 4.175801 11.318450 6.976677 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379863 1.552341 0.000000 14 C 4.787472 2.541636 1.563887 0.000000 15 C 5.883202 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965560 2.518997 1.503243 2.479219 17 C 7.206952 4.782678 4.811613 3.912248 4.669273 18 C 6.669425 4.379714 4.263869 3.667461 4.342954 19 C 10.374512 8.959073 8.918726 8.913583 9.256455 20 C 7.386169 5.359536 5.275982 4.929739 5.473937 21 C 8.379362 6.405317 6.522804 6.142204 6.763196 22 C 9.258842 7.483785 7.588388 7.339763 7.878746 23 C 9.256734 7.670922 7.619976 7.537285 7.927643 24 C 8.367879 6.824749 6.587836 6.593388 6.867897 25 C 7.390242 5.626465 5.332687 5.231830 5.558167 26 C 3.299750 2.514497 1.523586 2.534748 2.994844 27 C 3.724055 3.582628 2.532698 3.619726 3.661320 28 C 4.385394 4.722796 3.806959 4.766752 4.653913 29 C 4.687416 5.081946 4.350881 5.121835 5.093097 30 C 4.351606 4.392888 3.848361 4.420316 4.634203 31 C 3.660609 3.108406 2.562015 3.123686 3.613630 32 H 3.130600 4.456956 5.211540 6.628247 7.627539 33 H 1.081162 2.855912 3.585511 4.860579 5.904351 34 H 4.397170 2.661771 1.921872 2.470082 3.062071 35 H 4.899172 2.735813 2.167488 1.093491 2.153882 36 H 8.125449 5.740504 5.870898 4.948538 5.668869 37 H 8.625089 6.561765 6.816795 6.309114 7.040332 38 H 10.098499 8.346782 8.551236 8.271028 8.857027 39 H 8.615052 7.279951 6.928062 7.069140 7.210613 40 H 6.837188 5.136413 4.614058 4.607231 4.787245 41 H 4.018585 3.823988 2.724626 3.859937 3.813271 42 H 5.519596 6.129948 5.434746 6.172662 6.057188 43 H 4.996904 5.073693 4.697673 5.095518 5.347374 44 H 2.718986 1.091202 2.188457 2.810163 4.221127 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068718 4.220177 2.783011 2.168403 1.092503 47 H 6.834479 4.707049 3.511151 2.170146 1.092913 48 H 5.862984 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227268 0.000000 21 C 4.719455 3.025728 2.501354 3.715882 1.402402 22 C 5.975349 4.403169 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798541 24 C 5.541136 4.942205 3.762445 2.451167 2.423812 25 C 4.158061 3.762392 2.485251 3.716588 1.401812 26 C 3.860724 6.240622 5.749204 10.281015 6.755767 27 C 4.868256 7.229968 6.544739 10.512124 7.359888 28 C 6.122596 8.522756 7.897414 11.846388 8.739473 29 C 6.573672 8.983920 8.545612 12.897764 9.538755 30 C 5.869174 8.214642 7.958921 12.719561 9.088155 31 C 4.527890 6.852965 6.606897 11.479948 7.760430 32 H 6.768175 7.946688 7.060867 8.904266 7.157161 33 H 5.721260 7.616353 7.214055 11.287741 8.079081 34 H 2.423307 4.170787 3.155573 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825932 2.737570 2.728297 4.581538 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183339 5.881610 4.632052 2.674488 3.407301 40 H 3.779802 4.033570 2.685854 4.591071 2.151789 41 H 4.885021 7.125782 6.264781 9.746494 6.893093 42 H 7.638027 10.050814 9.622183 13.915195 10.609144 43 H 6.515044 8.776696 8.662092 13.614899 9.866100 44 H 3.376750 5.133174 5.001415 9.872514 6.121794 45 H 2.554183 3.920937 3.532034 8.118881 4.475618 46 H 2.763856 4.791723 4.182509 8.565519 5.078145 47 H 2.689341 4.480405 4.393035 9.430209 5.579036 48 H 3.434342 5.703702 5.399227 10.233799 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029953 9.070139 9.021931 7.912605 6.702608 27 C 8.693253 9.599840 9.351824 8.128889 7.045003 28 C 10.076013 10.982744 10.710327 9.465562 8.406274 29 C 10.839021 11.845402 11.699224 10.509112 9.368473 30 C 10.323035 11.429440 11.446178 10.350737 9.120983 31 C 8.969686 10.100001 10.178245 9.135227 7.873602 32 H 7.940269 8.389078 8.111486 7.339902 6.831524 33 H 9.098677 10.063269 10.119547 9.214598 8.156782 34 H 5.100998 5.995338 5.840102 4.722219 3.528059 35 H 6.800791 8.069976 8.397423 7.540838 6.166309 36 H 2.928296 4.248916 5.272146 5.287059 4.290785 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244080 9.036013 8.656750 7.381746 6.399186 42 H 11.916310 12.911640 12.736543 11.525854 10.407213 43 H 11.054629 12.213236 12.312930 11.263337 10.000944 44 H 7.088592 8.245687 8.555074 7.776975 6.541129 45 H 5.419234 6.517921 6.812271 6.091314 4.901692 46 H 6.433237 7.420231 7.299536 6.144476 4.914630 47 H 6.774080 7.930430 8.086460 7.124101 5.812647 48 H 7.825991 8.928259 8.927678 7.816086 6.534618 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616940 5.600270 6.417929 7.181040 7.194790 33 H 3.148170 3.671667 4.080268 4.070609 3.593800 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100528 36 H 7.294813 8.306223 9.593912 10.024529 9.210568 37 H 8.335413 9.139953 10.509750 11.159143 10.518701 38 H 10.049549 10.624821 12.009938 12.843219 12.381149 39 H 8.134091 8.165266 9.447538 10.583550 10.567239 40 H 5.881379 6.107159 7.445964 8.457224 8.301752 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991346 4.929890 4.986182 4.051229 45 H 3.459953 4.486550 5.711443 6.135349 5.431480 46 H 3.321370 3.651464 4.732501 5.438045 5.221056 47 H 4.004023 4.723065 5.635196 5.956288 5.402157 48 H 2.662845 3.187463 3.923783 4.232163 3.844613 31 32 33 34 35 31 C 0.000000 32 H 6.462092 0.000000 33 H 3.094461 4.161893 0.000000 34 H 4.431156 5.026048 4.972643 0.000000 35 H 2.829462 7.117590 4.766389 3.474561 0.000000 36 H 7.850875 8.751908 8.539354 5.213388 5.205144 37 H 9.141925 8.403426 9.278311 5.631044 6.814874 38 H 11.035644 9.149314 10.906042 7.019970 8.938914 39 H 9.429238 7.386117 9.487729 5.010194 8.078589 40 H 7.113794 6.459548 7.565963 2.740091 5.624291 41 H 3.368894 5.262442 4.235610 3.170677 4.520368 42 H 3.389605 7.960952 4.837582 6.929719 6.060489 43 H 2.135754 7.984190 4.096514 6.552614 4.572659 44 H 2.806493 5.154003 2.676831 3.641805 2.556946 45 H 4.104423 4.599073 3.786380 2.555044 3.024816 46 H 4.246079 7.405856 6.245142 2.639472 3.062180 47 H 4.424374 8.587223 6.821990 3.870944 2.512267 48 H 3.062526 7.870422 5.725301 3.736989 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707947 2.456664 0.000000 39 H 6.301632 4.959095 4.305496 0.000000 40 H 4.763450 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801639 10.082762 7.316189 5.416205 42 H 11.087533 12.242272 13.914761 11.558770 9.475805 43 H 9.723454 11.167107 13.133719 11.532054 9.223443 44 H 6.023836 7.103615 9.055016 8.290373 6.096592 45 H 4.826078 5.525836 7.338603 6.660678 4.587187 46 H 5.803130 6.868288 8.444919 6.372289 4.036945 47 H 5.371112 6.958250 8.858606 7.544073 5.157587 48 H 6.700436 8.105740 9.917370 8.081566 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986163 4.529483 0.000000 45 H 4.562590 7.194355 6.082834 1.772392 0.000000 46 H 3.490526 6.393208 6.056332 4.762124 4.404012 47 H 4.891515 6.870251 5.982052 4.903848 4.822665 48 H 3.550620 5.129058 4.541988 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592829434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000030 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1615 1397. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000007 0.000000597 0.000000249 2 9 0.000000348 0.000001059 0.000000621 3 9 -0.000000285 0.000000459 -0.000000063 4 8 -0.000000086 -0.000000012 -0.000000001 5 7 0.000000597 -0.000000167 0.000000606 6 7 0.000000525 -0.000000472 0.000000034 7 7 0.000001199 -0.000000340 0.000000596 8 7 -0.000000099 0.000000032 -0.000000180 9 7 -0.000000441 -0.000002043 -0.000001112 10 6 0.000000844 -0.000000659 0.000000377 11 6 0.000000693 -0.000000331 0.000000506 12 6 0.000000492 0.000000299 0.000000402 13 6 -0.000000039 0.000000354 0.000000138 14 6 -0.000000200 0.000000598 0.000000107 15 6 -0.000000558 0.000000826 -0.000000095 16 6 -0.000000172 0.000000371 0.000000198 17 6 -0.000000139 0.000000162 0.000000042 18 6 -0.000000139 -0.000000038 -0.000000356 19 6 -0.000000480 -0.000001659 -0.000001029 20 6 -0.000000199 -0.000000551 -0.000000418 21 6 -0.000000116 -0.000000739 -0.000000199 22 6 -0.000000130 -0.000001155 -0.000000524 23 6 -0.000000255 -0.000001358 -0.000000746 24 6 -0.000000402 -0.000001137 -0.000000645 25 6 -0.000000340 -0.000000732 -0.000000639 26 6 -0.000000001 0.000000555 0.000000222 27 6 -0.000000182 0.000000421 0.000000101 28 6 -0.000000193 0.000000669 0.000000091 29 6 -0.000000039 0.000000961 0.000000374 30 6 0.000000117 0.000001124 0.000000583 31 6 0.000000171 0.000000919 0.000000461 32 1 0.000000910 -0.000001029 0.000000257 33 1 0.000000800 0.000000273 0.000000640 34 1 -0.000000108 -0.000000140 -0.000000191 35 1 -0.000000005 0.000000853 0.000000340 36 1 -0.000000068 0.000000141 0.000000034 37 1 0.000000029 -0.000000601 -0.000000191 38 1 -0.000000094 -0.000001267 -0.000000552 39 1 -0.000000589 -0.000001256 -0.000000943 40 1 -0.000000462 -0.000000571 -0.000000561 41 1 -0.000000250 0.000000127 -0.000000125 42 1 -0.000000055 0.000001142 0.000000398 43 1 0.000000257 0.000001402 0.000000714 44 1 0.000000588 0.000000414 0.000000643 45 1 0.000000476 0.000000011 0.000000277 46 1 -0.000000680 0.000000528 -0.000000285 47 1 -0.000000669 0.000000985 -0.000000115 48 1 -0.000000574 0.000000970 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000599 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 0.000000053 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= 4.09D-11 DEPred=-2.11D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.71524041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89868 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 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0.00666 D84 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00619 0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11741 -0.00000 0.00000 -0.00000 -0.00000 -3.11741 D88 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D91 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D92 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D93 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D95 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13301 -0.00000 0.00000 0.00000 0.00000 -3.13301 D99 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12675 -0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.452347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976628 6.695424 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387067 9.360032 -0.035992 4 8 0 1.081030 8.426381 4.479690 5 7 0 1.111807 11.204129 5.090490 6 7 0 2.122533 10.931641 5.940638 7 7 0 2.691124 12.623237 4.552737 8 7 0 -0.489729 7.380870 6.490461 9 7 0 3.765544 4.212366 11.970361 10 6 0 3.042683 11.807412 5.578803 11 6 0 1.467815 12.209640 4.271988 12 6 0 -0.110348 10.433939 5.116215 13 6 0 -0.055251 9.193685 4.184282 14 6 0 -1.352908 8.342869 4.379063 15 6 0 -1.366169 7.118970 3.456171 16 6 0 -1.476041 7.894214 5.808498 17 6 0 -2.183967 7.277352 8.050533 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980431 4.692429 11.260083 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115398 6.360248 10.059250 22 6 0 0.815455 5.786604 10.908681 23 6 0 2.015178 5.282122 10.387267 24 6 0 2.268703 5.360177 9.011578 25 6 0 1.328065 5.933184 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289380 1.978348 28 6 0 1.299983 9.719843 0.665840 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782283 10.869043 0.796881 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000110 11.862376 6.079626 33 1 0 0.813086 12.606162 3.508436 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733963 7.070000 8.957327 37 1 0 -1.029297 6.766898 10.479609 38 1 0 0.623724 5.734066 11.974924 39 1 0 3.197096 4.969566 8.608830 40 1 0 1.518926 5.987311 7.104941 41 1 0 1.958320 8.675347 2.423473 42 1 0 0.459785 10.823360 -0.974726 43 1 0 -1.569054 11.481935 0.371088 44 1 0 -0.941546 11.084414 4.839242 45 1 0 -0.251311 10.109644 6.148735 46 1 0 -0.485297 6.498883 3.638158 47 1 0 -2.260645 6.517206 3.635760 48 1 0 -1.365695 7.427317 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595337 2.844277 0.000000 6 N 5.931242 5.179520 6.185470 3.081465 1.348543 7 N 7.626801 5.319526 5.638918 4.495703 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375174 9 N 9.342805 12.683416 13.135873 9.004148 10.161677 10 C 7.211651 5.837834 6.159986 4.060481 2.081029 11 C 6.590659 4.012438 5.246330 3.808647 1.344522 12 C 4.083922 3.009983 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712543 3.806204 5.595028 2.957313 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262398 17 C 1.713046 6.333871 9.519653 4.973067 5.919761 18 C 2.540638 6.346788 8.770155 4.068364 5.337646 19 C 8.183165 11.567597 12.236826 7.970185 9.162853 20 C 3.979676 7.629917 9.467175 4.744725 6.048307 21 C 4.695247 8.721915 10.824738 6.068924 7.046829 22 C 6.069245 9.946395 11.620036 6.954918 7.955423 23 C 6.759229 10.210639 11.198749 6.757104 7.996380 24 C 6.292593 9.301323 9.892996 5.599124 7.131978 25 C 4.977816 7.982387 8.956415 4.461151 6.108876 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143079 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602187 1.352672 4.066159 3.684594 3.674995 32 H 7.998995 6.912951 6.801795 4.784024 3.123134 33 H 6.771971 3.404831 5.057444 4.299500 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036818 6.843494 37 H 4.419104 8.734629 11.356661 6.573157 7.301777 38 H 6.765907 10.809680 12.669614 7.977232 8.806546 39 H 7.118196 9.739909 9.729609 5.785941 7.456335 40 H 4.922004 7.361008 7.944926 3.610091 5.607045 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146813 2.310692 6.149884 3.359350 2.072128 45 H 3.494279 3.840548 6.765634 2.719231 2.043495 46 H 4.204404 4.648733 5.471383 2.622365 5.176808 47 H 3.462204 4.386495 6.569981 3.940045 5.954571 48 H 4.608834 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430787 0.000000 9 N 9.176366 11.265801 7.627323 0.000000 10 C 1.320824 1.357194 5.736143 9.952852 0.000000 11 C 2.201438 1.321502 5.663093 11.335823 2.085608 12 C 2.431695 3.599831 3.369527 10.035428 3.470162 13 C 3.293633 4.409100 2.965390 10.001752 4.286427 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734116 6.925392 3.169173 10.357329 6.776802 16 C 4.710962 6.426964 1.304381 8.888125 5.982036 17 C 6.029215 8.036143 2.305425 7.756022 7.344983 18 C 5.241758 7.365717 1.377540 6.858431 6.547674 19 C 8.243801 10.390857 6.482208 1.162479 9.105153 20 C 5.630241 7.867180 2.461140 5.389747 6.854077 21 C 6.547437 8.799050 3.730690 4.829850 7.727838 22 C 7.270578 9.521329 4.875024 3.508335 8.343757 23 C 7.190347 9.401628 5.085705 2.591206 8.170465 24 C 6.363430 8.532980 4.248314 3.508902 7.345055 25 C 5.530794 7.726942 2.867741 4.831009 6.645697 26 C 4.018076 4.363503 4.421552 11.335312 4.647521 27 C 4.390324 4.473168 5.177614 11.501019 4.770032 28 C 5.474353 5.047073 6.526873 12.814191 5.615351 29 C 6.166021 5.501317 7.202010 13.905224 6.287943 30 C 5.907632 5.408161 6.683547 13.778270 6.194973 31 C 4.902433 4.858708 5.358713 12.559585 5.424192 32 H 2.100209 2.150289 6.356991 9.658076 1.081901 33 H 3.230214 2.148926 6.155769 12.279128 3.145715 34 H 3.253734 5.037934 1.905804 8.155852 4.394667 35 H 5.082963 6.123450 3.320573 10.941008 6.138306 36 H 6.899148 8.925830 3.349426 7.712849 8.199216 37 H 6.919636 9.125023 4.072026 5.633691 8.124389 38 H 8.103939 10.335555 5.833616 3.490935 9.145888 39 H 6.619688 8.676785 4.888205 3.492330 7.480712 40 H 5.115304 7.205783 2.520770 5.645355 6.206812 41 H 4.181898 4.544954 4.920265 10.692395 4.576220 42 H 7.113277 6.226659 8.275345 14.906661 7.112557 43 H 6.704515 6.077654 7.445160 14.691756 6.963789 44 H 3.259600 3.955547 4.080062 10.965153 4.116279 45 H 2.520737 4.186082 2.760404 9.208927 3.749351 46 H 5.634849 6.959441 2.985557 9.629299 6.662824 47 H 6.634150 7.914827 3.468627 10.540057 7.738668 48 H 6.076902 6.932242 4.175804 11.318458 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669425 4.379723 4.263872 3.667461 4.342953 19 C 10.374485 8.959071 8.918724 8.913584 9.256462 20 C 7.386161 5.359542 5.275984 4.929740 5.473938 21 C 8.379400 6.405355 6.522824 6.142210 6.763191 22 C 9.258869 7.483815 7.588404 7.339769 7.878743 23 C 9.256713 7.670923 7.619976 7.537287 7.927648 24 C 8.367812 6.824719 6.587818 6.593384 6.867911 25 C 7.390177 5.626432 5.332665 5.231826 5.558181 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724036 3.582629 2.532698 3.619724 3.661316 28 C 4.385380 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420316 4.634198 31 C 3.660612 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585495 4.860575 5.904335 34 H 4.397148 2.661771 1.921872 2.470083 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870903 4.948537 5.668861 37 H 8.625170 6.561832 6.816833 6.309126 7.040321 38 H 10.098553 8.346829 8.551262 8.271036 8.857020 39 H 8.614946 7.279898 6.928029 7.069133 7.210633 40 H 6.837076 5.136347 4.614013 4.607222 4.787270 41 H 4.018560 3.823989 2.724626 3.859935 3.813266 42 H 5.519592 6.129948 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718995 1.091202 2.188458 2.810169 4.221131 45 H 3.299630 1.091391 2.176350 2.732536 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025724 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281012 6.755767 27 C 4.868255 7.229968 6.544738 10.512119 7.359886 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719559 9.088156 31 C 4.527892 6.852971 6.606900 11.479947 7.760432 32 H 6.768164 7.946680 7.060849 8.904214 7.157133 33 H 5.721264 7.616377 7.214062 11.287719 8.079079 34 H 2.423306 4.170788 3.155573 7.093345 3.768568 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939257 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609144 43 H 6.515047 8.776703 8.662096 13.614897 9.866102 44 H 3.376762 5.133198 5.001431 9.872516 6.121806 45 H 2.554185 3.920954 3.532045 8.118883 4.475627 46 H 2.763856 4.791716 4.182509 8.565529 5.078148 47 H 2.689339 4.480393 4.393032 9.430216 5.579036 48 H 3.434342 5.703696 5.399226 10.233806 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070154 9.021930 7.912586 6.702587 27 C 8.693268 9.599852 9.351820 8.128867 7.044979 28 C 10.076028 10.982756 10.710323 9.465540 8.406251 29 C 10.839038 11.845416 11.699221 10.509092 9.368452 30 C 10.323054 11.429456 11.446177 10.350718 9.120964 31 C 8.969706 10.100017 10.178245 9.135210 7.873584 32 H 7.940291 8.389088 8.111440 7.339802 6.831430 33 H 9.098720 10.063300 10.119531 9.214538 8.156724 34 H 5.101014 5.995352 5.840101 4.722200 3.528035 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272151 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036024 8.656744 7.381722 6.399160 42 H 11.916326 12.911653 12.736540 11.525833 10.407193 43 H 11.054650 12.213253 12.312930 11.263320 10.000927 44 H 7.088635 8.245722 8.555079 7.776951 6.541104 45 H 5.419278 6.517956 6.812275 6.091287 4.901661 46 H 6.433231 7.420229 7.299544 6.144494 4.914649 47 H 6.774064 7.930419 8.086466 7.124123 5.812671 48 H 7.825988 8.928259 8.927685 7.816098 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600293 6.417960 7.181072 7.194816 33 H 3.148146 3.671626 4.080228 4.070581 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294817 8.306223 9.593912 10.024531 9.210574 37 H 8.335448 9.139984 10.509781 11.159177 10.518737 38 H 10.049574 10.624843 12.009960 12.843243 12.381175 39 H 8.134057 8.165228 9.447501 10.583514 10.567206 40 H 5.881337 6.107115 7.445922 8.457186 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662842 3.187461 3.923779 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094453 4.161893 0.000000 34 H 4.431156 5.026035 4.972619 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850881 8.751901 8.539384 5.213390 5.205143 37 H 9.141963 8.403492 9.278396 5.631074 6.814888 38 H 11.035671 9.149356 10.906099 7.019991 8.938922 39 H 9.429206 7.385969 9.487631 5.010161 8.078580 40 H 7.113757 6.459406 7.565861 2.740037 5.624281 41 H 3.368894 5.262462 4.235565 3.170676 4.520368 42 H 3.389605 7.960988 4.837555 6.929719 6.060492 43 H 2.135754 7.984217 4.096514 6.552614 4.572663 44 H 2.806491 5.154002 2.676845 3.641808 2.556951 45 H 4.104420 4.599067 3.786387 2.555047 3.024809 46 H 4.246074 7.405855 6.245117 2.639477 3.062180 47 H 4.424373 8.587221 6.821981 3.870946 2.512267 48 H 3.062522 7.870430 5.725282 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801668 10.082782 7.316148 5.416156 42 H 11.087535 12.242305 13.914785 11.558734 9.475768 43 H 9.723461 11.167144 13.133746 11.532023 9.223410 44 H 6.023861 7.103687 9.055068 8.290327 6.096537 45 H 4.826095 5.525910 7.338655 6.660630 4.587123 46 H 5.803123 6.868276 8.444912 6.372316 4.036979 47 H 5.371097 6.958220 8.858586 7.544107 5.157631 48 H 6.700428 8.105733 9.917366 8.081583 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762128 4.404014 47 H 4.891511 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595736165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000032 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2600 479. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000074 0.000000627 0.000000167 2 9 0.000000302 0.000001071 0.000000653 3 9 -0.000000354 0.000000505 -0.000000043 4 8 -0.000000192 0.000000007 -0.000000154 5 7 0.000000795 -0.000000053 0.000000253 6 7 0.000000670 -0.000000544 0.000000400 7 7 0.000000715 -0.000000395 0.000000318 8 7 -0.000000329 0.000000019 -0.000000045 9 7 -0.000000452 -0.000002045 -0.000001122 10 6 0.000000803 -0.000000890 0.000000421 11 6 0.000000778 0.000000072 0.000000648 12 6 0.000000468 0.000000085 0.000000391 13 6 0.000000148 0.000000337 0.000000176 14 6 -0.000000109 0.000000631 0.000000155 15 6 -0.000000532 0.000000753 -0.000000093 16 6 -0.000000029 0.000000381 -0.000000007 17 6 0.000000035 0.000000152 0.000000022 18 6 -0.000000100 -0.000000185 -0.000000080 19 6 -0.000000344 -0.000001753 -0.000000909 20 6 -0.000000232 -0.000000506 -0.000000318 21 6 -0.000000066 -0.000000719 -0.000000454 22 6 -0.000000132 -0.000001088 -0.000000579 23 6 -0.000000402 -0.000001279 -0.000000754 24 6 -0.000000513 -0.000001117 -0.000000834 25 6 -0.000000396 -0.000000767 -0.000000505 26 6 0.000000038 0.000000561 0.000000214 27 6 -0.000000151 0.000000427 0.000000046 28 6 -0.000000128 0.000000577 0.000000162 29 6 -0.000000028 0.000001011 0.000000330 30 6 0.000000126 0.000001135 0.000000516 31 6 0.000000158 0.000000895 0.000000492 32 1 0.000000929 -0.000001016 0.000000254 33 1 0.000000890 0.000000206 0.000000753 34 1 -0.000000185 -0.000000091 -0.000000135 35 1 -0.000000021 0.000000897 0.000000318 36 1 -0.000000001 0.000000119 0.000000062 37 1 0.000000047 -0.000000543 -0.000000186 38 1 -0.000000050 -0.000001252 -0.000000529 39 1 -0.000000583 -0.000001307 -0.000000910 40 1 -0.000000492 -0.000000608 -0.000000582 41 1 -0.000000270 0.000000167 -0.000000141 42 1 -0.000000044 0.000001135 0.000000403 43 1 0.000000235 0.000001405 0.000000726 44 1 0.000000582 0.000000437 0.000000549 45 1 0.000000453 0.000000043 0.000000381 46 1 -0.000000697 0.000000548 -0.000000293 47 1 -0.000000695 0.000000973 -0.000000111 48 1 -0.000000571 0.000000986 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000043 Search for a local minimum. Step number 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= -2.50D-11 DEPred=-2.45D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.04808226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 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D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.198776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976632 6.695423 2 9 0 -1.994689 10.815156 2.800201 3 9 0 2.387077 9.360047 -0.035988 4 8 0 1.081035 8.426380 4.479690 5 7 0 1.111799 11.204134 5.090489 6 7 0 2.122536 10.931645 5.940624 7 7 0 2.691096 12.623265 4.552740 8 7 0 -0.489726 7.380862 6.490459 9 7 0 3.765533 4.212347 11.970361 10 6 0 3.042673 11.807430 5.578792 11 6 0 1.467789 12.209660 4.271998 12 6 0 -0.110350 10.433934 5.116217 13 6 0 -0.055247 9.193682 4.184282 14 6 0 -1.352902 8.342862 4.379060 15 6 0 -1.366157 7.118962 3.456169 16 6 0 -1.476038 7.894208 5.808496 17 6 0 -2.183963 7.277358 8.050534 18 6 0 -0.864695 7.031786 7.769193 19 6 0 2.980423 4.692414 11.260084 20 6 0 0.122872 6.437168 8.679380 21 6 0 -0.115379 6.360287 10.059255 22 6 0 0.815471 5.786639 10.908687 23 6 0 2.015172 5.282112 10.387267 24 6 0 2.268680 5.360127 9.011573 25 6 0 1.328045 5.933139 8.170865 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185424 9.289386 1.978350 28 6 0 1.299990 9.719851 0.665843 29 6 0 0.336210 10.505670 0.054437 30 6 0 -0.782281 10.869043 0.796883 31 6 0 -0.894949 10.438596 2.108466 32 1 0 4.000105 11.862396 6.079605 33 1 0 0.813048 12.606187 3.508458 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977336 4.142491 36 1 0 -2.733957 7.070009 8.957330 37 1 0 -1.029261 6.766973 10.479616 38 1 0 0.623754 5.734132 11.974934 39 1 0 3.197058 4.969481 8.608821 40 1 0 1.518892 5.987236 7.104932 41 1 0 1.958329 8.675356 2.423476 42 1 0 0.459791 10.823368 -0.974722 43 1 0 -1.569053 11.481932 0.371089 44 1 0 -0.941553 11.084403 4.839246 45 1 0 -0.251309 10.109638 6.148737 46 1 0 -0.485284 6.498878 3.638160 47 1 0 -2.260632 6.517196 3.635756 48 1 0 -1.365680 7.427308 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916348 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441387 3.879046 5.595334 2.844282 0.000000 6 N 5.931241 5.179515 6.185450 3.081462 1.348543 7 N 7.626789 5.319515 5.638922 4.495718 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375181 9 N 9.342804 12.683418 13.135881 9.004152 10.161694 10 C 7.211647 5.837825 6.159971 4.060487 2.081029 11 C 6.590643 4.012428 5.246344 3.808664 1.344522 12 C 4.083910 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712550 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225017 7.157536 2.930452 4.262398 17 C 1.713046 6.333864 9.519655 4.973066 5.919753 18 C 2.540638 6.346783 8.770158 4.068364 5.337647 19 C 8.183164 11.567598 12.236833 7.970189 9.162868 20 C 3.979676 7.629914 9.467179 4.744726 6.048312 21 C 4.695248 8.721900 10.824730 6.068912 7.046805 22 C 6.069246 9.946383 11.620030 6.954909 7.955406 23 C 6.759228 10.210639 11.198755 6.757107 7.996392 24 C 6.292590 9.301333 9.893014 5.599140 7.132018 25 C 4.977814 7.982399 8.956432 4.461169 6.108917 26 C 5.260877 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670761 29 C 7.835389 3.614981 2.350891 4.945814 5.143074 30 C 6.922488 2.342247 3.607710 4.796000 4.704772 31 C 5.602181 1.352672 4.066159 3.684594 3.674990 32 H 7.998996 6.912941 6.801770 4.784026 3.123134 33 H 6.771949 3.404821 5.057478 4.299523 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240282 35 H 2.843563 2.286118 6.225200 3.355306 4.111166 36 H 2.447720 7.244507 10.599483 6.036817 6.843485 37 H 4.419106 8.734601 11.356643 6.573134 7.301728 38 H 6.765909 10.809661 12.669602 7.977216 8.806514 39 H 7.118194 9.739929 9.729638 5.785968 7.456397 40 H 4.922000 7.361030 7.944956 3.610129 5.607114 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364208 2.554670 4.507669 5.765411 5.434784 44 H 4.146794 2.310692 6.149885 3.359350 2.072127 45 H 3.494269 3.840551 6.765633 2.719230 2.043495 46 H 4.204411 4.648735 5.471390 2.622363 5.176811 47 H 3.462215 4.386495 6.569985 3.940044 5.954572 48 H 4.608840 3.468014 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442329 6.430799 0.000000 9 N 9.176390 11.265836 7.627323 0.000000 10 C 1.320824 1.357194 5.736156 9.952888 0.000000 11 C 2.201439 1.321502 5.663102 11.335848 2.085608 12 C 2.431695 3.599830 3.369527 10.035432 3.470162 13 C 3.293629 4.409104 2.965391 10.001755 4.286426 14 C 4.606403 5.891174 2.475585 10.044272 5.723956 15 C 5.734113 6.925398 3.169170 10.357322 6.776802 16 C 4.710967 6.426967 1.304380 8.888124 5.982041 17 C 6.029217 8.036136 2.305425 7.756020 7.344984 18 C 5.241766 7.365722 1.377540 6.858430 6.547684 19 C 8.243823 10.390889 6.482207 1.162479 9.105186 20 C 5.630253 7.867193 2.461140 5.389747 6.854093 21 C 6.547419 8.799030 3.730686 4.829850 7.727821 22 C 7.270567 9.521318 4.875021 3.508335 8.343749 23 C 7.190367 9.401655 5.085704 2.591206 8.170494 24 C 6.363481 8.533042 4.248317 3.508902 7.345118 25 C 5.530845 7.727000 2.867745 4.831009 6.645757 26 C 4.018065 4.363503 4.421554 11.335316 4.647512 27 C 4.390308 4.473173 5.177617 11.501025 4.770021 28 C 5.474335 5.047074 6.526876 12.814197 5.615336 29 C 6.166004 5.501311 7.202011 13.905230 6.287926 30 C 5.907618 5.408152 6.683547 13.778274 6.194957 31 C 4.902423 4.858701 5.358713 12.559588 5.424181 32 H 2.100209 2.150289 6.357007 9.658120 1.081901 33 H 3.230214 2.148926 6.155775 12.279150 3.145715 34 H 3.253737 5.037950 1.905806 8.155855 4.394677 35 H 5.082964 6.123447 3.320573 10.941008 6.138305 36 H 6.899150 8.925821 3.349426 7.712845 8.199216 37 H 6.919593 9.124970 4.072019 5.633692 8.124342 38 H 8.103911 10.335523 5.833612 3.490935 9.145860 39 H 6.619763 8.676878 4.888210 3.492330 7.480806 40 H 5.115386 7.205875 2.520777 5.645355 6.206905 41 H 4.181882 4.544965 4.920268 10.692402 4.576212 42 H 7.113260 6.226652 8.275347 14.906667 7.112539 43 H 6.704503 6.077640 7.445160 14.691759 6.963773 44 H 3.259602 3.955543 4.080057 10.965155 4.116279 45 H 2.520743 4.186081 2.760404 9.208928 3.749354 46 H 5.634846 6.959452 2.985553 9.629291 6.662827 47 H 6.634149 7.914831 3.468624 10.540049 7.738670 48 H 6.076896 6.932246 4.175801 11.318451 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379860 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206957 4.782683 4.811615 3.912248 4.669271 18 C 6.669425 4.379718 4.263870 3.667461 4.342953 19 C 10.374507 8.959075 8.918726 8.913583 9.256456 20 C 7.386168 5.359538 5.275983 4.929739 5.473937 21 C 8.379376 6.405330 6.522811 6.142206 6.763193 22 C 9.258853 7.483796 7.588394 7.339765 7.878744 23 C 9.256731 7.670924 7.619977 7.537286 7.927644 24 C 8.367861 6.824741 6.587832 6.593387 6.867901 25 C 7.390224 5.626456 5.332681 5.231829 5.558171 26 C 3.299748 2.514497 1.523586 2.534748 2.994843 27 C 3.724050 3.582629 2.532698 3.619726 3.661319 28 C 4.385391 4.722796 3.806959 4.766751 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093096 30 C 4.351608 4.392888 3.848361 4.420315 4.634201 31 C 3.660610 3.108406 2.562015 3.123686 3.613629 32 H 3.130601 4.456956 5.211541 6.628247 7.627539 33 H 1.081162 2.855913 3.585507 4.860578 5.904346 34 H 4.397164 2.661771 1.921872 2.470082 3.062072 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125455 5.740510 5.870900 4.948538 5.668867 37 H 8.625116 6.561787 6.816807 6.309118 7.040328 38 H 10.098519 8.346798 8.551245 8.271031 8.857024 39 H 8.615022 7.279936 6.928052 7.069138 7.210619 40 H 6.837155 5.136393 4.614044 4.607228 4.787252 41 H 4.018578 3.823988 2.724626 3.859937 3.813270 42 H 5.519596 6.129948 5.434746 6.172661 6.057187 43 H 4.996907 5.073693 4.697673 5.095518 5.347373 44 H 2.718988 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068713 4.220177 2.783011 2.168403 1.092503 47 H 6.834477 4.707049 3.511151 2.170146 1.092913 48 H 5.862982 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402402 22 C 5.975350 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267236 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281016 6.755768 27 C 4.868256 7.229968 6.544739 10.512124 7.359889 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214644 7.958922 12.719562 9.088155 31 C 4.527890 6.852967 6.606898 11.479949 7.760431 32 H 6.768172 7.946687 7.060863 8.904255 7.157155 33 H 5.721261 7.616360 7.214058 11.287737 8.079082 34 H 2.423307 4.170787 3.155574 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215237 6.603770 2.939255 37 H 4.825934 2.737567 2.728297 4.581538 2.162645 38 H 6.862945 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881612 4.632052 2.674488 3.407301 40 H 3.779801 4.033573 2.685854 4.591070 2.151789 41 H 4.885021 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050815 9.622183 13.915196 10.609145 43 H 6.515044 8.776698 8.662093 13.614900 9.866101 44 H 3.376753 5.133181 5.001420 9.872516 6.121799 45 H 2.554183 3.920942 3.532038 8.118883 4.475622 46 H 2.763856 4.791721 4.182508 8.565521 5.078145 47 H 2.689340 4.480401 4.393033 9.430210 5.579035 48 H 3.434342 5.703700 5.399226 10.233800 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029960 9.070145 9.021932 7.912600 6.702603 27 C 8.693258 9.599845 9.351824 8.128883 7.044996 28 C 10.076018 10.982749 10.710327 9.465557 8.406267 29 C 10.839027 11.845408 11.699224 10.509107 9.368467 30 C 10.323041 11.429445 11.446179 10.350732 9.120978 31 C 8.969693 10.100007 10.178246 9.135222 7.873597 32 H 7.940279 8.389086 8.111476 7.339875 6.831498 33 H 9.098692 10.063281 10.119545 9.214582 8.156766 34 H 5.101004 5.995343 5.840103 4.722214 3.528052 35 H 6.800793 8.069978 8.397423 7.540837 6.166308 36 H 2.928292 4.248914 5.272147 5.287062 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244085 9.036018 8.656749 7.381740 6.399179 42 H 11.916316 12.911645 12.736544 11.525848 10.407208 43 H 11.054636 12.213242 12.312931 11.263332 10.000939 44 H 7.088606 8.245699 8.555077 7.776969 6.541122 45 H 5.419249 6.517933 6.812274 6.091307 4.901683 46 H 6.433234 7.420230 7.299537 6.144480 4.914635 47 H 6.774074 7.930425 8.086460 7.124106 5.812653 48 H 7.825989 8.928258 8.927680 7.816089 6.534622 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616945 5.600277 6.417938 7.181050 7.194798 33 H 3.148164 3.671656 4.080258 4.070602 3.593798 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100528 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335425 9.139963 10.509760 11.159154 10.518712 38 H 10.049558 10.624829 12.009946 12.843228 12.381158 39 H 8.134082 8.165255 9.447528 10.583540 10.567230 40 H 5.881366 6.107146 7.445952 8.457213 8.301741 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929890 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732499 5.438042 5.221054 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462097 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026044 4.972637 0.000000 35 H 2.829463 7.117590 4.766390 3.474561 0.000000 36 H 7.850877 8.751907 8.539363 5.213389 5.205144 37 H 9.141937 8.403449 9.278339 5.631054 6.814878 38 H 11.035653 9.149332 10.906062 7.019977 8.938917 39 H 9.429229 7.386075 9.487701 5.010184 8.078587 40 H 7.113783 6.459506 7.565933 2.740075 5.624288 41 H 3.368894 5.262448 4.235598 3.170677 4.520368 42 H 3.389605 7.960963 4.837576 6.929719 6.060489 43 H 2.135754 7.984198 4.096515 6.552614 4.572660 44 H 2.806492 5.154002 2.676835 3.641806 2.556948 45 H 4.104422 4.599071 3.786382 2.555045 3.024814 46 H 4.246077 7.405855 6.245135 2.639473 3.062180 47 H 4.424374 8.587222 6.821988 3.870944 2.512267 48 H 3.062525 7.870425 5.725296 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301636 4.959095 4.305496 0.000000 40 H 4.763455 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801649 10.082770 7.316178 5.416191 42 H 11.087533 12.242283 13.914770 11.558760 9.475794 43 H 9.723456 11.167119 13.133729 11.532045 9.223433 44 H 6.023843 7.103638 9.055033 8.290360 6.096575 45 H 4.826083 5.525860 7.338621 6.660664 4.587168 46 H 5.803128 6.868283 8.444916 6.372297 4.036954 47 H 5.371107 6.958239 8.858599 7.544082 5.157600 48 H 6.700433 8.105737 9.917368 8.081571 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986162 4.529483 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490524 6.393205 6.056331 4.762125 4.404013 47 H 4.891514 6.870250 5.982051 4.903850 4.822665 48 H 3.550620 5.129056 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593039112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000020 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1330 708. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000005 0.000000583 0.000000266 2 9 0.000000317 0.000001071 0.000000637 3 9 -0.000000304 0.000000469 -0.000000053 4 8 -0.000000068 -0.000000023 -0.000000050 5 7 0.000000525 -0.000000252 0.000000584 6 7 0.000000578 -0.000000458 0.000000079 7 7 0.000001206 -0.000000401 0.000000659 8 7 -0.000000126 0.000000031 -0.000000209 9 7 -0.000000459 -0.000002029 -0.000001130 10 6 0.000000863 -0.000000595 0.000000302 11 6 0.000000775 -0.000000236 0.000000541 12 6 0.000000459 0.000000267 0.000000395 13 6 -0.000000037 0.000000341 0.000000139 14 6 -0.000000194 0.000000621 0.000000112 15 6 -0.000000553 0.000000820 -0.000000083 16 6 -0.000000122 0.000000368 0.000000127 17 6 -0.000000158 0.000000160 0.000000047 18 6 -0.000000165 -0.000000049 -0.000000256 19 6 -0.000000400 -0.000001714 -0.000000957 20 6 -0.000000194 -0.000000560 -0.000000369 21 6 -0.000000130 -0.000000725 -0.000000273 22 6 -0.000000180 -0.000001130 -0.000000518 23 6 -0.000000282 -0.000001344 -0.000000746 24 6 -0.000000398 -0.000001134 -0.000000724 25 6 -0.000000379 -0.000000715 -0.000000626 26 6 -0.000000001 0.000000559 0.000000240 27 6 -0.000000160 0.000000418 0.000000072 28 6 -0.000000196 0.000000665 0.000000100 29 6 -0.000000031 0.000000964 0.000000379 30 6 0.000000136 0.000001123 0.000000550 31 6 0.000000170 0.000000921 0.000000453 32 1 0.000000865 -0.000001033 0.000000230 33 1 0.000000783 0.000000272 0.000000627 34 1 -0.000000115 -0.000000145 -0.000000161 35 1 -0.000000011 0.000000861 0.000000339 36 1 -0.000000035 0.000000144 0.000000011 37 1 0.000000053 -0.000000594 -0.000000189 38 1 -0.000000079 -0.000001264 -0.000000534 39 1 -0.000000576 -0.000001273 -0.000000934 40 1 -0.000000464 -0.000000579 -0.000000570 41 1 -0.000000243 0.000000127 -0.000000124 42 1 -0.000000054 0.000001138 0.000000409 43 1 0.000000254 0.000001401 0.000000720 44 1 0.000000579 0.000000427 0.000000619 45 1 0.000000469 0.000000008 0.000000311 46 1 -0.000000678 0.000000528 -0.000000285 47 1 -0.000000672 0.000000988 -0.000000112 48 1 -0.000000573 0.000000978 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000041 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -8.64D-12 DEPred=-1.20D-11 R= 7.21D-01 Trust test= 7.21D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.92558749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 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 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.188792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976627 6.695424 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387067 9.360032 -0.035992 4 8 0 1.081030 8.426380 4.479690 5 7 0 1.111807 11.204129 5.090490 6 7 0 2.122533 10.931640 5.940638 7 7 0 2.691125 12.623237 4.552737 8 7 0 -0.489729 7.380870 6.490461 9 7 0 3.765544 4.212367 11.970361 10 6 0 3.042683 11.807411 5.578804 11 6 0 1.467816 12.209639 4.271988 12 6 0 -0.110348 10.433938 5.116215 13 6 0 -0.055251 9.193685 4.184282 14 6 0 -1.352908 8.342869 4.379063 15 6 0 -1.366170 7.118970 3.456170 16 6 0 -1.476042 7.894213 5.808498 17 6 0 -2.183968 7.277351 8.050533 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980432 4.692430 11.260083 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115398 6.360249 10.059250 22 6 0 0.815455 5.786605 10.908681 23 6 0 2.015178 5.282123 10.387267 24 6 0 2.268703 5.360178 9.011578 25 6 0 1.328065 5.933185 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289380 1.978348 28 6 0 1.299982 9.719843 0.665839 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782284 10.869043 0.796881 31 6 0 -0.894952 10.438600 2.108465 32 1 0 4.000110 11.862374 6.079626 33 1 0 0.813087 12.606163 3.508436 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733963 7.069998 8.957327 37 1 0 -1.029297 6.766898 10.479609 38 1 0 0.623724 5.734067 11.974924 39 1 0 3.197097 4.969567 8.608830 40 1 0 1.518926 5.987312 7.104941 41 1 0 1.958320 8.675347 2.423473 42 1 0 0.459784 10.823361 -0.974726 43 1 0 -1.569054 11.481936 0.371088 44 1 0 -0.941546 11.084414 4.839242 45 1 0 -0.251311 10.109644 6.148735 46 1 0 -0.485297 6.498883 3.638158 47 1 0 -2.260645 6.517206 3.635760 48 1 0 -1.365695 7.427317 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595337 2.844277 0.000000 6 N 5.931243 5.179520 6.185470 3.081465 1.348543 7 N 7.626801 5.319526 5.638918 4.495703 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375174 9 N 9.342805 12.683416 13.135874 9.004148 10.161676 10 C 7.211651 5.837834 6.159986 4.060481 2.081029 11 C 6.590660 4.012438 5.246330 3.808647 1.344522 12 C 4.083922 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712543 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262398 17 C 1.713046 6.333872 9.519654 4.973067 5.919761 18 C 2.540639 6.346787 8.770155 4.068364 5.337646 19 C 8.183165 11.567597 12.236826 7.970185 9.162852 20 C 3.979676 7.629916 9.467175 4.744725 6.048306 21 C 4.695247 8.721915 10.824738 6.068924 7.046828 22 C 6.069245 9.946395 11.620036 6.954918 7.955422 23 C 6.759229 10.210639 11.198749 6.757104 7.996379 24 C 6.292592 9.301322 9.892997 5.599124 7.131977 25 C 4.977816 7.982387 8.956415 4.461151 6.108876 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704779 31 C 5.602187 1.352672 4.066159 3.684594 3.674995 32 H 7.998996 6.912951 6.801795 4.784023 3.123134 33 H 6.771972 3.404832 5.057445 4.299501 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734629 11.356661 6.573157 7.301776 38 H 6.765907 10.809680 12.669614 7.977232 8.806545 39 H 7.118196 9.739909 9.729610 5.785940 7.456334 40 H 4.922004 7.361008 7.944926 3.610091 5.607044 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146814 2.310692 6.149883 3.359350 2.072128 45 H 3.494279 3.840548 6.765634 2.719232 2.043495 46 H 4.204404 4.648733 5.471383 2.622365 5.176808 47 H 3.462203 4.386495 6.569981 3.940045 5.954571 48 H 4.608833 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430786 0.000000 9 N 9.176364 11.265799 7.627323 0.000000 10 C 1.320824 1.357194 5.736142 9.952850 0.000000 11 C 2.201438 1.321502 5.663093 11.335822 2.085608 12 C 2.431695 3.599831 3.369527 10.035427 3.470162 13 C 3.293633 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169174 10.357329 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029215 8.036143 2.305425 7.756022 7.344983 18 C 5.241758 7.365717 1.377540 6.858431 6.547674 19 C 8.243799 10.390856 6.482208 1.162479 9.105151 20 C 5.630240 7.867179 2.461140 5.389747 6.854076 21 C 6.547436 8.799049 3.730690 4.829850 7.727837 22 C 7.270577 9.521328 4.875024 3.508335 8.343755 23 C 7.190346 9.401627 5.085705 2.591206 8.170464 24 C 6.363429 8.532979 4.248314 3.508902 7.345053 25 C 5.530793 7.726941 2.867741 4.831009 6.645695 26 C 4.018076 4.363503 4.421552 11.335312 4.647521 27 C 4.390324 4.473168 5.177614 11.501019 4.770032 28 C 5.474353 5.047073 6.526874 12.814191 5.615351 29 C 6.166021 5.501317 7.202010 13.905225 6.287943 30 C 5.907632 5.408162 6.683547 13.778270 6.194973 31 C 4.902433 4.858709 5.358713 12.559585 5.424193 32 H 2.100209 2.150289 6.356990 9.658074 1.081901 33 H 3.230214 2.148926 6.155769 12.279127 3.145715 34 H 3.253733 5.037933 1.905804 8.155852 4.394666 35 H 5.082962 6.123450 3.320573 10.941008 6.138306 36 H 6.899148 8.925830 3.349426 7.712848 8.199216 37 H 6.919636 9.125023 4.072026 5.633691 8.124388 38 H 8.103938 10.335554 5.833616 3.490935 9.145887 39 H 6.619687 8.676783 4.888205 3.492330 7.480710 40 H 5.115303 7.205782 2.520770 5.645355 6.206810 41 H 4.181898 4.544954 4.920265 10.692396 4.576219 42 H 7.113278 6.226659 8.275345 14.906662 7.112558 43 H 6.704516 6.077654 7.445160 14.691756 6.963789 44 H 3.259600 3.955547 4.080062 10.965153 4.116279 45 H 2.520738 4.186082 2.760404 9.208927 3.749351 46 H 5.634849 6.959441 2.985557 9.629300 6.662824 47 H 6.634150 7.914827 3.468628 10.540057 7.738668 48 H 6.076902 6.932243 4.175805 11.318458 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669425 4.379723 4.263872 3.667461 4.342953 19 C 10.374484 8.959071 8.918724 8.913584 9.256462 20 C 7.386161 5.359541 5.275984 4.929740 5.473939 21 C 8.379400 6.405355 6.522824 6.142210 6.763191 22 C 9.258868 7.483815 7.588404 7.339769 7.878744 23 C 9.256712 7.670922 7.619975 7.537287 7.927649 24 C 8.367811 6.824719 6.587817 6.593385 6.867912 25 C 7.390176 5.626432 5.332665 5.231826 5.558182 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619724 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420316 4.634198 31 C 3.660613 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860575 5.904335 34 H 4.397148 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668861 37 H 8.625170 6.561832 6.816832 6.309126 7.040321 38 H 10.098552 8.346828 8.551262 8.271036 8.857020 39 H 8.614944 7.279898 6.928028 7.069134 7.210634 40 H 6.837075 5.136346 4.614013 4.607222 4.787270 41 H 4.018560 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996915 5.073692 4.697673 5.095519 5.347370 44 H 2.718995 1.091202 2.188458 2.810169 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281012 6.755767 27 C 4.868255 7.229968 6.544738 10.512119 7.359887 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719559 9.088156 31 C 4.527892 6.852972 6.606900 11.479947 7.760432 32 H 6.768164 7.946680 7.060848 8.904212 7.157132 33 H 5.721264 7.616378 7.214062 11.287718 8.079079 34 H 2.423306 4.170788 3.155573 7.093345 3.768568 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609144 43 H 6.515046 8.776703 8.662096 13.614897 9.866102 44 H 3.376762 5.133199 5.001431 9.872516 6.121806 45 H 2.554185 3.920954 3.532045 8.118882 4.475627 46 H 2.763856 4.791716 4.182509 8.565529 5.078148 47 H 2.689339 4.480393 4.393032 9.430217 5.579037 48 H 3.434342 5.703696 5.399227 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070154 9.021930 7.912585 6.702587 27 C 8.693268 9.599852 9.351820 8.128867 7.044980 28 C 10.076028 10.982756 10.710323 9.465541 8.406251 29 C 10.839038 11.845416 11.699221 10.509092 9.368452 30 C 10.323054 11.429455 11.446177 10.350718 9.120964 31 C 8.969706 10.100017 10.178245 9.135209 7.873584 32 H 7.940290 8.389087 8.111439 7.339801 6.831429 33 H 9.098719 10.063300 10.119530 9.214537 8.156723 34 H 5.101014 5.995351 5.840101 4.722200 3.528035 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287070 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036024 8.656744 7.381722 6.399161 42 H 11.916326 12.911653 12.736540 11.525833 10.407193 43 H 11.054650 12.213253 12.312930 11.263320 10.000927 44 H 7.088635 8.245721 8.555079 7.776951 6.541104 45 H 5.419277 6.517956 6.812275 6.091287 4.901660 46 H 6.433232 7.420230 7.299545 6.144495 4.914649 47 H 6.774064 7.930419 8.086466 7.124123 5.812671 48 H 7.825988 8.928259 8.927685 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600293 6.417960 7.181072 7.194817 33 H 3.148146 3.671627 4.080229 4.070582 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294818 8.306223 9.593913 10.024531 9.210574 37 H 8.335448 9.139984 10.509781 11.159177 10.518737 38 H 10.049574 10.624844 12.009960 12.843243 12.381175 39 H 8.134057 8.165228 9.447501 10.583515 10.567206 40 H 5.881337 6.107115 7.445922 8.457186 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662842 3.187461 3.923779 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026034 4.972619 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850882 8.751901 8.539384 5.213390 5.205143 37 H 9.141962 8.403491 9.278396 5.631074 6.814887 38 H 11.035670 9.149354 10.906098 7.019991 8.938922 39 H 9.429206 7.385967 9.487630 5.010160 8.078580 40 H 7.113757 6.459405 7.565860 2.740036 5.624281 41 H 3.368894 5.262462 4.235566 3.170676 4.520368 42 H 3.389605 7.960988 4.837556 6.929719 6.060492 43 H 2.135754 7.984217 4.096515 6.552614 4.572663 44 H 2.806491 5.154002 2.676845 3.641807 2.556951 45 H 4.104420 4.599067 3.786387 2.555047 3.024809 46 H 4.246074 7.405854 6.245117 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870947 2.512267 48 H 3.062522 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801668 10.082783 7.316148 5.416156 42 H 11.087535 12.242305 13.914785 11.558734 9.475768 43 H 9.723461 11.167144 13.133746 11.532023 9.223410 44 H 6.023862 7.103687 9.055067 8.290327 6.096537 45 H 4.826095 5.525910 7.338654 6.660629 4.587123 46 H 5.803123 6.868276 8.444912 6.372316 4.036979 47 H 5.371097 6.958220 8.858586 7.544108 5.157632 48 H 6.700428 8.105733 9.917367 8.081584 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762128 4.404014 47 H 4.891511 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595749873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000019 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3251 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2811 2689. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000068 0.000000624 0.000000184 2 9 0.000000307 0.000001066 0.000000653 3 9 -0.000000346 0.000000499 -0.000000044 4 8 -0.000000171 0.000000004 -0.000000138 5 7 0.000000772 -0.000000029 0.000000267 6 7 0.000000702 -0.000000593 0.000000419 7 7 0.000000701 -0.000000442 0.000000377 8 7 -0.000000279 0.000000024 -0.000000060 9 7 -0.000000450 -0.000002046 -0.000001120 10 6 0.000000808 -0.000000820 0.000000380 11 6 0.000000809 0.000000088 0.000000578 12 6 0.000000436 0.000000096 0.000000390 13 6 0.000000123 0.000000315 0.000000179 14 6 -0.000000114 0.000000624 0.000000149 15 6 -0.000000539 0.000000759 -0.000000097 16 6 -0.000000049 0.000000389 0.000000017 17 6 0.000000015 0.000000163 0.000000004 18 6 -0.000000125 -0.000000179 -0.000000096 19 6 -0.000000364 -0.000001739 -0.000000927 20 6 -0.000000225 -0.000000509 -0.000000332 21 6 -0.000000067 -0.000000723 -0.000000417 22 6 -0.000000127 -0.000001098 -0.000000573 23 6 -0.000000396 -0.000001282 -0.000000765 24 6 -0.000000495 -0.000001122 -0.000000803 25 6 -0.000000378 -0.000000770 -0.000000518 26 6 0.000000026 0.000000569 0.000000223 27 6 -0.000000137 0.000000422 0.000000042 28 6 -0.000000137 0.000000592 0.000000152 29 6 -0.000000033 0.000001004 0.000000340 30 6 0.000000133 0.000001132 0.000000517 31 6 0.000000151 0.000000908 0.000000482 32 1 0.000000928 -0.000001026 0.000000265 33 1 0.000000880 0.000000203 0.000000752 34 1 -0.000000186 -0.000000089 -0.000000143 35 1 -0.000000021 0.000000895 0.000000321 36 1 -0.000000009 0.000000122 0.000000058 37 1 0.000000043 -0.000000548 -0.000000184 38 1 -0.000000052 -0.000001252 -0.000000534 39 1 -0.000000589 -0.000001304 -0.000000913 40 1 -0.000000489 -0.000000608 -0.000000582 41 1 -0.000000269 0.000000162 -0.000000139 42 1 -0.000000046 0.000001136 0.000000404 43 1 0.000000238 0.000001403 0.000000727 44 1 0.000000582 0.000000438 0.000000557 45 1 0.000000460 0.000000037 0.000000377 46 1 -0.000000694 0.000000546 -0.000000292 47 1 -0.000000690 0.000000977 -0.000000111 48 1 -0.000000571 0.000000984 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000037 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 9.09D-12 DEPred=-1.19D-11 R=-7.65D-01 Trust test=-7.65D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.17961166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 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0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.463640D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976632 6.695423 2 9 0 -1.994689 10.815157 2.800201 3 9 0 2.387076 9.360045 -0.035989 4 8 0 1.081034 8.426380 4.479690 5 7 0 1.111800 11.204134 5.090489 6 7 0 2.122536 10.931644 5.940626 7 7 0 2.691100 12.623262 4.552739 8 7 0 -0.489726 7.380864 6.490459 9 7 0 3.765534 4.212349 11.970361 10 6 0 3.042675 11.807428 5.578793 11 6 0 1.467792 12.209658 4.271996 12 6 0 -0.110349 10.433935 5.116217 13 6 0 -0.055247 9.193683 4.184282 14 6 0 -1.352903 8.342864 4.379060 15 6 0 -1.366159 7.118963 3.456169 16 6 0 -1.476038 7.894210 5.808496 17 6 0 -2.183963 7.277358 8.050534 18 6 0 -0.864695 7.031786 7.769193 19 6 0 2.980424 4.692415 11.260084 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115383 6.360280 10.059255 22 6 0 0.815468 5.786632 10.908686 23 6 0 2.015173 5.282113 10.387267 24 6 0 2.268684 5.360135 9.011574 25 6 0 1.328049 5.933146 8.170866 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185423 9.289385 1.978350 28 6 0 1.299989 9.719850 0.665842 29 6 0 0.336209 10.505669 0.054437 30 6 0 -0.782281 10.869042 0.796882 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000106 11.862394 6.079607 33 1 0 0.813053 12.606184 3.508454 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977338 4.142492 36 1 0 -2.733958 7.070008 8.957330 37 1 0 -1.029267 6.766960 10.479615 38 1 0 0.623748 5.734120 11.974933 39 1 0 3.197064 4.969495 8.608823 40 1 0 1.518898 5.987249 7.104934 41 1 0 1.958328 8.675355 2.423475 42 1 0 0.459789 10.823367 -0.974723 43 1 0 -1.569053 11.481932 0.371089 44 1 0 -0.941551 11.084405 4.839245 45 1 0 -0.251309 10.109639 6.148737 46 1 0 -0.485285 6.498879 3.638160 47 1 0 -2.260634 6.517197 3.635757 48 1 0 -1.365682 7.427310 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441388 3.879046 5.595334 2.844282 0.000000 6 N 5.931242 5.179515 6.185453 3.081462 1.348543 7 N 7.626791 5.319516 5.638921 4.495716 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375180 9 N 9.342804 12.683418 13.135880 9.004152 10.161693 10 C 7.211648 5.837826 6.159973 4.060486 2.081029 11 C 6.590646 4.012430 5.246342 3.808662 1.344522 12 C 4.083912 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333865 9.519655 4.973066 5.919755 18 C 2.540638 6.346784 8.770158 4.068364 5.337647 19 C 8.183164 11.567598 12.236833 7.970189 9.162867 20 C 3.979676 7.629914 9.467179 4.744726 6.048312 21 C 4.695248 8.721903 10.824732 6.068914 7.046810 22 C 6.069246 9.946385 11.620032 6.954911 7.955410 23 C 6.759228 10.210639 11.198754 6.757107 7.996391 24 C 6.292591 9.301332 9.893012 5.599138 7.132013 25 C 4.977814 7.982397 8.956430 4.461167 6.108911 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602182 1.352672 4.066159 3.684594 3.674991 32 H 7.998996 6.912943 6.801773 4.784026 3.123134 33 H 6.771952 3.404823 5.057474 4.299520 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225200 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036817 6.843487 37 H 4.419105 8.734606 11.356646 6.573138 7.301737 38 H 6.765908 10.809665 12.669605 7.977220 8.806521 39 H 7.118194 9.739926 9.729634 5.785964 7.456388 40 H 4.922000 7.361027 7.944951 3.610123 5.607103 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364209 2.554670 4.507669 5.765411 5.434785 44 H 4.146797 2.310692 6.149885 3.359350 2.072127 45 H 3.494270 3.840550 6.765633 2.719230 2.043495 46 H 4.204410 4.648735 5.471389 2.622364 5.176811 47 H 3.462213 4.386495 6.569985 3.940044 5.954572 48 H 4.608839 3.468013 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442328 6.430798 0.000000 9 N 9.176388 11.265833 7.627323 0.000000 10 C 1.320824 1.357194 5.736155 9.952884 0.000000 11 C 2.201439 1.321502 5.663101 11.335846 2.085608 12 C 2.431695 3.599830 3.369527 10.035432 3.470162 13 C 3.293629 4.409104 2.965391 10.001755 4.286426 14 C 4.606403 5.891174 2.475585 10.044272 5.723955 15 C 5.734113 6.925397 3.169171 10.357323 6.776802 16 C 4.710966 6.426967 1.304380 8.888125 5.982040 17 C 6.029217 8.036138 2.305425 7.756020 7.344984 18 C 5.241766 7.365722 1.377540 6.858430 6.547683 19 C 8.243821 10.390886 6.482207 1.162479 9.105183 20 C 5.630253 7.867192 2.461140 5.389747 6.854092 21 C 6.547424 8.799034 3.730687 4.829850 7.727826 22 C 7.270571 9.521322 4.875021 3.508335 8.343752 23 C 7.190365 9.401652 5.085704 2.591206 8.170491 24 C 6.363474 8.533033 4.248316 3.508902 7.345110 25 C 5.530838 7.726992 2.867744 4.831009 6.645749 26 C 4.018066 4.363503 4.421554 11.335316 4.647513 27 C 4.390310 4.473172 5.177617 11.501025 4.770022 28 C 5.474337 5.047074 6.526876 12.814196 5.615338 29 C 6.166007 5.501312 7.202011 13.905230 6.287928 30 C 5.907620 5.408153 6.683547 13.778274 6.194959 31 C 4.902424 4.858702 5.358713 12.559588 5.424182 32 H 2.100209 2.150289 6.357005 9.658116 1.081901 33 H 3.230214 2.148926 6.155774 12.279148 3.145715 34 H 3.253736 5.037948 1.905806 8.155855 4.394676 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899150 8.925822 3.349426 7.712845 8.199216 37 H 6.919602 9.124980 4.072020 5.633692 8.124352 38 H 8.103918 10.335530 5.833613 3.490935 9.145867 39 H 6.619752 8.676864 4.888209 3.492330 7.480792 40 H 5.115373 7.205861 2.520776 5.645355 6.206891 41 H 4.181884 4.544963 4.920268 10.692402 4.576213 42 H 7.113262 6.226653 8.275347 14.906667 7.112541 43 H 6.704505 6.077642 7.445160 14.691759 6.963775 44 H 3.259602 3.955543 4.080058 10.965155 4.116279 45 H 2.520742 4.186082 2.760404 9.208929 3.749354 46 H 5.634846 6.959450 2.985553 9.629292 6.662826 47 H 6.634149 7.914831 3.468625 10.540050 7.738670 48 H 6.076896 6.932246 4.175802 11.318452 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206959 4.782685 4.811615 3.912248 4.669270 18 C 6.669426 4.379719 4.263871 3.667461 4.342953 19 C 10.374505 8.959075 8.918727 8.913584 9.256457 20 C 7.386168 5.359539 5.275984 4.929739 5.473937 21 C 8.379381 6.405335 6.522813 6.142206 6.763193 22 C 9.258857 7.483800 7.588396 7.339766 7.878744 23 C 9.256729 7.670924 7.619977 7.537286 7.927644 24 C 8.367854 6.824738 6.587830 6.593386 6.867902 25 C 7.390217 5.626452 5.332679 5.231828 5.558172 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724048 3.582629 2.532698 3.619725 3.661319 28 C 4.385390 4.722796 3.806959 4.766751 4.653911 29 C 4.687415 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420315 4.634201 31 C 3.660610 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585505 4.860578 5.904345 34 H 4.397162 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125457 5.740512 5.870901 4.948538 5.668866 37 H 8.625126 6.561795 6.816812 6.309119 7.040326 38 H 10.098526 8.346804 8.551249 8.271032 8.857023 39 H 8.615011 7.279930 6.928049 7.069138 7.210621 40 H 6.837143 5.136385 4.614039 4.607227 4.787255 41 H 4.018576 3.823988 2.724626 3.859937 3.813269 42 H 5.519595 6.129948 5.434746 6.172661 6.057186 43 H 4.996908 5.073693 4.697673 5.095518 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068711 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281016 6.755768 27 C 4.868256 7.229969 6.544739 10.512124 7.359889 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214644 7.958923 12.719562 9.088156 31 C 4.527891 6.852968 6.606899 11.479949 7.760432 32 H 6.768171 7.946686 7.060862 8.904251 7.157153 33 H 5.721261 7.616363 7.214059 11.287736 8.079082 34 H 2.423306 4.170787 3.155574 7.093347 3.768570 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632052 2.674488 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050815 9.622184 13.915195 10.609145 43 H 6.515045 8.776699 8.662094 13.614900 9.866101 44 H 3.376754 5.133184 5.001422 9.872517 6.121800 45 H 2.554183 3.920944 3.532039 8.118884 4.475623 46 H 2.763856 4.791720 4.182508 8.565522 5.078145 47 H 2.689340 4.480400 4.393033 9.430211 5.579035 48 H 3.434342 5.703699 5.399226 10.233801 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029962 9.070147 9.021932 7.912598 6.702600 27 C 8.693260 9.599847 9.351824 8.128881 7.044994 28 C 10.076020 10.982751 10.710327 9.465555 8.406265 29 C 10.839030 11.845409 11.699224 10.509105 9.368465 30 C 10.323044 11.429448 11.446179 10.350730 9.120976 31 C 8.969695 10.100009 10.178246 9.135221 7.873595 32 H 7.940283 8.389089 8.111473 7.339865 6.831488 33 H 9.098697 10.063285 10.119544 9.214576 8.156760 34 H 5.101006 5.995345 5.840103 4.722212 3.528050 35 H 6.800794 8.069978 8.397423 7.540837 6.166307 36 H 2.928291 4.248914 5.272147 5.287063 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244087 9.036020 8.656749 7.381738 6.399177 42 H 11.916318 12.911647 12.736543 11.525846 10.407206 43 H 11.054639 12.213244 12.312931 11.263331 10.000937 44 H 7.088611 8.245703 8.555078 7.776966 6.541120 45 H 5.419254 6.517938 6.812275 6.091304 4.901680 46 H 6.433233 7.420229 7.299538 6.144482 4.914637 47 H 6.774072 7.930424 8.086461 7.124109 5.812656 48 H 7.825989 8.928258 8.927680 7.816090 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616946 5.600278 6.417941 7.181053 7.194800 33 H 3.148162 3.671652 4.080254 4.070599 3.593797 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335429 9.139967 10.509764 11.159158 10.518717 38 H 10.049561 10.624832 12.009949 12.843231 12.381161 39 H 8.134078 8.165251 9.447524 10.583536 10.567226 40 H 5.881362 6.107141 7.445947 8.457209 8.301737 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732498 5.438042 5.221053 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462099 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026043 4.972634 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850877 8.751907 8.539366 5.213389 5.205144 37 H 9.141942 8.403458 9.278349 5.631057 6.814880 38 H 11.035656 9.149339 10.906069 7.019980 8.938918 39 H 9.429226 7.386059 9.487691 5.010181 8.078586 40 H 7.113779 6.459491 7.565922 2.740069 5.624287 41 H 3.368894 5.262449 4.235593 3.170677 4.520368 42 H 3.389605 7.960967 4.837573 6.929719 6.060490 43 H 2.135754 7.984201 4.096515 6.552613 4.572660 44 H 2.806492 5.154002 2.676836 3.641806 2.556948 45 H 4.104422 4.599071 3.786382 2.555045 3.024814 46 H 4.246077 7.405855 6.245133 2.639474 3.062180 47 H 4.424374 8.587222 6.821987 3.870944 2.512267 48 H 3.062525 7.870425 5.725294 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305464 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763457 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801653 10.082773 7.316173 5.416185 42 H 11.087533 12.242287 13.914773 11.558756 9.475790 43 H 9.723457 11.167123 13.133732 11.532042 9.223430 44 H 6.023846 7.103647 9.055040 8.290355 6.096569 45 H 4.826085 5.525869 7.338627 6.660659 4.587161 46 H 5.803127 6.868282 8.444915 6.372300 4.036958 47 H 5.371105 6.958236 8.858596 7.544086 5.157605 48 H 6.700432 8.105736 9.917368 8.081573 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393204 6.056330 4.762125 4.404013 47 H 4.891514 6.870249 5.982051 4.903850 4.822664 48 H 3.550620 5.129056 4.541986 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593092191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000015 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 3.00D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3143 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000012 0.000000584 0.000000256 2 9 0.000000318 0.000001071 0.000000637 3 9 -0.000000308 0.000000472 -0.000000052 4 8 -0.000000074 -0.000000022 -0.000000057 5 7 0.000000521 -0.000000237 0.000000550 6 7 0.000000592 -0.000000470 0.000000108 7 7 0.000001170 -0.000000407 0.000000643 8 7 -0.000000133 0.000000021 -0.000000192 9 7 -0.000000450 -0.000002035 -0.000001122 10 6 0.000000860 -0.000000595 0.000000292 11 6 0.000000797 -0.000000210 0.000000556 12 6 0.000000454 0.000000249 0.000000393 13 6 -0.000000032 0.000000343 0.000000138 14 6 -0.000000183 0.000000627 0.000000116 15 6 -0.000000553 0.000000816 -0.000000081 16 6 -0.000000145 0.000000375 0.000000101 17 6 -0.000000127 0.000000154 0.000000034 18 6 -0.000000162 -0.000000064 -0.000000208 19 6 -0.000000401 -0.000001713 -0.000000957 20 6 -0.000000197 -0.000000554 -0.000000371 21 6 -0.000000121 -0.000000722 -0.000000302 22 6 -0.000000189 -0.000001119 -0.000000518 23 6 -0.000000288 -0.000001341 -0.000000746 24 6 -0.000000406 -0.000001134 -0.000000745 25 6 -0.000000397 -0.000000715 -0.000000610 26 6 0.000000005 0.000000558 0.000000240 27 6 -0.000000157 0.000000418 0.000000070 28 6 -0.000000192 0.000000659 0.000000103 29 6 -0.000000027 0.000000966 0.000000376 30 6 0.000000136 0.000001124 0.000000547 31 6 0.000000164 0.000000919 0.000000457 32 1 0.000000868 -0.000001033 0.000000233 33 1 0.000000790 0.000000264 0.000000640 34 1 -0.000000114 -0.000000145 -0.000000156 35 1 -0.000000011 0.000000863 0.000000338 36 1 -0.000000033 0.000000144 0.000000014 37 1 0.000000054 -0.000000591 -0.000000188 38 1 -0.000000075 -0.000001263 -0.000000533 39 1 -0.000000576 -0.000001278 -0.000000933 40 1 -0.000000464 -0.000000583 -0.000000570 41 1 -0.000000247 0.000000130 -0.000000125 42 1 -0.000000053 0.000001139 0.000000408 43 1 0.000000252 0.000001402 0.000000720 44 1 0.000000580 0.000000429 0.000000614 45 1 0.000000468 0.000000009 0.000000317 46 1 -0.000000678 0.000000529 -0.000000285 47 1 -0.000000673 0.000000987 -0.000000112 48 1 -0.000000573 0.000000980 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000597 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 0.000000034 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -3.55D-11 DEPred=-8.46D-12 R= 4.19D+00 Trust test= 4.19D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.87577974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000020 0.000004 NO Predicted change in Energy=-7.315236D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976626 6.695423 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387067 9.360033 -0.035992 4 8 0 1.081030 8.426380 4.479689 5 7 0 1.111807 11.204129 5.090490 6 7 0 2.122534 10.931639 5.940637 7 7 0 2.691123 12.623238 4.552738 8 7 0 -0.489729 7.380869 6.490461 9 7 0 3.765544 4.212367 11.970361 10 6 0 3.042683 11.807412 5.578803 11 6 0 1.467814 12.209641 4.271989 12 6 0 -0.110348 10.433938 5.116216 13 6 0 -0.055251 9.193685 4.184282 14 6 0 -1.352908 8.342869 4.379062 15 6 0 -1.366169 7.118969 3.456170 16 6 0 -1.476041 7.894213 5.808498 17 6 0 -2.183968 7.277351 8.050533 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980431 4.692429 11.260084 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115397 6.360251 10.059250 22 6 0 0.815456 5.786607 10.908682 23 6 0 2.015178 5.282123 10.387267 24 6 0 2.268702 5.360175 9.011578 25 6 0 1.328064 5.933182 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289381 1.978348 28 6 0 1.299983 9.719843 0.665840 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782283 10.869043 0.796881 31 6 0 -0.894952 10.438600 2.108466 32 1 0 4.000110 11.862375 6.079624 33 1 0 0.813085 12.606164 3.508438 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733963 7.069998 8.957327 37 1 0 -1.029295 6.766903 10.479609 38 1 0 0.623725 5.734071 11.974925 39 1 0 3.197095 4.969562 8.608830 40 1 0 1.518924 5.987308 7.104941 41 1 0 1.958320 8.675347 2.423473 42 1 0 0.459785 10.823361 -0.974726 43 1 0 -1.569054 11.481936 0.371088 44 1 0 -0.941546 11.084413 4.839243 45 1 0 -0.251311 10.109644 6.148735 46 1 0 -0.485296 6.498883 3.638158 47 1 0 -2.260645 6.517206 3.635760 48 1 0 -1.365694 7.427317 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595337 2.844277 0.000000 6 N 5.931243 5.179520 6.185468 3.081464 1.348543 7 N 7.626801 5.319526 5.638918 4.495704 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375174 9 N 9.342805 12.683416 13.135874 9.004148 10.161677 10 C 7.211652 5.837834 6.159985 4.060481 2.081029 11 C 6.590659 4.012438 5.246331 3.808648 1.344522 12 C 4.083922 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712543 3.806203 5.595029 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919761 18 C 2.540639 6.346787 8.770155 4.068364 5.337646 19 C 8.183165 11.567597 12.236827 7.970186 9.162852 20 C 3.979676 7.629916 9.467176 4.744725 6.048306 21 C 4.695247 8.721914 10.824738 6.068923 7.046826 22 C 6.069245 9.946394 11.620036 6.954917 7.955421 23 C 6.759229 10.210639 11.198750 6.757105 7.996379 24 C 6.292592 9.301323 9.892998 5.599124 7.131979 25 C 4.977816 7.982388 8.956416 4.461152 6.108878 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143079 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998996 6.912951 6.801793 4.784024 3.123134 33 H 6.771970 3.404831 5.057447 4.299502 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447719 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734627 11.356660 6.573155 7.301773 38 H 6.765907 10.809679 12.669614 7.977231 8.806543 39 H 7.118196 9.739910 9.729611 5.785942 7.456337 40 H 4.922004 7.361009 7.944928 3.610093 5.607047 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146813 2.310692 6.149883 3.359350 2.072128 45 H 3.494279 3.840548 6.765634 2.719232 2.043495 46 H 4.204404 4.648733 5.471383 2.622365 5.176809 47 H 3.462203 4.386494 6.569981 3.940045 5.954571 48 H 4.608834 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430787 0.000000 9 N 9.176365 11.265801 7.627323 0.000000 10 C 1.320824 1.357194 5.736143 9.952852 0.000000 11 C 2.201438 1.321502 5.663093 11.335823 2.085608 12 C 2.431695 3.599831 3.369527 10.035427 3.470162 13 C 3.293633 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169174 10.357329 6.776802 16 C 4.710962 6.426965 1.304380 8.888125 5.982036 17 C 6.029215 8.036143 2.305425 7.756021 7.344983 18 C 5.241758 7.365717 1.377540 6.858431 6.547674 19 C 8.243800 10.390857 6.482208 1.162479 9.105153 20 C 5.630241 7.867180 2.461140 5.389747 6.854077 21 C 6.547435 8.799048 3.730689 4.829850 7.727836 22 C 7.270576 9.521327 4.875023 3.508335 8.343755 23 C 7.190347 9.401628 5.085705 2.591206 8.170465 24 C 6.363431 8.532982 4.248315 3.508902 7.345056 25 C 5.530795 7.726944 2.867742 4.831009 6.645699 26 C 4.018075 4.363503 4.421552 11.335312 4.647520 27 C 4.390323 4.473169 5.177615 11.501020 4.770031 28 C 5.474352 5.047073 6.526874 12.814191 5.615350 29 C 6.166020 5.501317 7.202010 13.905225 6.287942 30 C 5.907631 5.408161 6.683547 13.778270 6.194972 31 C 4.902433 4.858708 5.358713 12.559585 5.424192 32 H 2.100209 2.150289 6.356991 9.658076 1.081901 33 H 3.230214 2.148926 6.155769 12.279128 3.145715 34 H 3.253733 5.037935 1.905804 8.155852 4.394667 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899149 8.925830 3.349426 7.712848 8.199217 37 H 6.919633 9.125019 4.072025 5.633691 8.124386 38 H 8.103936 10.335552 5.833616 3.490935 9.145885 39 H 6.619691 8.676788 4.888206 3.492330 7.480715 40 H 5.115307 7.205787 2.520771 5.645355 6.206815 41 H 4.181897 4.544954 4.920265 10.692396 4.576219 42 H 7.113276 6.226659 8.275345 14.906662 7.112556 43 H 6.704515 6.077654 7.445160 14.691756 6.963788 44 H 3.259600 3.955547 4.080061 10.965152 4.116279 45 H 2.520738 4.186082 2.760404 9.208926 3.749351 46 H 5.634849 6.959441 2.985557 9.629300 6.662824 47 H 6.634150 7.914827 3.468628 10.540058 7.738668 48 H 6.076902 6.932243 4.175805 11.318458 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782693 4.811618 3.912248 4.669266 18 C 6.669425 4.379723 4.263872 3.667461 4.342953 19 C 10.374485 8.959071 8.918724 8.913584 9.256462 20 C 7.386161 5.359541 5.275984 4.929740 5.473939 21 C 8.379398 6.405353 6.522823 6.142210 6.763191 22 C 9.258867 7.483813 7.588404 7.339769 7.878744 23 C 9.256713 7.670922 7.619975 7.537287 7.927649 24 C 8.367813 6.824720 6.587818 6.593385 6.867911 25 C 7.390178 5.626433 5.332666 5.231826 5.558181 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724038 3.582629 2.532698 3.619725 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420316 4.634198 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860576 5.904336 34 H 4.397149 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870903 4.948537 5.668861 37 H 8.625166 6.561829 6.816831 6.309126 7.040322 38 H 10.098550 8.346826 8.551261 8.271036 8.857020 39 H 8.614948 7.279900 6.928030 7.069134 7.210633 40 H 6.837079 5.136349 4.614015 4.607223 4.787270 41 H 4.018561 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281012 6.755767 27 C 4.868255 7.229968 6.544738 10.512119 7.359887 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719559 9.088156 31 C 4.527892 6.852971 6.606900 11.479947 7.760432 32 H 6.768165 7.946681 7.060849 8.904214 7.157133 33 H 5.721264 7.616377 7.214061 11.287719 8.079079 34 H 2.423306 4.170788 3.155574 7.093345 3.768568 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737561 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609144 43 H 6.515046 8.776703 8.662096 13.614897 9.866102 44 H 3.376762 5.133198 5.001430 9.872515 6.121805 45 H 2.554185 3.920954 3.532044 8.118882 4.475626 46 H 2.763856 4.791717 4.182509 8.565529 5.078149 47 H 2.689339 4.480393 4.393032 9.430217 5.579037 48 H 3.434342 5.703696 5.399227 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070154 9.021930 7.912586 6.702588 27 C 8.693268 9.599852 9.351820 8.128868 7.044981 28 C 10.076027 10.982756 10.710323 9.465542 8.406252 29 C 10.839038 11.845416 11.699221 10.509093 9.368453 30 C 10.323053 11.429455 11.446177 10.350719 9.120965 31 C 8.969705 10.100016 10.178245 9.135210 7.873585 32 H 7.940289 8.389087 8.111440 7.339804 6.831432 33 H 9.098717 10.063298 10.119531 9.214539 8.156725 34 H 5.101014 5.995351 5.840101 4.722200 3.528036 35 H 6.800797 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244093 9.036024 8.656745 7.381723 6.399162 42 H 11.916326 12.911653 12.736540 11.525834 10.407194 43 H 11.054649 12.213252 12.312930 11.263320 10.000928 44 H 7.088633 8.245720 8.555078 7.776952 6.541105 45 H 5.419275 6.517954 6.812274 6.091288 4.901661 46 H 6.433232 7.420230 7.299545 6.144494 4.914649 47 H 6.774065 7.930420 8.086466 7.124123 5.812671 48 H 7.825989 8.928259 8.927685 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600291 6.417958 7.181071 7.194815 33 H 3.148148 3.671629 4.080231 4.070584 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294817 8.306223 9.593913 10.024531 9.210574 37 H 8.335447 9.139983 10.509779 11.159175 10.518735 38 H 10.049573 10.624843 12.009959 12.843242 12.381174 39 H 8.134058 8.165230 9.447503 10.583516 10.567207 40 H 5.881339 6.107116 7.445924 8.457187 8.301718 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662843 3.187461 3.923779 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026035 4.972620 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850881 8.751902 8.539383 5.213390 5.205143 37 H 9.141961 8.403489 9.278392 5.631072 6.814887 38 H 11.035669 9.149353 10.906096 7.019990 8.938922 39 H 9.429207 7.385972 9.487634 5.010162 8.078581 40 H 7.113759 6.459410 7.565864 2.740039 5.624281 41 H 3.368894 5.262461 4.235568 3.170676 4.520368 42 H 3.389605 7.960987 4.837558 6.929719 6.060491 43 H 2.135754 7.984216 4.096515 6.552614 4.572663 44 H 2.806491 5.154002 2.676844 3.641807 2.556951 45 H 4.104420 4.599068 3.786386 2.555047 3.024809 46 H 4.246074 7.405854 6.245119 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870947 2.512267 48 H 3.062522 7.870430 5.725284 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763465 4.299950 4.958050 2.472599 0.000000 41 H 8.202799 8.801667 10.082782 7.316150 5.416158 42 H 11.087535 12.242304 13.914784 11.558736 9.475769 43 H 9.723461 11.167142 13.133745 11.532024 9.223411 44 H 6.023861 7.103684 9.055065 8.290328 6.096539 45 H 4.826095 5.525907 7.338652 6.660631 4.587125 46 H 5.803123 6.868277 8.444913 6.372316 4.036978 47 H 5.371097 6.958221 8.858587 7.544107 5.157630 48 H 6.700428 8.105734 9.917367 8.081584 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762127 4.404014 47 H 4.891511 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595570633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000013 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3560. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3119 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2615 2495. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000047 0.000000618 0.000000208 2 9 0.000000301 0.000001066 0.000000654 3 9 -0.000000342 0.000000498 -0.000000043 4 8 -0.000000146 -0.000000002 -0.000000127 5 7 0.000000704 -0.000000087 0.000000312 6 7 0.000000709 -0.000000599 0.000000393 7 7 0.000000787 -0.000000481 0.000000487 8 7 -0.000000238 0.000000020 -0.000000085 9 7 -0.000000501 -0.000002015 -0.000001165 10 6 0.000000823 -0.000000724 0.000000301 11 6 0.000000822 0.000000084 0.000000558 12 6 0.000000436 0.000000117 0.000000387 13 6 0.000000097 0.000000306 0.000000172 14 6 -0.000000125 0.000000616 0.000000145 15 6 -0.000000545 0.000000771 -0.000000096 16 6 -0.000000073 0.000000397 0.000000022 17 6 -0.000000012 0.000000169 0.000000008 18 6 -0.000000143 -0.000000172 -0.000000090 19 6 -0.000000143 -0.000001873 -0.000000727 20 6 -0.000000210 -0.000000523 -0.000000321 21 6 -0.000000095 -0.000000697 -0.000000459 22 6 -0.000000271 -0.000001035 -0.000000518 23 6 -0.000000446 -0.000001254 -0.000000819 24 6 -0.000000463 -0.000001119 -0.000000949 25 6 -0.000000436 -0.000000737 -0.000000547 26 6 0.000000021 0.000000572 0.000000221 27 6 -0.000000134 0.000000423 0.000000039 28 6 -0.000000150 0.000000608 0.000000142 29 6 -0.000000030 0.000000996 0.000000350 30 6 0.000000139 0.000001129 0.000000516 31 6 0.000000157 0.000000911 0.000000475 32 1 0.000000901 -0.000001038 0.000000257 33 1 0.000000850 0.000000218 0.000000729 34 1 -0.000000187 -0.000000092 -0.000000145 35 1 -0.000000017 0.000000891 0.000000323 36 1 -0.000000005 0.000000129 0.000000042 37 1 0.000000069 -0.000000549 -0.000000181 38 1 -0.000000034 -0.000001250 -0.000000501 39 1 -0.000000565 -0.000001332 -0.000000910 40 1 -0.000000486 -0.000000624 -0.000000569 41 1 -0.000000264 0.000000158 -0.000000134 42 1 -0.000000047 0.000001137 0.000000406 43 1 0.000000239 0.000001402 0.000000726 44 1 0.000000583 0.000000435 0.000000562 45 1 0.000000461 0.000000031 0.000000379 46 1 -0.000000688 0.000000541 -0.000000290 47 1 -0.000000685 0.000000979 -0.000000112 48 1 -0.000000571 0.000000982 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000047 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= -2.27D-11 DEPred=-7.32D-12 R= 3.11D+00 Trust test= 3.11D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.43594984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -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 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.878167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976633 6.695423 2 9 0 -1.994690 10.815153 2.800199 3 9 0 2.387082 9.360053 -0.035985 4 8 0 1.081035 8.426379 4.479690 5 7 0 1.111796 11.204135 5.090490 6 7 0 2.122535 10.931644 5.940623 7 7 0 2.691089 12.623271 4.552744 8 7 0 -0.489726 7.380860 6.490457 9 7 0 3.765532 4.212344 11.970361 10 6 0 3.042670 11.807433 5.578792 11 6 0 1.467782 12.209664 4.272002 12 6 0 -0.110352 10.433932 5.116218 13 6 0 -0.055247 9.193681 4.184281 14 6 0 -1.352901 8.342860 4.379058 15 6 0 -1.366154 7.118959 3.456167 16 6 0 -1.476037 7.894206 5.808494 17 6 0 -2.183962 7.277360 8.050534 18 6 0 -0.864694 7.031785 7.769192 19 6 0 2.980422 4.692411 11.260083 20 6 0 0.122872 6.437168 8.679379 21 6 0 -0.115373 6.360301 10.059256 22 6 0 0.815477 5.786652 10.908688 23 6 0 2.015172 5.282111 10.387267 24 6 0 2.268674 5.360112 9.011570 25 6 0 1.328039 5.933124 8.170862 26 6 0 0.069024 9.646631 2.734899 27 6 0 1.185426 9.289389 1.978351 28 6 0 1.299993 9.719855 0.665844 29 6 0 0.336212 10.505672 0.054438 30 6 0 -0.782280 10.869043 0.796883 31 6 0 -0.894949 10.438595 2.108466 32 1 0 4.000102 11.862399 6.079604 33 1 0 0.813039 12.606192 3.508464 34 1 0 0.897913 7.979763 5.329480 35 1 0 -2.211505 8.977333 4.142489 36 1 0 -2.733956 7.070012 8.957330 37 1 0 -1.029248 6.766999 10.479619 38 1 0 0.623766 5.734157 11.974937 39 1 0 3.197045 4.969454 8.608817 40 1 0 1.518880 5.987211 7.104927 41 1 0 1.958332 8.675359 2.423477 42 1 0 0.459794 10.823371 -0.974721 43 1 0 -1.569053 11.481931 0.371089 44 1 0 -0.941555 11.084401 4.839246 45 1 0 -0.251310 10.109635 6.148737 46 1 0 -0.485280 6.498876 3.638160 47 1 0 -2.260629 6.517193 3.635753 48 1 0 -1.365676 7.427306 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916346 0.000000 3 F 8.710051 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441383 3.879046 5.595333 2.844283 0.000000 6 N 5.931239 5.179514 6.185445 3.081460 1.348543 7 N 7.626785 5.319514 5.638923 4.495722 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375182 9 N 9.342804 12.683418 13.135881 9.004152 10.161696 10 C 7.211644 5.837824 6.159967 4.060487 2.081029 11 C 6.590639 4.012428 5.246347 3.808668 1.344522 12 C 4.083906 3.009984 5.825426 2.419677 1.444825 13 C 4.031217 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874927 2.437447 3.842884 15 C 3.712552 3.806205 5.595034 2.957310 5.049743 16 C 1.734623 4.225017 7.157537 2.930452 4.262398 17 C 1.713046 6.333862 9.519656 4.973065 5.919750 18 C 2.540638 6.346782 8.770158 4.068363 5.337645 19 C 8.183164 11.567599 12.236833 7.970189 9.162870 20 C 3.979676 7.629913 9.467179 4.744726 6.048311 21 C 4.695248 8.721895 10.824726 6.068907 7.046794 22 C 6.069246 9.946379 11.620026 6.954905 7.955397 23 C 6.759228 10.210638 11.198755 6.757107 7.996393 24 C 6.292590 9.301337 9.893018 5.599144 7.132029 25 C 4.977813 7.982402 8.956436 4.461175 6.108928 26 C 5.260876 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670760 29 C 7.835389 3.614981 2.350891 4.945814 5.143073 30 C 6.922487 2.342247 3.607710 4.796000 4.704772 31 C 5.602180 1.352672 4.066159 3.684594 3.674989 32 H 7.998993 6.912941 6.801765 4.784026 3.123134 33 H 6.771944 3.404821 5.057485 4.299528 2.134907 34 H 4.096820 4.775338 5.736814 0.977314 3.240284 35 H 2.843563 2.286117 6.225201 3.355306 4.111166 36 H 2.447720 7.244505 10.599483 6.036816 6.843481 37 H 4.419106 8.734593 11.356635 6.573126 7.301708 38 H 6.765909 10.809655 12.669596 7.977210 8.806500 39 H 7.118193 9.739936 9.729646 5.785976 7.456415 40 H 4.921998 7.361038 7.944965 3.610141 5.607135 41 H 6.555294 4.510767 2.588742 2.249367 3.771510 42 H 8.869088 4.502731 2.595567 5.990168 6.112028 43 H 7.364207 2.554670 4.507669 5.765411 5.434783 44 H 4.146789 2.310692 6.149885 3.359350 2.072127 45 H 3.494265 3.840551 6.765632 2.719230 2.043496 46 H 4.204413 4.648735 5.471392 2.622363 5.176812 47 H 3.462219 4.386494 6.569987 3.940043 5.954572 48 H 4.608842 3.468014 4.877593 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442330 6.430801 0.000000 9 N 9.176392 11.265841 7.627323 0.000000 10 C 1.320824 1.357194 5.736158 9.952892 0.000000 11 C 2.201438 1.321502 5.663103 11.335851 2.085608 12 C 2.431695 3.599830 3.369527 10.035433 3.470162 13 C 3.293628 4.409106 2.965391 10.001755 4.286426 14 C 4.606402 5.891175 2.475585 10.044272 5.723956 15 C 5.734112 6.925399 3.169169 10.357321 6.776802 16 C 4.710967 6.426967 1.304380 8.888125 5.982041 17 C 6.029215 8.036133 2.305425 7.756020 7.344981 18 C 5.241765 7.365721 1.377540 6.858430 6.547683 19 C 8.243826 10.390893 6.482208 1.162478 9.105190 20 C 5.630253 7.867193 2.461140 5.389747 6.854094 21 C 6.547408 8.799018 3.730685 4.829851 7.727810 22 C 7.270558 9.521309 4.875020 3.508336 8.343739 23 C 7.190369 9.401657 5.085704 2.591206 8.170496 24 C 6.363494 8.533057 4.248317 3.508903 7.345134 25 C 5.530858 7.727015 2.867746 4.831009 6.645772 26 C 4.018063 4.363504 4.421554 11.335316 4.647511 27 C 4.390304 4.473175 5.177617 11.501025 4.770018 28 C 5.474331 5.047075 6.526876 12.814197 5.615333 29 C 6.166001 5.501311 7.202011 13.905230 6.287923 30 C 5.907616 5.408151 6.683547 13.778274 6.194955 31 C 4.902421 4.858701 5.358713 12.559589 5.424180 32 H 2.100209 2.150289 6.357008 9.658125 1.081901 33 H 3.230214 2.148926 6.155776 12.279153 3.145715 34 H 3.253736 5.037953 1.905806 8.155856 4.394679 35 H 5.082964 6.123447 3.320573 10.941009 6.138305 36 H 6.899147 8.925816 3.349426 7.712844 8.199212 37 H 6.919573 9.124948 4.072016 5.633693 8.124321 38 H 8.103896 10.335506 5.833611 3.490935 9.145843 39 H 6.619785 8.676903 4.888211 3.492330 7.480832 40 H 5.115411 7.205901 2.520779 5.645356 6.206932 41 H 4.181878 4.544967 4.920269 10.692402 4.576209 42 H 7.113256 6.226652 8.275347 14.906667 7.112536 43 H 6.704501 6.077640 7.445160 14.691760 6.963771 44 H 3.259603 3.955542 4.080057 10.965155 4.116279 45 H 2.520744 4.186081 2.760404 9.208929 3.749354 46 H 5.634844 6.959454 2.985551 9.629289 6.662827 47 H 6.634148 7.914833 3.468624 10.540049 7.738670 48 H 6.076894 6.932248 4.175801 11.318450 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379862 1.552341 0.000000 14 C 4.787472 2.541636 1.563887 0.000000 15 C 5.883202 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965561 2.518997 1.503243 2.479218 17 C 7.206952 4.782679 4.811614 3.912248 4.669273 18 C 6.669424 4.379716 4.263870 3.667461 4.342953 19 C 10.374510 8.959075 8.918727 8.913584 9.256455 20 C 7.386167 5.359537 5.275983 4.929739 5.473937 21 C 8.379365 6.405321 6.522806 6.142204 6.763195 22 C 9.258844 7.483788 7.588390 7.339764 7.878745 23 C 9.256733 7.670924 7.619977 7.537285 7.927643 24 C 8.367873 6.824748 6.587836 6.593387 6.867898 25 C 7.390236 5.626463 5.332686 5.231830 5.558168 26 C 3.299750 2.514497 1.523586 2.534748 2.994844 27 C 3.724053 3.582628 2.532698 3.619726 3.661320 28 C 4.385394 4.722796 3.806959 4.766752 4.653912 29 C 4.687418 5.081946 4.350881 5.121835 5.093097 30 C 4.351609 4.392888 3.848361 4.420315 4.634202 31 C 3.660611 3.108406 2.562015 3.123686 3.613629 32 H 3.130601 4.456956 5.211541 6.628247 7.627539 33 H 1.081162 2.855913 3.585510 4.860580 5.904350 34 H 4.397167 2.661771 1.921872 2.470082 3.062072 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125449 5.740506 5.870899 4.948538 5.668869 37 H 8.625095 6.561771 6.816798 6.309115 7.040331 38 H 10.098504 8.346787 8.551239 8.271029 8.857026 39 H 8.615043 7.279948 6.928060 7.069140 7.210615 40 H 6.837178 5.136408 4.614055 4.607230 4.787246 41 H 4.018582 3.823988 2.724626 3.859937 3.813271 42 H 5.519597 6.129948 5.434746 6.172662 6.057188 43 H 4.996907 5.073693 4.697673 5.095518 5.347373 44 H 2.718987 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068716 4.220177 2.783012 2.168403 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862984 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719455 3.025727 2.501354 3.715883 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428728 2.798542 24 C 5.541136 4.942205 3.762445 2.451167 2.423812 25 C 4.158060 3.762392 2.485251 3.716588 1.401812 26 C 3.860724 6.240622 5.749204 10.281016 6.755767 27 C 4.868256 7.229968 6.544739 10.512124 7.359888 28 C 6.122596 8.522756 7.897413 11.846389 8.739473 29 C 6.573672 8.983920 8.545612 12.897764 9.538755 30 C 5.869174 8.214643 7.958922 12.719562 9.088155 31 C 4.527890 6.852966 6.606897 11.479949 7.760431 32 H 6.768172 7.946684 7.060863 8.904260 7.157155 33 H 5.721261 7.616355 7.214056 11.287740 8.079081 34 H 2.423306 4.170786 3.155573 7.093348 3.768569 35 H 2.118879 4.261864 4.330361 9.796776 5.699572 36 H 3.489531 1.080632 2.215236 6.603770 2.939254 37 H 4.825932 2.737569 2.728297 4.581539 2.162645 38 H 6.862945 5.066138 4.646251 2.673963 3.406732 39 H 6.183339 5.881611 4.632052 2.674489 3.407301 40 H 3.779801 4.033571 2.685854 4.591071 2.151789 41 H 4.885021 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050814 9.622183 13.915196 10.609144 43 H 6.515044 8.776697 8.662093 13.614900 9.866100 44 H 3.376752 5.133177 5.001418 9.872517 6.121797 45 H 2.554182 3.920938 3.532035 8.118884 4.475620 46 H 2.763856 4.791723 4.182508 8.565520 5.078145 47 H 2.689341 4.480404 4.393035 9.430209 5.579036 48 H 3.434343 5.703702 5.399227 10.233799 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029955 9.070141 9.021932 7.912604 6.702607 27 C 8.693254 9.599841 9.351824 8.128887 7.045001 28 C 10.076014 10.982745 10.710327 9.465561 8.406272 29 C 10.839023 11.845404 11.699224 10.509111 9.368471 30 C 10.323037 11.429442 11.446179 10.350736 9.120982 31 C 8.969688 10.100003 10.178246 9.135226 7.873601 32 H 7.940268 8.389076 8.111480 7.339892 6.831514 33 H 9.098681 10.063272 10.119546 9.214593 8.156777 34 H 5.100999 5.995340 5.840103 4.722218 3.528058 35 H 6.800792 8.069976 8.397423 7.540838 6.166309 36 H 2.928295 4.248916 5.272146 5.287060 4.290786 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393704 2.142599 1.084234 41 H 8.244081 9.036014 8.656749 7.381744 6.399184 42 H 11.916311 12.911641 12.736543 11.525852 10.407212 43 H 11.054631 12.213238 12.312931 11.263336 10.000943 44 H 7.088597 8.245692 8.555077 7.776975 6.541129 45 H 5.419239 6.517926 6.812273 6.091314 4.901691 46 H 6.433236 7.420231 7.299536 6.144476 4.914631 47 H 6.774078 7.930429 8.086460 7.124102 5.812649 48 H 7.825990 8.928259 8.927678 7.816086 6.534619 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616943 5.600273 6.417934 7.181046 7.194795 33 H 3.148169 3.671663 4.080265 4.070607 3.593801 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100528 36 H 7.294814 8.306223 9.593912 10.024529 9.210569 37 H 8.335416 9.139955 10.509752 11.159146 10.518704 38 H 10.049552 10.624823 12.009940 12.843222 12.381152 39 H 8.134089 8.165263 9.447536 10.583548 10.567237 40 H 5.881376 6.107156 7.445961 8.457221 8.301749 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321369 3.651463 4.732501 5.438044 5.221055 47 H 4.004023 4.723065 5.635196 5.956288 5.402157 48 H 2.662845 3.187463 3.923783 4.232163 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462096 0.000000 33 H 3.094463 4.161893 0.000000 34 H 4.431156 5.026045 4.972641 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850876 8.751903 8.539356 5.213388 5.205144 37 H 9.141929 8.403427 9.278319 5.631046 6.814875 38 H 11.035647 9.149314 10.906047 7.019972 8.938915 39 H 9.429236 7.386103 9.487721 5.010192 8.078589 40 H 7.113791 6.459535 7.565955 2.740087 5.624290 41 H 3.368894 5.262444 4.235604 3.170677 4.520369 42 H 3.389605 7.960959 4.837581 6.929719 6.060490 43 H 2.135754 7.984196 4.096517 6.552614 4.572660 44 H 2.806492 5.154002 2.676833 3.641806 2.556947 45 H 4.104422 4.599072 3.786381 2.555045 3.024815 46 H 4.246078 7.405855 6.245140 2.639472 3.062180 47 H 4.424374 8.587222 6.821991 3.870944 2.512267 48 H 3.062526 7.870423 5.725300 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707946 2.456664 0.000000 39 H 6.301633 4.959095 4.305496 0.000000 40 H 4.763451 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801641 10.082764 7.316186 5.416201 42 H 11.087533 12.242275 13.914764 11.558767 9.475802 43 H 9.723455 11.167110 13.133722 11.532052 9.223441 44 H 6.023839 7.103622 9.055022 8.290371 6.096589 45 H 4.826078 5.525843 7.338609 6.660677 4.587184 46 H 5.803130 6.868286 8.444918 6.372291 4.036947 47 H 5.371111 6.958247 8.858604 7.544075 5.157590 48 H 6.700436 8.105739 9.917370 8.081567 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986162 4.529483 0.000000 45 H 4.562590 7.194355 6.082833 1.772392 0.000000 46 H 3.490526 6.393207 6.056332 4.762125 4.404012 47 H 4.891515 6.870251 5.982051 4.903849 4.822664 48 H 3.550621 5.129058 4.541988 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592772832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000026 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000017 0.000000593 0.000000238 2 9 0.000000346 0.000001062 0.000000624 3 9 -0.000000296 0.000000463 -0.000000056 4 8 -0.000000086 -0.000000014 -0.000000019 5 7 0.000000617 -0.000000130 0.000000570 6 7 0.000000542 -0.000000500 0.000000077 7 7 0.000001121 -0.000000345 0.000000556 8 7 -0.000000094 -0.000000006 -0.000000113 9 7 -0.000000395 -0.000002070 -0.000001072 10 6 0.000000855 -0.000000664 0.000000384 11 6 0.000000726 -0.000000293 0.000000503 12 6 0.000000468 0.000000278 0.000000391 13 6 -0.000000025 0.000000341 0.000000141 14 6 -0.000000191 0.000000604 0.000000098 15 6 -0.000000557 0.000000827 -0.000000086 16 6 -0.000000234 0.000000408 0.000000114 17 6 -0.000000083 0.000000148 0.000000026 18 6 -0.000000132 -0.000000058 -0.000000259 19 6 -0.000000583 -0.000001598 -0.000001122 20 6 -0.000000209 -0.000000543 -0.000000420 21 6 -0.000000083 -0.000000745 -0.000000258 22 6 -0.000000107 -0.000001163 -0.000000533 23 6 -0.000000254 -0.000001357 -0.000000747 24 6 -0.000000405 -0.000001143 -0.000000621 25 6 -0.000000380 -0.000000726 -0.000000579 26 6 0.000000010 0.000000551 0.000000238 27 6 -0.000000161 0.000000415 0.000000083 28 6 -0.000000192 0.000000665 0.000000094 29 6 -0.000000028 0.000000961 0.000000374 30 6 0.000000118 0.000001128 0.000000573 31 6 0.000000137 0.000000933 0.000000456 32 1 0.000000911 -0.000001028 0.000000254 33 1 0.000000825 0.000000257 0.000000670 34 1 -0.000000103 -0.000000145 -0.000000180 35 1 -0.000000010 0.000000860 0.000000342 36 1 -0.000000060 0.000000142 0.000000021 37 1 0.000000033 -0.000000600 -0.000000184 38 1 -0.000000086 -0.000001266 -0.000000562 39 1 -0.000000598 -0.000001255 -0.000000933 40 1 -0.000000453 -0.000000576 -0.000000573 41 1 -0.000000253 0.000000127 -0.000000125 42 1 -0.000000055 0.000001142 0.000000402 43 1 0.000000258 0.000001401 0.000000716 44 1 0.000000578 0.000000418 0.000000637 45 1 0.000000468 0.000000007 0.000000297 46 1 -0.000000676 0.000000528 -0.000000284 47 1 -0.000000671 0.000000986 -0.000000113 48 1 -0.000000574 0.000000977 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000598 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 0.000000047 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= 6.41D-11 DEPred=-1.88D-11 R=-3.41D+00 Trust test=-3.41D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.64951639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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0.01500 -0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.976304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976626 6.695423 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387067 9.360033 -0.035992 4 8 0 1.081030 8.426381 4.479690 5 7 0 1.111807 11.204128 5.090490 6 7 0 2.122533 10.931639 5.940638 7 7 0 2.691125 12.623236 4.552738 8 7 0 -0.489729 7.380869 6.490461 9 7 0 3.765545 4.212368 11.970361 10 6 0 3.042683 11.807411 5.578804 11 6 0 1.467816 12.209639 4.271989 12 6 0 -0.110348 10.433938 5.116215 13 6 0 -0.055251 9.193685 4.184281 14 6 0 -1.352908 8.342869 4.379062 15 6 0 -1.366169 7.118970 3.456170 16 6 0 -1.476042 7.894213 5.808498 17 6 0 -2.183968 7.277351 8.050533 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980432 4.692430 11.260084 20 6 0 0.122871 6.437171 8.679379 21 6 0 -0.115397 6.360250 10.059250 22 6 0 0.815455 5.786607 10.908682 23 6 0 2.015178 5.282123 10.387267 24 6 0 2.268703 5.360177 9.011578 25 6 0 1.328064 5.933183 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289381 1.978348 28 6 0 1.299982 9.719843 0.665840 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782284 10.869044 0.796881 31 6 0 -0.894952 10.438600 2.108465 32 1 0 4.000110 11.862374 6.079626 33 1 0 0.813087 12.606163 3.508437 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733963 7.069998 8.957327 37 1 0 -1.029296 6.766901 10.479609 38 1 0 0.623725 5.734070 11.974925 39 1 0 3.197096 4.969564 8.608830 40 1 0 1.518925 5.987309 7.104941 41 1 0 1.958320 8.675347 2.423473 42 1 0 0.459784 10.823361 -0.974726 43 1 0 -1.569054 11.481936 0.371088 44 1 0 -0.941546 11.084414 4.839243 45 1 0 -0.251311 10.109644 6.148735 46 1 0 -0.485297 6.498883 3.638158 47 1 0 -2.260645 6.517206 3.635760 48 1 0 -1.365695 7.427317 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595337 2.844276 0.000000 6 N 5.931242 5.179520 6.185470 3.081464 1.348543 7 N 7.626801 5.319526 5.638918 4.495703 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375174 9 N 9.342805 12.683416 13.135874 9.004148 10.161676 10 C 7.211651 5.837834 6.159986 4.060481 2.081029 11 C 6.590659 4.012438 5.246330 3.808647 1.344522 12 C 4.083922 3.009983 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712543 3.806204 5.595028 2.957313 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919760 18 C 2.540639 6.346787 8.770155 4.068363 5.337646 19 C 8.183165 11.567597 12.236827 7.970185 9.162852 20 C 3.979676 7.629916 9.467175 4.744725 6.048306 21 C 4.695247 8.721914 10.824738 6.068923 7.046826 22 C 6.069245 9.946394 11.620035 6.954917 7.955420 23 C 6.759229 10.210639 11.198749 6.757104 7.996378 24 C 6.292592 9.301323 9.892997 5.599124 7.131978 25 C 4.977816 7.982388 8.956415 4.461152 6.108876 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704779 31 C 5.602187 1.352672 4.066159 3.684594 3.674995 32 H 7.998996 6.912951 6.801795 4.784023 3.123134 33 H 6.771971 3.404832 5.057445 4.299500 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734627 11.356660 6.573156 7.301774 38 H 6.765907 10.809679 12.669614 7.977231 8.806543 39 H 7.118196 9.739910 9.729610 5.785941 7.456335 40 H 4.922004 7.361009 7.944927 3.610092 5.607045 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146814 2.310692 6.149883 3.359350 2.072128 45 H 3.494279 3.840547 6.765634 2.719232 2.043495 46 H 4.204404 4.648733 5.471383 2.622365 5.176808 47 H 3.462203 4.386495 6.569981 3.940045 5.954571 48 H 4.608834 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442317 6.430786 0.000000 9 N 9.176364 11.265799 7.627323 0.000000 10 C 1.320824 1.357194 5.736142 9.952849 0.000000 11 C 2.201438 1.321502 5.663092 11.335821 2.085608 12 C 2.431694 3.599831 3.369527 10.035427 3.470162 13 C 3.293633 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169174 10.357329 6.776802 16 C 4.710961 6.426964 1.304380 8.888125 5.982036 17 C 6.029214 8.036142 2.305425 7.756022 7.344982 18 C 5.241757 7.365716 1.377540 6.858431 6.547673 19 C 8.243799 10.390855 6.482208 1.162479 9.105150 20 C 5.630240 7.867179 2.461140 5.389748 6.854076 21 C 6.547434 8.799048 3.730689 4.829850 7.727835 22 C 7.270576 9.521327 4.875023 3.508335 8.343754 23 C 7.190345 9.401626 5.085705 2.591206 8.170463 24 C 6.363429 8.532979 4.248315 3.508902 7.345054 25 C 5.530794 7.726942 2.867742 4.831009 6.645696 26 C 4.018076 4.363503 4.421552 11.335312 4.647521 27 C 4.390324 4.473168 5.177614 11.501020 4.770032 28 C 5.474353 5.047073 6.526874 12.814191 5.615351 29 C 6.166021 5.501317 7.202010 13.905225 6.287943 30 C 5.907632 5.408162 6.683547 13.778270 6.194973 31 C 4.902433 4.858709 5.358713 12.559585 5.424193 32 H 2.100209 2.150289 6.356990 9.658073 1.081901 33 H 3.230214 2.148926 6.155768 12.279127 3.145715 34 H 3.253733 5.037933 1.905804 8.155852 4.394666 35 H 5.082962 6.123450 3.320573 10.941008 6.138306 36 H 6.899148 8.925830 3.349426 7.712848 8.199216 37 H 6.919633 9.125020 4.072025 5.633691 8.124385 38 H 8.103936 10.335551 5.833616 3.490935 9.145884 39 H 6.619688 8.676785 4.888206 3.492330 7.480712 40 H 5.115305 7.205784 2.520771 5.645355 6.206812 41 H 4.181898 4.544954 4.920265 10.692396 4.576220 42 H 7.113278 6.226659 8.275345 14.906662 7.112558 43 H 6.704516 6.077654 7.445160 14.691756 6.963789 44 H 3.259600 3.955547 4.080062 10.965152 4.116279 45 H 2.520738 4.186082 2.760404 9.208926 3.749351 46 H 5.634849 6.959440 2.985557 9.629300 6.662824 47 H 6.634149 7.914827 3.468628 10.540058 7.738668 48 H 6.076902 6.932243 4.175805 11.318459 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669424 4.379723 4.263872 3.667461 4.342953 19 C 10.374483 8.959071 8.918724 8.913584 9.256463 20 C 7.386160 5.359541 5.275984 4.929740 5.473939 21 C 8.379398 6.405353 6.522824 6.142210 6.763191 22 C 9.258867 7.483814 7.588404 7.339769 7.878744 23 C 9.256712 7.670922 7.619975 7.537287 7.927649 24 C 8.367811 6.824719 6.587818 6.593385 6.867912 25 C 7.390176 5.626432 5.332666 5.231826 5.558182 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724036 3.582629 2.532698 3.619724 3.661316 28 C 4.385380 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420316 4.634198 31 C 3.660612 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860575 5.904335 34 H 4.397148 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870903 4.948537 5.668861 37 H 8.625167 6.561830 6.816831 6.309126 7.040322 38 H 10.098550 8.346827 8.551261 8.271036 8.857020 39 H 8.614946 7.279899 6.928029 7.069134 7.210634 40 H 6.837077 5.136348 4.614014 4.607223 4.787270 41 H 4.018560 3.823989 2.724626 3.859935 3.813266 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718995 1.091202 2.188458 2.810169 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281012 6.755767 27 C 4.868255 7.229968 6.544738 10.512119 7.359886 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719559 9.088156 31 C 4.527892 6.852971 6.606900 11.479947 7.760432 32 H 6.768164 7.946680 7.060848 8.904211 7.157131 33 H 5.721264 7.616377 7.214061 11.287718 8.079078 34 H 2.423306 4.170788 3.155573 7.093345 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609144 43 H 6.515046 8.776703 8.662096 13.614897 9.866102 44 H 3.376762 5.133198 5.001431 9.872515 6.121806 45 H 2.554185 3.920954 3.532044 8.118882 4.475626 46 H 2.763856 4.791716 4.182509 8.565530 5.078149 47 H 2.689339 4.480393 4.393032 9.430218 5.579037 48 H 3.434342 5.703696 5.399227 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070154 9.021930 7.912586 6.702588 27 C 8.693268 9.599852 9.351820 8.128867 7.044980 28 C 10.076027 10.982756 10.710323 9.465541 8.406252 29 C 10.839038 11.845416 11.699221 10.509093 9.368453 30 C 10.323053 11.429455 11.446177 10.350719 9.120965 31 C 8.969706 10.100017 10.178244 9.135210 7.873584 32 H 7.940288 8.389085 8.111438 7.339801 6.831430 33 H 9.098718 10.063298 10.119530 9.214537 8.156724 34 H 5.101014 5.995351 5.840101 4.722200 3.528035 35 H 6.800797 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244093 9.036024 8.656744 7.381723 6.399161 42 H 11.916326 12.911653 12.736540 11.525834 10.407194 43 H 11.054649 12.213252 12.312930 11.263320 10.000927 44 H 7.088633 8.245720 8.555078 7.776951 6.541105 45 H 5.419276 6.517955 6.812274 6.091287 4.901661 46 H 6.433232 7.420230 7.299545 6.144495 4.914649 47 H 6.774065 7.930420 8.086467 7.124123 5.812671 48 H 7.825988 8.928259 8.927685 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600293 6.417960 7.181072 7.194817 33 H 3.148146 3.671627 4.080229 4.070582 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294817 8.306223 9.593912 10.024531 9.210574 37 H 8.335447 9.139983 10.509780 11.159176 10.518736 38 H 10.049573 10.624843 12.009959 12.843242 12.381174 39 H 8.134058 8.165229 9.447502 10.583515 10.567207 40 H 5.881338 6.107116 7.445923 8.457187 8.301717 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662842 3.187461 3.923779 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026034 4.972619 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850881 8.751901 8.539384 5.213390 5.205143 37 H 9.141961 8.403488 9.278394 5.631073 6.814887 38 H 11.035670 9.149352 10.906096 7.019990 8.938922 39 H 9.429207 7.385968 9.487631 5.010161 8.078581 40 H 7.113758 6.459407 7.565862 2.740038 5.624281 41 H 3.368894 5.262462 4.235565 3.170676 4.520368 42 H 3.389605 7.960988 4.837556 6.929719 6.060492 43 H 2.135754 7.984217 4.096515 6.552614 4.572663 44 H 2.806491 5.154002 2.676845 3.641807 2.556951 45 H 4.104420 4.599067 3.786387 2.555047 3.024809 46 H 4.246074 7.405854 6.245117 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801667 10.082782 7.316149 5.416157 42 H 11.087535 12.242304 13.914784 11.558735 9.475769 43 H 9.723461 11.167143 13.133745 11.532023 9.223411 44 H 6.023862 7.103685 9.055066 8.290328 6.096538 45 H 4.826095 5.525908 7.338653 6.660630 4.587124 46 H 5.803123 6.868276 8.444913 6.372316 4.036979 47 H 5.371097 6.958221 8.858587 7.544107 5.157631 48 H 6.700428 8.105734 9.917367 8.081584 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529481 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762128 4.404014 47 H 4.891511 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595927806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000026 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3281 3019. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2856 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000069 0.000000620 0.000000190 2 9 0.000000297 0.000001070 0.000000657 3 9 -0.000000352 0.000000503 -0.000000043 4 8 -0.000000182 0.000000003 -0.000000148 5 7 0.000000748 -0.000000084 0.000000275 6 7 0.000000689 -0.000000541 0.000000396 7 7 0.000000748 -0.000000422 0.000000367 8 7 -0.000000309 0.000000039 -0.000000089 9 7 -0.000000476 -0.000002032 -0.000001143 10 6 0.000000802 -0.000000847 0.000000387 11 6 0.000000811 0.000000078 0.000000636 12 6 0.000000458 0.000000084 0.000000392 13 6 0.000000136 0.000000336 0.000000182 14 6 -0.000000109 0.000000626 0.000000154 15 6 -0.000000532 0.000000752 -0.000000096 16 6 -0.000000007 0.000000368 0.000000028 17 6 -0.000000006 0.000000162 0.000000029 18 6 -0.000000130 -0.000000170 -0.000000124 19 6 -0.000000302 -0.000001778 -0.000000871 20 6 -0.000000221 -0.000000512 -0.000000316 21 6 -0.000000077 -0.000000719 -0.000000420 22 6 -0.000000153 -0.000001083 -0.000000566 23 6 -0.000000399 -0.000001281 -0.000000754 24 6 -0.000000497 -0.000001119 -0.000000846 25 6 -0.000000378 -0.000000769 -0.000000532 26 6 0.000000032 0.000000563 0.000000217 27 6 -0.000000147 0.000000426 0.000000044 28 6 -0.000000137 0.000000587 0.000000153 29 6 -0.000000031 0.000001005 0.000000337 30 6 0.000000135 0.000001130 0.000000514 31 6 0.000000167 0.000000900 0.000000484 32 1 0.000000913 -0.000001020 0.000000251 33 1 0.000000871 0.000000213 0.000000733 34 1 -0.000000188 -0.000000087 -0.000000139 35 1 -0.000000021 0.000000896 0.000000319 36 1 -0.000000005 0.000000121 0.000000059 37 1 0.000000045 -0.000000547 -0.000000188 38 1 -0.000000051 -0.000001256 -0.000000529 39 1 -0.000000581 -0.000001305 -0.000000911 40 1 -0.000000493 -0.000000605 -0.000000580 41 1 -0.000000267 0.000000164 -0.000000139 42 1 -0.000000045 0.000001136 0.000000406 43 1 0.000000237 0.000001404 0.000000727 44 1 0.000000585 0.000000443 0.000000549 45 1 0.000000457 0.000000040 0.000000377 46 1 -0.000000699 0.000000549 -0.000000293 47 1 -0.000000694 0.000000974 -0.000000111 48 1 -0.000000571 0.000000984 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000598 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 0.000000036 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -6.91D-11 DEPred=-1.98D-11 R= 3.50D+00 Trust test= 3.50D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.15761664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 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D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000021 0.000004 NO Predicted change in Energy=-8.289856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976631 6.695423 2 9 0 -1.994689 10.815157 2.800201 3 9 0 2.387076 9.360045 -0.035989 4 8 0 1.081034 8.426380 4.479690 5 7 0 1.111800 11.204133 5.090490 6 7 0 2.122535 10.931644 5.940627 7 7 0 2.691101 12.623261 4.552740 8 7 0 -0.489727 7.380863 6.490459 9 7 0 3.765535 4.212350 11.970361 10 6 0 3.042675 11.807427 5.578794 11 6 0 1.467793 12.209657 4.271997 12 6 0 -0.110350 10.433935 5.116217 13 6 0 -0.055248 9.193683 4.184281 14 6 0 -1.352903 8.342863 4.379060 15 6 0 -1.366159 7.118963 3.456169 16 6 0 -1.476038 7.894209 5.808496 17 6 0 -2.183963 7.277357 8.050534 18 6 0 -0.864695 7.031786 7.769193 19 6 0 2.980424 4.692416 11.260084 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115382 6.360281 10.059254 22 6 0 0.815468 5.786634 10.908686 23 6 0 2.015173 5.282114 10.387267 24 6 0 2.268684 5.360135 9.011574 25 6 0 1.328048 5.933146 8.170866 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185423 9.289386 1.978350 28 6 0 1.299989 9.719850 0.665842 29 6 0 0.336209 10.505669 0.054437 30 6 0 -0.782281 10.869043 0.796882 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000105 11.862392 6.079609 33 1 0 0.813055 12.606183 3.508455 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977338 4.142492 36 1 0 -2.733958 7.070007 8.957329 37 1 0 -1.029266 6.766963 10.479615 38 1 0 0.623750 5.734123 11.974933 39 1 0 3.197063 4.969494 8.608823 40 1 0 1.518897 5.987247 7.104933 41 1 0 1.958328 8.675355 2.423475 42 1 0 0.459789 10.823367 -0.974723 43 1 0 -1.569054 11.481933 0.371089 44 1 0 -0.941551 11.084405 4.839245 45 1 0 -0.251310 10.109639 6.148737 46 1 0 -0.485285 6.498879 3.638159 47 1 0 -2.260634 6.517197 3.635756 48 1 0 -1.365682 7.427310 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441388 3.879047 5.595335 2.844281 0.000000 6 N 5.931241 5.179516 6.185454 3.081462 1.348543 7 N 7.626791 5.319517 5.638922 4.495716 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375179 9 N 9.342805 12.683418 13.135880 9.004152 10.161691 10 C 7.211647 5.837827 6.159974 4.060486 2.081029 11 C 6.590646 4.012431 5.246342 3.808661 1.344522 12 C 4.083912 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333865 9.519655 4.973066 5.919754 18 C 2.540638 6.346784 8.770157 4.068364 5.337646 19 C 8.183164 11.567598 12.236833 7.970189 9.162865 20 C 3.979676 7.629914 9.467178 4.744726 6.048310 21 C 4.695248 8.721902 10.824731 6.068914 7.046808 22 C 6.069246 9.946384 11.620031 6.954910 7.955408 23 C 6.759228 10.210639 11.198754 6.757107 7.996390 24 C 6.292591 9.301332 9.893012 5.599138 7.132012 25 C 4.977814 7.982397 8.956430 4.461167 6.108911 26 C 5.260878 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704774 31 C 5.602182 1.352672 4.066159 3.684594 3.674991 32 H 7.998995 6.912943 6.801775 4.784025 3.123134 33 H 6.771953 3.404824 5.057473 4.299519 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036817 6.843486 37 H 4.419105 8.734605 11.356645 6.573137 7.301734 38 H 6.765908 10.809664 12.669604 7.977219 8.806518 39 H 7.118194 9.739927 9.729635 5.785964 7.456388 40 H 4.922000 7.361027 7.944952 3.610124 5.607104 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112030 43 H 7.364209 2.554670 4.507669 5.765411 5.434786 44 H 4.146797 2.310692 6.149885 3.359350 2.072127 45 H 3.494270 3.840550 6.765633 2.719231 2.043495 46 H 4.204409 4.648735 5.471389 2.622364 5.176811 47 H 3.462213 4.386495 6.569985 3.940044 5.954572 48 H 4.608839 3.468013 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430797 0.000000 9 N 9.176385 11.265830 7.627323 0.000000 10 C 1.320824 1.357194 5.736153 9.952881 0.000000 11 C 2.201438 1.321502 5.663100 11.335844 2.085608 12 C 2.431695 3.599830 3.369527 10.035432 3.470162 13 C 3.293629 4.409104 2.965391 10.001755 4.286426 14 C 4.606402 5.891174 2.475585 10.044272 5.723955 15 C 5.734113 6.925397 3.169171 10.357324 6.776802 16 C 4.710965 6.426966 1.304380 8.888125 5.982040 17 C 6.029216 8.036137 2.305425 7.756020 7.344983 18 C 5.241764 7.365721 1.377540 6.858430 6.547681 19 C 8.243819 10.390883 6.482208 1.162479 9.105180 20 C 5.630251 7.867190 2.461140 5.389747 6.854090 21 C 6.547421 8.799031 3.730686 4.829851 7.727822 22 C 7.270568 9.521318 4.875021 3.508336 8.343748 23 C 7.190363 9.401650 5.085704 2.591206 8.170488 24 C 6.363473 8.533032 4.248316 3.508902 7.345108 25 C 5.530837 7.726991 2.867744 4.831009 6.645747 26 C 4.018067 4.363504 4.421553 11.335316 4.647514 27 C 4.390311 4.473173 5.177617 11.501025 4.770023 28 C 5.474338 5.047074 6.526875 12.814196 5.615339 29 C 6.166008 5.501313 7.202011 13.905230 6.287930 30 C 5.907621 5.408154 6.683547 13.778274 6.194961 31 C 4.902425 4.858703 5.358713 12.559588 5.424183 32 H 2.100209 2.150289 6.357003 9.658112 1.081901 33 H 3.230214 2.148926 6.155774 12.279146 3.145715 34 H 3.253735 5.037947 1.905805 8.155855 4.394675 35 H 5.082963 6.123448 3.320573 10.941009 6.138305 36 H 6.899149 8.925822 3.349426 7.712845 8.199215 37 H 6.919598 9.124977 4.072020 5.633692 8.124348 38 H 8.103914 10.335526 5.833613 3.490935 9.145862 39 H 6.619752 8.676863 4.888209 3.492330 7.480791 40 H 5.115373 7.205861 2.520776 5.645355 6.206891 41 H 4.181885 4.544963 4.920268 10.692402 4.576213 42 H 7.113263 6.226654 8.275346 14.906667 7.112543 43 H 6.704506 6.077644 7.445160 14.691759 6.963777 44 H 3.259602 3.955543 4.080058 10.965155 4.116279 45 H 2.520742 4.186082 2.760404 9.208929 3.749353 46 H 5.634846 6.959450 2.985554 9.629293 6.662826 47 H 6.634149 7.914831 3.468625 10.540051 7.738669 48 H 6.076897 6.932246 4.175802 11.318453 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206958 4.782685 4.811615 3.912248 4.669270 18 C 6.669425 4.379719 4.263871 3.667461 4.342953 19 C 10.374503 8.959075 8.918727 8.913584 9.256458 20 C 7.386166 5.359539 5.275984 4.929739 5.473937 21 C 8.379379 6.405333 6.522813 6.142206 6.763193 22 C 9.258855 7.483798 7.588395 7.339766 7.878744 23 C 9.256728 7.670924 7.619977 7.537286 7.927645 24 C 8.367853 6.824738 6.587830 6.593387 6.867903 25 C 7.390216 5.626453 5.332679 5.231828 5.558173 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724048 3.582629 2.532698 3.619725 3.661319 28 C 4.385390 4.722796 3.806959 4.766751 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420315 4.634201 31 C 3.660611 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585505 4.860578 5.904345 34 H 4.397161 2.661771 1.921872 2.470082 3.062073 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125457 5.740512 5.870901 4.948538 5.668866 37 H 8.625123 6.561793 6.816811 6.309119 7.040327 38 H 10.098523 8.346803 8.551248 8.271032 8.857023 39 H 8.615010 7.279931 6.928049 7.069138 7.210621 40 H 6.837143 5.136387 4.614040 4.607228 4.787255 41 H 4.018575 3.823988 2.724626 3.859937 3.813269 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996909 5.073693 4.697673 5.095518 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068711 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715883 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281016 6.755768 27 C 4.868256 7.229968 6.544739 10.512124 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214644 7.958922 12.719562 9.088156 31 C 4.527891 6.852968 6.606898 11.479949 7.760431 32 H 6.768170 7.946685 7.060859 8.904247 7.157150 33 H 5.721261 7.616363 7.214058 11.287734 8.079081 34 H 2.423306 4.170787 3.155574 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737566 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674489 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050815 9.622183 13.915195 10.609145 43 H 6.515045 8.776699 8.662094 13.614900 9.866101 44 H 3.376755 5.133184 5.001422 9.872517 6.121800 45 H 2.554183 3.920944 3.532039 8.118884 4.475623 46 H 2.763856 4.791720 4.182508 8.565523 5.078146 47 H 2.689340 4.480400 4.393033 9.430211 5.579036 48 H 3.434342 5.703699 5.399226 10.233802 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029961 9.070146 9.021932 7.912598 6.702601 27 C 8.693260 9.599846 9.351824 8.128881 7.044994 28 C 10.076020 10.982750 10.710327 9.465555 8.406265 29 C 10.839029 11.845409 11.699224 10.509105 9.368465 30 C 10.323043 11.429447 11.446179 10.350730 9.120976 31 C 8.969695 10.100008 10.178246 9.135221 7.873595 32 H 7.940279 8.389084 8.111469 7.339863 6.831486 33 H 9.098695 10.063283 10.119542 9.214575 8.156759 34 H 5.101005 5.995345 5.840103 4.722212 3.528050 35 H 6.800794 8.069978 8.397423 7.540837 6.166307 36 H 2.928291 4.248914 5.272147 5.287063 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244087 9.036019 8.656749 7.381738 6.399177 42 H 11.916317 12.911646 12.736543 11.525846 10.407206 43 H 11.054638 12.213244 12.312931 11.263331 10.000938 44 H 7.088611 8.245703 8.555078 7.776967 6.541120 45 H 5.419253 6.517937 6.812274 6.091305 4.901681 46 H 6.433234 7.420230 7.299539 6.144483 4.914637 47 H 6.774072 7.930425 8.086461 7.124109 5.812656 48 H 7.825989 8.928259 8.927681 7.816091 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600279 6.417943 7.181054 7.194802 33 H 3.148161 3.671652 4.080253 4.070599 3.593797 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024530 9.210570 37 H 8.335428 9.139966 10.509763 11.159157 10.518716 38 H 10.049561 10.624832 12.009948 12.843230 12.381161 39 H 8.134079 8.165252 9.447525 10.583537 10.567227 40 H 5.881363 6.107142 7.445948 8.457209 8.301738 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732498 5.438041 5.221053 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026042 4.972634 0.000000 35 H 2.829463 7.117590 4.766392 3.474561 0.000000 36 H 7.850878 8.751905 8.539366 5.213389 5.205144 37 H 9.141941 8.403454 9.278347 5.631056 6.814879 38 H 11.035656 9.149333 10.906067 7.019980 8.938918 39 H 9.429226 7.386058 9.487691 5.010181 8.078586 40 H 7.113779 6.459490 7.565923 2.740070 5.624287 41 H 3.368894 5.262450 4.235592 3.170677 4.520368 42 H 3.389605 7.960968 4.837573 6.929719 6.060490 43 H 2.135754 7.984202 4.096516 6.552613 4.572660 44 H 2.806492 5.154002 2.676836 3.641806 2.556948 45 H 4.104421 4.599071 3.786383 2.555045 3.024813 46 H 4.246077 7.405855 6.245132 2.639474 3.062180 47 H 4.424374 8.587222 6.821987 3.870945 2.512267 48 H 3.062525 7.870426 5.725295 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305464 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763456 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801652 10.082772 7.316174 5.416186 42 H 11.087534 12.242286 13.914772 11.558757 9.475791 43 H 9.723457 11.167122 13.133731 11.532042 9.223430 44 H 6.023847 7.103646 9.055039 8.290356 6.096570 45 H 4.826085 5.525867 7.338626 6.660660 4.587162 46 H 5.803127 6.868282 8.444916 6.372300 4.036958 47 H 5.371105 6.958236 8.858597 7.544086 5.157605 48 H 6.700433 8.105736 9.917368 8.081573 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562592 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393204 6.056330 4.762126 4.404013 47 H 4.891514 6.870249 5.982051 4.903851 4.822664 48 H 3.550620 5.129056 4.541986 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593256188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000015 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 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000029 0.000000580 0.000000254 2 9 0.000000317 0.000001071 0.000000639 3 9 -0.000000313 0.000000473 -0.000000048 4 8 -0.000000065 -0.000000022 -0.000000066 5 7 0.000000492 -0.000000209 0.000000504 6 7 0.000000654 -0.000000506 0.000000183 7 7 0.000001099 -0.000000459 0.000000655 8 7 -0.000000105 0.000000014 -0.000000196 9 7 -0.000000439 -0.000002042 -0.000001112 10 6 0.000000864 -0.000000566 0.000000262 11 6 0.000000860 -0.000000142 0.000000525 12 6 0.000000423 0.000000223 0.000000389 13 6 -0.000000028 0.000000327 0.000000145 14 6 -0.000000184 0.000000625 0.000000122 15 6 -0.000000553 0.000000818 -0.000000079 16 6 -0.000000185 0.000000401 0.000000071 17 6 -0.000000129 0.000000160 0.000000020 18 6 -0.000000179 -0.000000076 -0.000000153 19 6 -0.000000444 -0.000001688 -0.000000997 20 6 -0.000000196 -0.000000553 -0.000000370 21 6 -0.000000119 -0.000000725 -0.000000301 22 6 -0.000000159 -0.000001134 -0.000000533 23 6 -0.000000283 -0.000001345 -0.000000740 24 6 -0.000000408 -0.000001137 -0.000000709 25 6 -0.000000388 -0.000000719 -0.000000602 26 6 0.000000003 0.000000562 0.000000244 27 6 -0.000000144 0.000000414 0.000000058 28 6 -0.000000190 0.000000659 0.000000102 29 6 -0.000000027 0.000000966 0.000000380 30 6 0.000000141 0.000001123 0.000000540 31 6 0.000000148 0.000000928 0.000000452 32 1 0.000000862 -0.000001041 0.000000235 33 1 0.000000791 0.000000252 0.000000652 34 1 -0.000000119 -0.000000146 -0.000000151 35 1 -0.000000009 0.000000865 0.000000338 36 1 -0.000000027 0.000000143 0.000000010 37 1 0.000000054 -0.000000589 -0.000000188 38 1 -0.000000076 -0.000001260 -0.000000536 39 1 -0.000000580 -0.000001276 -0.000000934 40 1 -0.000000465 -0.000000583 -0.000000579 41 1 -0.000000246 0.000000129 -0.000000123 42 1 -0.000000054 0.000001138 0.000000410 43 1 0.000000252 0.000001401 0.000000723 44 1 0.000000576 0.000000434 0.000000612 45 1 0.000000470 0.000000009 0.000000331 46 1 -0.000000675 0.000000528 -0.000000285 47 1 -0.000000672 0.000000989 -0.000000112 48 1 -0.000000573 0.000000981 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000032 Search for a local minimum. Step number 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= 1.32D-11 DEPred=-8.29D-12 R=-1.59D+00 Trust test=-1.59D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.74436257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.974011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976627 6.695423 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387067 9.360034 -0.035992 4 8 0 1.081030 8.426380 4.479689 5 7 0 1.111807 11.204129 5.090490 6 7 0 2.122534 10.931640 5.940637 7 7 0 2.691122 12.623239 4.552738 8 7 0 -0.489729 7.380869 6.490461 9 7 0 3.765544 4.212366 11.970361 10 6 0 3.042683 11.807412 5.578802 11 6 0 1.467814 12.209641 4.271989 12 6 0 -0.110348 10.433938 5.116216 13 6 0 -0.055251 9.193685 4.184281 14 6 0 -1.352907 8.342869 4.379062 15 6 0 -1.366169 7.118969 3.456170 16 6 0 -1.476041 7.894213 5.808498 17 6 0 -2.183967 7.277351 8.050533 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980431 4.692429 11.260084 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115396 6.360252 10.059250 22 6 0 0.815456 5.786608 10.908682 23 6 0 2.015177 5.282123 10.387267 24 6 0 2.268701 5.360174 9.011578 25 6 0 1.328063 5.933181 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289381 1.978348 28 6 0 1.299983 9.719844 0.665840 29 6 0 0.336204 10.505666 0.054435 30 6 0 -0.782283 10.869044 0.796881 31 6 0 -0.894952 10.438599 2.108466 32 1 0 4.000110 11.862375 6.079623 33 1 0 0.813083 12.606165 3.508439 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977345 4.142497 36 1 0 -2.733963 7.069999 8.957327 37 1 0 -1.029294 6.766905 10.479609 38 1 0 0.623726 5.734073 11.974925 39 1 0 3.197093 4.969559 8.608830 40 1 0 1.518923 5.987305 7.104941 41 1 0 1.958320 8.675348 2.423473 42 1 0 0.459785 10.823362 -0.974726 43 1 0 -1.569054 11.481936 0.371088 44 1 0 -0.941546 11.084413 4.839243 45 1 0 -0.251311 10.109643 6.148735 46 1 0 -0.485296 6.498883 3.638158 47 1 0 -2.260644 6.517205 3.635759 48 1 0 -1.365694 7.427317 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595337 2.844277 0.000000 6 N 5.931243 5.179520 6.185468 3.081464 1.348543 7 N 7.626800 5.319525 5.638918 4.495704 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375174 9 N 9.342805 12.683416 13.135875 9.004149 10.161677 10 C 7.211651 5.837833 6.159985 4.060482 2.081029 11 C 6.590658 4.012437 5.246331 3.808649 1.344522 12 C 4.083922 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712543 3.806204 5.595029 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919760 18 C 2.540639 6.346787 8.770156 4.068364 5.337646 19 C 8.183165 11.567597 12.236827 7.970186 9.162853 20 C 3.979676 7.629916 9.467176 4.744726 6.048307 21 C 4.695247 8.721913 10.824737 6.068923 7.046825 22 C 6.069245 9.946393 11.620035 6.954917 7.955420 23 C 6.759229 10.210639 11.198750 6.757105 7.996379 24 C 6.292592 9.301323 9.892998 5.599125 7.131981 25 C 4.977816 7.982388 8.956417 4.461153 6.108879 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143079 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998996 6.912950 6.801792 4.784024 3.123134 33 H 6.771970 3.404831 5.057448 4.299503 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447719 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734626 11.356659 6.573155 7.301772 38 H 6.765907 10.809678 12.669613 7.977231 8.806542 39 H 7.118196 9.739911 9.729612 5.785943 7.456339 40 H 4.922003 7.361010 7.944929 3.610094 5.607050 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364214 2.554670 4.507669 5.765411 5.434790 44 H 4.146813 2.310692 6.149883 3.359350 2.072128 45 H 3.494279 3.840548 6.765634 2.719232 2.043495 46 H 4.204404 4.648733 5.471383 2.622365 5.176809 47 H 3.462204 4.386495 6.569982 3.940045 5.954571 48 H 4.608834 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430787 0.000000 9 N 9.176366 11.265802 7.627323 0.000000 10 C 1.320824 1.357194 5.736143 9.952853 0.000000 11 C 2.201438 1.321502 5.663093 11.335824 2.085608 12 C 2.431695 3.599831 3.369527 10.035427 3.470162 13 C 3.293632 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169173 10.357329 6.776802 16 C 4.710962 6.426965 1.304380 8.888125 5.982036 17 C 6.029215 8.036142 2.305425 7.756022 7.344983 18 C 5.241758 7.365717 1.377540 6.858431 6.547675 19 C 8.243801 10.390858 6.482208 1.162479 9.105154 20 C 5.630241 7.867180 2.461140 5.389748 6.854077 21 C 6.547434 8.799047 3.730689 4.829850 7.727835 22 C 7.270576 9.521327 4.875023 3.508335 8.343754 23 C 7.190347 9.401629 5.085705 2.591206 8.170466 24 C 6.363433 8.532984 4.248315 3.508903 7.345058 25 C 5.530797 7.726946 2.867742 4.831009 6.645700 26 C 4.018075 4.363503 4.421553 11.335312 4.647520 27 C 4.390323 4.473169 5.177615 11.501020 4.770031 28 C 5.474351 5.047073 6.526874 12.814192 5.615349 29 C 6.166020 5.501316 7.202010 13.905225 6.287941 30 C 5.907631 5.408161 6.683547 13.778270 6.194971 31 C 4.902432 4.858708 5.358713 12.559585 5.424191 32 H 2.100209 2.150289 6.356991 9.658077 1.081901 33 H 3.230214 2.148926 6.155769 12.279129 3.145715 34 H 3.253733 5.037935 1.905804 8.155853 4.394667 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899149 8.925830 3.349426 7.712848 8.199217 37 H 6.919632 9.125018 4.072025 5.633691 8.124384 38 H 8.103935 10.335550 5.833616 3.490935 9.145884 39 H 6.619693 8.676791 4.888206 3.492330 7.480718 40 H 5.115310 7.205790 2.520771 5.645355 6.206818 41 H 4.181897 4.544954 4.920265 10.692396 4.576219 42 H 7.113276 6.226658 8.275345 14.906662 7.112556 43 H 6.704514 6.077653 7.445160 14.691756 6.963788 44 H 3.259600 3.955547 4.080061 10.965153 4.116279 45 H 2.520738 4.186082 2.760404 9.208926 3.749352 46 H 5.634849 6.959442 2.985557 9.629300 6.662824 47 H 6.634150 7.914827 3.468628 10.540057 7.738668 48 H 6.076901 6.932243 4.175804 11.318458 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206967 4.782693 4.811618 3.912248 4.669266 18 C 6.669425 4.379723 4.263872 3.667461 4.342953 19 C 10.374486 8.959071 8.918724 8.913584 9.256462 20 C 7.386161 5.359541 5.275984 4.929740 5.473939 21 C 8.379397 6.405352 6.522823 6.142210 6.763191 22 C 9.258866 7.483813 7.588403 7.339768 7.878744 23 C 9.256713 7.670922 7.619975 7.537287 7.927649 24 C 8.367815 6.824720 6.587819 6.593385 6.867911 25 C 7.390180 5.626434 5.332667 5.231826 5.558181 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724038 3.582629 2.532698 3.619725 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420316 4.634199 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585497 4.860576 5.904336 34 H 4.397150 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125468 5.740521 5.870903 4.948537 5.668861 37 H 8.625165 6.561828 6.816830 6.309125 7.040322 38 H 10.098549 8.346825 8.551261 8.271036 8.857021 39 H 8.614951 7.279901 6.928031 7.069134 7.210633 40 H 6.837082 5.136350 4.614016 4.607223 4.787269 41 H 4.018562 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068702 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281013 6.755767 27 C 4.868255 7.229968 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846384 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719559 9.088156 31 C 4.527892 6.852971 6.606900 11.479947 7.760432 32 H 6.768165 7.946681 7.060850 8.904215 7.157134 33 H 5.721263 7.616376 7.214061 11.287719 8.079079 34 H 2.423306 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737561 2.728298 4.581537 2.162646 38 H 6.862948 5.066134 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264779 9.746489 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609144 43 H 6.515046 8.776703 8.662096 13.614897 9.866102 44 H 3.376761 5.133197 5.001430 9.872515 6.121805 45 H 2.554185 3.920953 3.532044 8.118882 4.475626 46 H 2.763856 4.791717 4.182509 8.565529 5.078148 47 H 2.689339 4.480393 4.393032 9.430217 5.579037 48 H 3.434342 5.703696 5.399227 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070153 9.021930 7.912587 6.702589 27 C 8.693267 9.599852 9.351821 8.128868 7.044981 28 C 10.076027 10.982756 10.710323 9.465542 8.406253 29 C 10.839037 11.845415 11.699221 10.509093 9.368454 30 C 10.323053 11.429454 11.446177 10.350720 9.120966 31 C 8.969705 10.100016 10.178245 9.135211 7.873585 32 H 7.940289 8.389087 8.111441 7.339807 6.831435 33 H 9.098716 10.063298 10.119531 9.214540 8.156727 34 H 5.101013 5.995351 5.840101 4.722201 3.528036 35 H 6.800797 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244093 9.036024 8.656745 7.381724 6.399162 42 H 11.916325 12.911652 12.736540 11.525835 10.407195 43 H 11.054648 12.213252 12.312930 11.263321 10.000928 44 H 7.088632 8.245719 8.555078 7.776952 6.541105 45 H 5.419274 6.517953 6.812274 6.091288 4.901662 46 H 6.433232 7.420230 7.299545 6.144494 4.914649 47 H 6.774065 7.930420 8.086466 7.124122 5.812670 48 H 7.825989 8.928259 8.927685 7.816098 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600291 6.417958 7.181070 7.194815 33 H 3.148148 3.671630 4.080231 4.070584 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294817 8.306223 9.593913 10.024531 9.210574 37 H 8.335446 9.139982 10.509779 11.159174 10.518734 38 H 10.049573 10.624842 12.009959 12.843242 12.381173 39 H 8.134059 8.165231 9.447504 10.583517 10.567208 40 H 5.881340 6.107118 7.445925 8.457188 8.301719 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732493 5.438037 5.221050 47 H 4.004021 4.723062 5.635191 5.956285 5.402155 48 H 2.662843 3.187461 3.923779 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026035 4.972621 0.000000 35 H 2.829465 7.117590 4.766395 3.474561 0.000000 36 H 7.850881 8.751902 8.539383 5.213390 5.205143 37 H 9.141960 8.403487 9.278390 5.631072 6.814886 38 H 11.035669 9.149352 10.906095 7.019990 8.938922 39 H 9.429208 7.385976 9.487636 5.010163 8.078581 40 H 7.113760 6.459413 7.565867 2.740040 5.624281 41 H 3.368894 5.262460 4.235569 3.170676 4.520368 42 H 3.389605 7.960986 4.837558 6.929719 6.060491 43 H 2.135754 7.984215 4.096515 6.552614 4.572663 44 H 2.806491 5.154002 2.676844 3.641807 2.556951 45 H 4.104420 4.599068 3.786386 2.555047 3.024810 46 H 4.246074 7.405854 6.245119 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725284 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707938 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763465 4.299950 4.958050 2.472599 0.000000 41 H 8.202799 8.801666 10.082782 7.316151 5.416160 42 H 11.087535 12.242303 13.914784 11.558737 9.475770 43 H 9.723461 11.167141 13.133745 11.532025 9.223412 44 H 6.023861 7.103683 9.055064 8.290329 6.096540 45 H 4.826094 5.525905 7.338651 6.660632 4.587126 46 H 5.803123 6.868277 8.444913 6.372315 4.036977 47 H 5.371098 6.958222 8.858588 7.544106 5.157629 48 H 6.700428 8.105734 9.917367 8.081583 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529481 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490519 6.393199 6.056326 4.762127 4.404014 47 H 4.891511 6.870247 5.982050 4.903853 4.822663 48 H 3.550619 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595474463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000014 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3131 1505. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000030 0.000000617 0.000000198 2 9 0.000000307 0.000001064 0.000000651 3 9 -0.000000341 0.000000498 -0.000000045 4 8 -0.000000153 -0.000000002 -0.000000124 5 7 0.000000709 -0.000000057 0.000000289 6 7 0.000000709 -0.000000598 0.000000395 7 7 0.000000765 -0.000000458 0.000000448 8 7 -0.000000224 0.000000032 -0.000000121 9 7 -0.000000409 -0.000002071 -0.000001082 10 6 0.000000822 -0.000000755 0.000000333 11 6 0.000000821 0.000000067 0.000000572 12 6 0.000000429 0.000000112 0.000000389 13 6 0.000000099 0.000000314 0.000000170 14 6 -0.000000121 0.000000620 0.000000156 15 6 -0.000000546 0.000000766 -0.000000096 16 6 -0.000000098 0.000000394 0.000000024 17 6 -0.000000037 0.000000177 0.000000001 18 6 -0.000000158 -0.000000171 -0.000000083 19 6 -0.000000575 -0.000001609 -0.000001117 20 6 -0.000000211 -0.000000516 -0.000000344 21 6 -0.000000075 -0.000000725 -0.000000349 22 6 -0.000000012 -0.000001149 -0.000000600 23 6 -0.000000301 -0.000001340 -0.000000689 24 6 -0.000000496 -0.000001144 -0.000000662 25 6 -0.000000335 -0.000000786 -0.000000541 26 6 0.000000027 0.000000569 0.000000218 27 6 -0.000000143 0.000000425 0.000000047 28 6 -0.000000146 0.000000602 0.000000148 29 6 -0.000000030 0.000000996 0.000000345 30 6 0.000000136 0.000001131 0.000000516 31 6 0.000000158 0.000000907 0.000000487 32 1 0.000000912 -0.000001033 0.000000261 33 1 0.000000860 0.000000213 0.000000738 34 1 -0.000000181 -0.000000091 -0.000000149 35 1 -0.000000016 0.000000888 0.000000324 36 1 -0.000000011 0.000000126 0.000000058 37 1 0.000000041 -0.000000536 -0.000000187 38 1 -0.000000063 -0.000001232 -0.000000555 39 1 -0.000000617 -0.000001301 -0.000000929 40 1 -0.000000497 -0.000000613 -0.000000592 41 1 -0.000000267 0.000000160 -0.000000136 42 1 -0.000000047 0.000001138 0.000000404 43 1 0.000000238 0.000001403 0.000000725 44 1 0.000000588 0.000000436 0.000000564 45 1 0.000000463 0.000000032 0.000000373 46 1 -0.000000690 0.000000542 -0.000000291 47 1 -0.000000685 0.000000979 -0.000000113 48 1 -0.000000571 0.000000981 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000598 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 0.000000042 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 2.41D-11 DEPred=-6.97D-12 R=-3.46D+00 Trust test=-3.46D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.70232146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 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0.00000 3.13965 D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13301 0.00000 0.00000 -0.00000 -0.00000 -3.13301 D99 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000030 0.000004 NO Predicted change in Energy=-1.589951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976633 6.695423 2 9 0 -1.994690 10.815153 2.800200 3 9 0 2.387081 9.360051 -0.035986 4 8 0 1.081035 8.426380 4.479690 5 7 0 1.111797 11.204135 5.090490 6 7 0 2.122535 10.931645 5.940623 7 7 0 2.691091 12.623270 4.552743 8 7 0 -0.489726 7.380860 6.490458 9 7 0 3.765532 4.212345 11.970360 10 6 0 3.042670 11.807433 5.578792 11 6 0 1.467783 12.209663 4.272001 12 6 0 -0.110351 10.433932 5.116217 13 6 0 -0.055247 9.193682 4.184281 14 6 0 -1.352901 8.342861 4.379059 15 6 0 -1.366155 7.118960 3.456168 16 6 0 -1.476037 7.894207 5.808495 17 6 0 -2.183962 7.277360 8.050534 18 6 0 -0.864695 7.031785 7.769192 19 6 0 2.980422 4.692412 11.260083 20 6 0 0.122872 6.437168 8.679379 21 6 0 -0.115374 6.360298 10.059256 22 6 0 0.815476 5.786649 10.908688 23 6 0 2.015172 5.282111 10.387267 24 6 0 2.268675 5.360115 9.011571 25 6 0 1.328040 5.933127 8.170863 26 6 0 0.069024 9.646631 2.734899 27 6 0 1.185426 9.289388 1.978351 28 6 0 1.299993 9.719854 0.665844 29 6 0 0.336212 10.505672 0.054438 30 6 0 -0.782280 10.869042 0.796883 31 6 0 -0.894949 10.438595 2.108466 32 1 0 4.000102 11.862399 6.079604 33 1 0 0.813041 12.606191 3.508463 34 1 0 0.897913 7.979763 5.329480 35 1 0 -2.211505 8.977334 4.142490 36 1 0 -2.733956 7.070012 8.957330 37 1 0 -1.029251 6.766994 10.479618 38 1 0 0.623764 5.734152 11.974936 39 1 0 3.197048 4.969460 8.608818 40 1 0 1.518882 5.987216 7.104928 41 1 0 1.958331 8.675358 2.423477 42 1 0 0.459793 10.823370 -0.974721 43 1 0 -1.569053 11.481931 0.371089 44 1 0 -0.941555 11.084401 4.839246 45 1 0 -0.251310 10.109636 6.148737 46 1 0 -0.485281 6.498876 3.638160 47 1 0 -2.260629 6.517193 3.635754 48 1 0 -1.365677 7.427307 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916347 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441384 3.879046 5.595333 2.844283 0.000000 6 N 5.931239 5.179514 6.185446 3.081461 1.348543 7 N 7.626786 5.319514 5.638923 4.495721 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375181 9 N 9.342804 12.683418 13.135880 9.004152 10.161695 10 C 7.211645 5.837824 6.159968 4.060487 2.081029 11 C 6.590640 4.012428 5.246346 3.808667 1.344522 12 C 4.083907 3.009983 5.825426 2.419677 1.444825 13 C 4.031217 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712552 3.806205 5.595034 2.957310 5.049743 16 C 1.734623 4.225017 7.157537 2.930452 4.262398 17 C 1.713046 6.333863 9.519655 4.973065 5.919750 18 C 2.540638 6.346782 8.770158 4.068363 5.337645 19 C 8.183164 11.567598 12.236833 7.970189 9.162869 20 C 3.979676 7.629913 9.467179 4.744726 6.048311 21 C 4.695248 8.721896 10.824727 6.068908 7.046797 22 C 6.069246 9.946380 11.620027 6.954905 7.955399 23 C 6.759228 10.210638 11.198754 6.757107 7.996392 24 C 6.292590 9.301336 9.893017 5.599143 7.132027 25 C 4.977813 7.982402 8.956435 4.461174 6.108926 26 C 5.260877 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670760 29 C 7.835389 3.614981 2.350891 4.945814 5.143073 30 C 6.922488 2.342247 3.607710 4.796000 4.704772 31 C 5.602180 1.352672 4.066159 3.684594 3.674990 32 H 7.998994 6.912941 6.801766 4.784026 3.123134 33 H 6.771945 3.404821 5.057483 4.299527 2.134907 34 H 4.096820 4.775337 5.736814 0.977314 3.240283 35 H 2.843563 2.286117 6.225201 3.355306 4.111166 36 H 2.447720 7.244505 10.599483 6.036816 6.843482 37 H 4.419106 8.734595 11.356637 6.573127 7.301713 38 H 6.765909 10.809656 12.669597 7.977211 8.806503 39 H 7.118193 9.739934 9.729644 5.785974 7.456412 40 H 4.921999 7.361036 7.944963 3.610139 5.607131 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112028 43 H 7.364207 2.554670 4.507669 5.765411 5.434784 44 H 4.146790 2.310692 6.149885 3.359350 2.072127 45 H 3.494266 3.840551 6.765632 2.719230 2.043496 46 H 4.204412 4.648735 5.471392 2.622363 5.176811 47 H 3.462218 4.386494 6.569987 3.940043 5.954572 48 H 4.608842 3.468014 4.877593 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442330 6.430801 0.000000 9 N 9.176392 11.265840 7.627322 0.000000 10 C 1.320824 1.357194 5.736157 9.952891 0.000000 11 C 2.201438 1.321502 5.663103 11.335850 2.085608 12 C 2.431695 3.599830 3.369527 10.035432 3.470162 13 C 3.293628 4.409105 2.965391 10.001754 4.286426 14 C 4.606402 5.891175 2.475585 10.044271 5.723956 15 C 5.734112 6.925399 3.169169 10.357321 6.776802 16 C 4.710967 6.426967 1.304380 8.888124 5.982041 17 C 6.029215 8.036133 2.305425 7.756019 7.344982 18 C 5.241765 7.365722 1.377540 6.858430 6.547683 19 C 8.243825 10.390892 6.482207 1.162479 9.105188 20 C 5.630253 7.867193 2.461140 5.389747 6.854094 21 C 6.547411 8.799020 3.730685 4.829850 7.727812 22 C 7.270560 9.521310 4.875020 3.508335 8.343741 23 C 7.190368 9.401657 5.085704 2.591206 8.170496 24 C 6.363491 8.533054 4.248317 3.508902 7.345131 25 C 5.530856 7.727012 2.867746 4.831008 6.645769 26 C 4.018063 4.363504 4.421554 11.335315 4.647511 27 C 4.390305 4.473174 5.177617 11.501025 4.770019 28 C 5.474332 5.047074 6.526876 12.814196 5.615333 29 C 6.166002 5.501311 7.202011 13.905229 6.287924 30 C 5.907617 5.408151 6.683547 13.778274 6.194956 31 C 4.902422 4.858701 5.358713 12.559588 5.424180 32 H 2.100209 2.150289 6.357008 9.658124 1.081901 33 H 3.230214 2.148926 6.155776 12.279152 3.145715 34 H 3.253736 5.037953 1.905806 8.155855 4.394678 35 H 5.082964 6.123447 3.320573 10.941008 6.138305 36 H 6.899147 8.925817 3.349426 7.712844 8.199213 37 H 6.919577 9.124953 4.072017 5.633692 8.124325 38 H 8.103899 10.335509 5.833611 3.490935 9.145847 39 H 6.619780 8.676898 4.888211 3.492329 7.480826 40 H 5.115406 7.205896 2.520779 5.645355 6.206927 41 H 4.181879 4.544966 4.920269 10.692401 4.576210 42 H 7.113257 6.226651 8.275347 14.906667 7.112536 43 H 6.704502 6.077640 7.445160 14.691759 6.963771 44 H 3.259603 3.955542 4.080057 10.965155 4.116279 45 H 2.520744 4.186081 2.760404 9.208928 3.749354 46 H 5.634845 6.959454 2.985552 9.629289 6.662827 47 H 6.634149 7.914832 3.468624 10.540048 7.738670 48 H 6.076894 6.932247 4.175801 11.318450 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379861 1.552341 0.000000 14 C 4.787472 2.541637 1.563887 0.000000 15 C 5.883201 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965561 2.518997 1.503243 2.479218 17 C 7.206953 4.782680 4.811614 3.912248 4.669272 18 C 6.669424 4.379716 4.263870 3.667461 4.342953 19 C 10.374509 8.959075 8.918726 8.913583 9.256455 20 C 7.386168 5.359537 5.275983 4.929739 5.473937 21 C 8.379367 6.405323 6.522807 6.142204 6.763195 22 C 9.258846 7.483790 7.588390 7.339764 7.878745 23 C 9.256732 7.670924 7.619977 7.537285 7.927643 24 C 8.367871 6.824747 6.587835 6.593387 6.867898 25 C 7.390234 5.626462 5.332685 5.231830 5.558168 26 C 3.299749 2.514497 1.523586 2.534748 2.994843 27 C 3.724052 3.582628 2.532698 3.619726 3.661320 28 C 4.385393 4.722796 3.806958 4.766751 4.653912 29 C 4.687417 5.081946 4.350881 5.121835 5.093097 30 C 4.351609 4.392888 3.848361 4.420315 4.634202 31 C 3.660611 3.108406 2.562015 3.123686 3.613629 32 H 3.130601 4.456956 5.211541 6.628247 7.627539 33 H 1.081162 2.855913 3.585509 4.860579 5.904349 34 H 4.397166 2.661771 1.921872 2.470082 3.062072 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125451 5.740506 5.870899 4.948538 5.668868 37 H 8.625100 6.561775 6.816800 6.309115 7.040330 38 H 10.098507 8.346789 8.551240 8.271029 8.857025 39 H 8.615038 7.279946 6.928058 7.069140 7.210615 40 H 6.837173 5.136405 4.614053 4.607230 4.787247 41 H 4.018581 3.823988 2.724626 3.859937 3.813271 42 H 5.519597 6.129948 5.434746 6.172662 6.057188 43 H 4.996907 5.073693 4.697673 5.095518 5.347373 44 H 2.718987 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068715 4.220177 2.783012 2.168403 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862983 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695955 0.000000 20 C 3.594642 2.534335 1.468774 4.227268 0.000000 21 C 4.719455 3.025727 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158060 3.762393 2.485251 3.716587 1.401812 26 C 3.860724 6.240622 5.749204 10.281015 6.755767 27 C 4.868256 7.229968 6.544739 10.512124 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983920 8.545612 12.897764 9.538755 30 C 5.869174 8.214643 7.958922 12.719562 9.088155 31 C 4.527890 6.852966 6.606897 11.479949 7.760431 32 H 6.768172 7.946685 7.060863 8.904258 7.157155 33 H 5.721261 7.616356 7.214056 11.287739 8.079081 34 H 2.423306 4.170786 3.155573 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825933 2.737569 2.728297 4.581538 2.162645 38 H 6.862945 5.066138 4.646251 2.673963 3.406732 39 H 6.183339 5.881611 4.632052 2.674488 3.407301 40 H 3.779801 4.033571 2.685854 4.591070 2.151789 41 H 4.885021 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050814 9.622183 13.915195 10.609144 43 H 6.515044 8.776697 8.662093 13.614899 9.866100 44 H 3.376752 5.133178 5.001419 9.872516 6.121797 45 H 2.554182 3.920939 3.532036 8.118883 4.475621 46 H 2.763856 4.791722 4.182508 8.565520 5.078145 47 H 2.689340 4.480404 4.393034 9.430209 5.579036 48 H 3.434342 5.703701 5.399226 10.233799 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029956 9.070142 9.021932 7.912603 6.702606 27 C 8.693255 9.599842 9.351824 8.128886 7.045000 28 C 10.076015 10.982746 10.710327 9.465560 8.406271 29 C 10.839024 11.845404 11.699224 10.509110 9.368470 30 C 10.323038 11.429442 11.446179 10.350735 9.120981 31 C 8.969689 10.100003 10.178245 9.135225 7.873600 32 H 7.940270 8.389078 8.111479 7.339889 6.831511 33 H 9.098683 10.063274 10.119546 9.214591 8.156775 34 H 5.101000 5.995340 5.840103 4.722217 3.528057 35 H 6.800792 8.069977 8.397423 7.540838 6.166309 36 H 2.928294 4.248916 5.272146 5.287060 4.290787 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244082 9.036015 8.656749 7.381743 6.399183 42 H 11.916312 12.911642 12.736543 11.525851 10.407211 43 H 11.054633 12.213239 12.312930 11.263335 10.000942 44 H 7.088599 8.245693 8.555077 7.776974 6.541128 45 H 5.419241 6.517927 6.812273 6.091313 4.901690 46 H 6.433235 7.420230 7.299536 6.144477 4.914632 47 H 6.774077 7.930428 8.086460 7.124103 5.812650 48 H 7.825990 8.928259 8.927679 7.816087 6.534619 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616944 5.600274 6.417935 7.181047 7.194796 33 H 3.148168 3.671661 4.080263 4.070606 3.593801 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100528 36 H 7.294814 8.306223 9.593912 10.024529 9.210569 37 H 8.335418 9.139957 10.509754 11.159148 10.518706 38 H 10.049553 10.624824 12.009941 12.843223 12.381153 39 H 8.134088 8.165261 9.447534 10.583546 10.567235 40 H 5.881374 6.107154 7.445959 8.457220 8.301748 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321369 3.651463 4.732500 5.438044 5.221055 47 H 4.004023 4.723065 5.635196 5.956288 5.402157 48 H 2.662845 3.187463 3.923783 4.232162 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462096 0.000000 33 H 3.094462 4.161893 0.000000 34 H 4.431156 5.026045 4.972640 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850876 8.751904 8.539358 5.213388 5.205144 37 H 9.141931 8.403432 9.278323 5.631047 6.814876 38 H 11.035648 9.149318 10.906050 7.019973 8.938915 39 H 9.429235 7.386097 9.487717 5.010190 8.078588 40 H 7.113789 6.459529 7.565950 2.740084 5.624290 41 H 3.368894 5.262445 4.235603 3.170677 4.520368 42 H 3.389605 7.960960 4.837579 6.929719 6.060490 43 H 2.135754 7.984196 4.096516 6.552614 4.572660 44 H 2.806492 5.154002 2.676833 3.641806 2.556947 45 H 4.104422 4.599072 3.786381 2.555045 3.024815 46 H 4.246078 7.405855 6.245139 2.639472 3.062180 47 H 4.424374 8.587222 6.821990 3.870944 2.512267 48 H 3.062525 7.870424 5.725299 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707946 2.456664 0.000000 39 H 6.301633 4.959095 4.305496 0.000000 40 H 4.763452 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801643 10.082765 7.316184 5.416199 42 H 11.087533 12.242277 13.914765 11.558766 9.475801 43 H 9.723455 11.167112 13.133724 11.532050 9.223439 44 H 6.023840 7.103626 9.055025 8.290369 6.096586 45 H 4.826079 5.525847 7.338611 6.660674 4.587181 46 H 5.803129 6.868286 8.444918 6.372292 4.036948 47 H 5.371110 6.958245 8.858603 7.544076 5.157592 48 H 6.700435 8.105739 9.917369 8.081568 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986162 4.529483 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490526 6.393206 6.056331 4.762125 4.404013 47 H 4.891515 6.870250 5.982051 4.903850 4.822664 48 H 3.550620 5.129057 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593129983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000024 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000015 0.000000590 0.000000248 2 9 0.000000337 0.000001065 0.000000627 3 9 -0.000000299 0.000000465 -0.000000054 4 8 -0.000000081 -0.000000013 -0.000000026 5 7 0.000000576 -0.000000181 0.000000578 6 7 0.000000559 -0.000000489 0.000000088 7 7 0.000001151 -0.000000374 0.000000599 8 7 -0.000000102 -0.000000002 -0.000000127 9 7 -0.000000444 -0.000002041 -0.000001116 10 6 0.000000846 -0.000000629 0.000000336 11 6 0.000000762 -0.000000261 0.000000517 12 6 0.000000471 0.000000268 0.000000392 13 6 -0.000000030 0.000000344 0.000000144 14 6 -0.000000186 0.000000608 0.000000103 15 6 -0.000000557 0.000000824 -0.000000087 16 6 -0.000000210 0.000000398 0.000000127 17 6 -0.000000083 0.000000147 0.000000025 18 6 -0.000000146 -0.000000059 -0.000000245 19 6 -0.000000338 -0.000001747 -0.000000901 20 6 -0.000000212 -0.000000545 -0.000000405 21 6 -0.000000119 -0.000000722 -0.000000292 22 6 -0.000000265 -0.000001090 -0.000000497 23 6 -0.000000290 -0.000001337 -0.000000770 24 6 -0.000000397 -0.000001122 -0.000000801 25 6 -0.000000410 -0.000000706 -0.000000617 26 6 0.000000003 0.000000553 0.000000241 27 6 -0.000000151 0.000000411 0.000000073 28 6 -0.000000196 0.000000669 0.000000088 29 6 -0.000000031 0.000000961 0.000000379 30 6 0.000000127 0.000001124 0.000000568 31 6 0.000000142 0.000000938 0.000000442 32 1 0.000000894 -0.000001032 0.000000248 33 1 0.000000806 0.000000263 0.000000652 34 1 -0.000000110 -0.000000147 -0.000000171 35 1 -0.000000010 0.000000863 0.000000339 36 1 -0.000000048 0.000000144 0.000000012 37 1 0.000000051 -0.000000606 -0.000000190 38 1 -0.000000082 -0.000001272 -0.000000528 39 1 -0.000000567 -0.000001271 -0.000000936 40 1 -0.000000456 -0.000000577 -0.000000558 41 1 -0.000000250 0.000000126 -0.000000123 42 1 -0.000000055 0.000001140 0.000000405 43 1 0.000000257 0.000001400 0.000000718 44 1 0.000000578 0.000000421 0.000000631 45 1 0.000000469 0.000000008 0.000000302 46 1 -0.000000676 0.000000528 -0.000000284 47 1 -0.000000672 0.000000986 -0.000000113 48 1 -0.000000574 0.000000976 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000045 Search for a local minimum. Step number 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= 4.96D-11 DEPred=-1.59D-11 R=-3.12D+00 Trust test=-3.12D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.14371466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000032 0.000004 NO Predicted change in Energy=-1.782955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976626 6.695423 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387067 9.360033 -0.035992 4 8 0 1.081029 8.426380 4.479690 5 7 0 1.111807 11.204128 5.090491 6 7 0 2.122533 10.931639 5.940638 7 7 0 2.691125 12.623236 4.552738 8 7 0 -0.489729 7.380869 6.490461 9 7 0 3.765545 4.212368 11.970361 10 6 0 3.042683 11.807411 5.578804 11 6 0 1.467816 12.209639 4.271989 12 6 0 -0.110348 10.433938 5.116215 13 6 0 -0.055251 9.193685 4.184281 14 6 0 -1.352908 8.342869 4.379062 15 6 0 -1.366169 7.118970 3.456170 16 6 0 -1.476042 7.894213 5.808498 17 6 0 -2.183968 7.277351 8.050533 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980432 4.692430 11.260083 20 6 0 0.122871 6.437171 8.679379 21 6 0 -0.115397 6.360250 10.059250 22 6 0 0.815455 5.786606 10.908681 23 6 0 2.015178 5.282123 10.387267 24 6 0 2.268703 5.360177 9.011578 25 6 0 1.328064 5.933183 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289381 1.978348 28 6 0 1.299982 9.719843 0.665840 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782284 10.869044 0.796881 31 6 0 -0.894952 10.438600 2.108465 32 1 0 4.000110 11.862374 6.079627 33 1 0 0.813087 12.606162 3.508437 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733963 7.069998 8.957327 37 1 0 -1.029296 6.766901 10.479609 38 1 0 0.623725 5.734069 11.974925 39 1 0 3.197096 4.969565 8.608830 40 1 0 1.518925 5.987310 7.104941 41 1 0 1.958320 8.675347 2.423473 42 1 0 0.459784 10.823361 -0.974726 43 1 0 -1.569054 11.481936 0.371088 44 1 0 -0.941546 11.084414 4.839242 45 1 0 -0.251311 10.109644 6.148735 46 1 0 -0.485297 6.498883 3.638158 47 1 0 -2.260645 6.517206 3.635760 48 1 0 -1.365695 7.427317 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595337 2.844276 0.000000 6 N 5.931242 5.179520 6.185470 3.081464 1.348543 7 N 7.626801 5.319527 5.638918 4.495702 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375173 9 N 9.342805 12.683416 13.135874 9.004148 10.161676 10 C 7.211651 5.837834 6.159986 4.060481 2.081029 11 C 6.590659 4.012438 5.246330 3.808647 1.344522 12 C 4.083922 3.009983 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712543 3.806204 5.595028 2.957313 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919760 18 C 2.540639 6.346787 8.770155 4.068363 5.337646 19 C 8.183165 11.567597 12.236826 7.970185 9.162851 20 C 3.979676 7.629916 9.467175 4.744725 6.048306 21 C 4.695247 8.721914 10.824738 6.068923 7.046826 22 C 6.069245 9.946394 11.620035 6.954917 7.955420 23 C 6.759229 10.210639 11.198749 6.757104 7.996378 24 C 6.292592 9.301323 9.892997 5.599124 7.131978 25 C 4.977816 7.982388 8.956415 4.461151 6.108876 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704779 31 C 5.602187 1.352672 4.066159 3.684594 3.674995 32 H 7.998996 6.912951 6.801795 4.784023 3.123134 33 H 6.771972 3.404832 5.057445 4.299500 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734628 11.356660 6.573156 7.301774 38 H 6.765907 10.809679 12.669614 7.977231 8.806543 39 H 7.118196 9.739909 9.729610 5.785941 7.456335 40 H 4.922004 7.361009 7.944927 3.610092 5.607045 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146814 2.310692 6.149883 3.359350 2.072128 45 H 3.494279 3.840547 6.765634 2.719232 2.043495 46 H 4.204404 4.648733 5.471383 2.622365 5.176808 47 H 3.462203 4.386495 6.569981 3.940045 5.954571 48 H 4.608834 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442317 6.430786 0.000000 9 N 9.176363 11.265798 7.627323 0.000000 10 C 1.320824 1.357194 5.736142 9.952849 0.000000 11 C 2.201438 1.321502 5.663092 11.335821 2.085608 12 C 2.431694 3.599831 3.369527 10.035427 3.470162 13 C 3.293633 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169174 10.357329 6.776802 16 C 4.710961 6.426964 1.304380 8.888125 5.982035 17 C 6.029214 8.036142 2.305425 7.756022 7.344982 18 C 5.241757 7.365716 1.377540 6.858431 6.547673 19 C 8.243798 10.390855 6.482208 1.162479 9.105150 20 C 5.630239 7.867179 2.461140 5.389748 6.854075 21 C 6.547434 8.799048 3.730690 4.829850 7.727835 22 C 7.270575 9.521326 4.875023 3.508335 8.343753 23 C 7.190345 9.401626 5.085705 2.591206 8.170462 24 C 6.363429 8.532979 4.248315 3.508902 7.345053 25 C 5.530793 7.726941 2.867742 4.831009 6.645696 26 C 4.018076 4.363503 4.421552 11.335312 4.647521 27 C 4.390324 4.473168 5.177614 11.501019 4.770032 28 C 5.474353 5.047073 6.526874 12.814191 5.615351 29 C 6.166021 5.501317 7.202010 13.905224 6.287943 30 C 5.907632 5.408162 6.683547 13.778270 6.194973 31 C 4.902433 4.858709 5.358713 12.559585 5.424193 32 H 2.100209 2.150289 6.356989 9.658072 1.081901 33 H 3.230214 2.148926 6.155768 12.279127 3.145715 34 H 3.253733 5.037933 1.905804 8.155852 4.394666 35 H 5.082962 6.123450 3.320573 10.941008 6.138306 36 H 6.899148 8.925830 3.349426 7.712848 8.199216 37 H 6.919633 9.125020 4.072025 5.633691 8.124385 38 H 8.103935 10.335551 5.833616 3.490935 9.145884 39 H 6.619688 8.676784 4.888206 3.492330 7.480711 40 H 5.115304 7.205783 2.520771 5.645355 6.206812 41 H 4.181898 4.544954 4.920265 10.692396 4.576220 42 H 7.113278 6.226659 8.275345 14.906662 7.112558 43 H 6.704516 6.077655 7.445160 14.691756 6.963789 44 H 3.259600 3.955547 4.080062 10.965152 4.116279 45 H 2.520738 4.186082 2.760404 9.208926 3.749351 46 H 5.634849 6.959440 2.985557 9.629300 6.662824 47 H 6.634149 7.914827 3.468628 10.540058 7.738668 48 H 6.076902 6.932243 4.175805 11.318459 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669424 4.379723 4.263872 3.667461 4.342953 19 C 10.374483 8.959071 8.918724 8.913584 9.256463 20 C 7.386160 5.359541 5.275984 4.929740 5.473939 21 C 8.379398 6.405354 6.522824 6.142210 6.763191 22 C 9.258867 7.483814 7.588404 7.339769 7.878744 23 C 9.256711 7.670922 7.619975 7.537287 7.927649 24 C 8.367811 6.824719 6.587818 6.593385 6.867912 25 C 7.390176 5.626432 5.332666 5.231826 5.558182 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724036 3.582629 2.532698 3.619725 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420316 4.634198 31 C 3.660613 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860575 5.904335 34 H 4.397148 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870903 4.948537 5.668861 37 H 8.625167 6.561830 6.816831 6.309126 7.040322 38 H 10.098550 8.346827 8.551261 8.271036 8.857020 39 H 8.614945 7.279899 6.928029 7.069134 7.210634 40 H 6.837076 5.136348 4.614014 4.607222 4.787270 41 H 4.018560 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996915 5.073692 4.697673 5.095519 5.347370 44 H 2.718995 1.091202 2.188458 2.810169 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281012 6.755767 27 C 4.868255 7.229968 6.544738 10.512119 7.359886 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719559 9.088156 31 C 4.527892 6.852972 6.606900 11.479946 7.760432 32 H 6.768164 7.946680 7.060848 8.904210 7.157131 33 H 5.721264 7.616377 7.214061 11.287717 8.079078 34 H 2.423306 4.170788 3.155573 7.093344 3.768568 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609144 43 H 6.515047 8.776703 8.662096 13.614897 9.866102 44 H 3.376762 5.133198 5.001431 9.872515 6.121806 45 H 2.554185 3.920954 3.532044 8.118882 4.475626 46 H 2.763856 4.791717 4.182509 8.565530 5.078149 47 H 2.689339 4.480393 4.393032 9.430218 5.579037 48 H 3.434342 5.703696 5.399227 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070154 9.021930 7.912586 6.702588 27 C 8.693268 9.599852 9.351820 8.128867 7.044980 28 C 10.076027 10.982756 10.710323 9.465541 8.406252 29 C 10.839038 11.845416 11.699221 10.509092 9.368452 30 C 10.323053 11.429455 11.446177 10.350719 9.120965 31 C 8.969706 10.100017 10.178244 9.135210 7.873584 32 H 7.940288 8.389085 8.111437 7.339800 6.831429 33 H 9.098718 10.063298 10.119529 9.214537 8.156723 34 H 5.101014 5.995351 5.840101 4.722200 3.528035 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244093 9.036024 8.656744 7.381722 6.399161 42 H 11.916326 12.911653 12.736540 11.525834 10.407194 43 H 11.054649 12.213252 12.312930 11.263320 10.000927 44 H 7.088634 8.245721 8.555078 7.776951 6.541105 45 H 5.419276 6.517955 6.812274 6.091287 4.901661 46 H 6.433232 7.420230 7.299545 6.144495 4.914649 47 H 6.774065 7.930420 8.086467 7.124123 5.812671 48 H 7.825988 8.928259 8.927685 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616957 5.600293 6.417960 7.181072 7.194817 33 H 3.148146 3.671627 4.080229 4.070582 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294817 8.306223 9.593912 10.024531 9.210574 37 H 8.335447 9.139983 10.509780 11.159176 10.518736 38 H 10.049573 10.624843 12.009959 12.843242 12.381174 39 H 8.134058 8.165229 9.447502 10.583515 10.567207 40 H 5.881338 6.107115 7.445923 8.457187 8.301717 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662842 3.187461 3.923779 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026034 4.972619 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850882 8.751901 8.539384 5.213390 5.205143 37 H 9.141962 8.403488 9.278394 5.631073 6.814887 38 H 11.035670 9.149351 10.906096 7.019990 8.938922 39 H 9.429207 7.385968 9.487631 5.010161 8.078580 40 H 7.113758 6.459406 7.565862 2.740038 5.624281 41 H 3.368894 5.262462 4.235565 3.170676 4.520368 42 H 3.389605 7.960989 4.837556 6.929719 6.060492 43 H 2.135754 7.984218 4.096515 6.552614 4.572663 44 H 2.806491 5.154002 2.676845 3.641807 2.556951 45 H 4.104420 4.599067 3.786387 2.555047 3.024809 46 H 4.246074 7.405854 6.245117 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870947 2.512267 48 H 3.062522 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801667 10.082782 7.316149 5.416157 42 H 11.087535 12.242304 13.914784 11.558735 9.475769 43 H 9.723461 11.167143 13.133745 11.532023 9.223411 44 H 6.023862 7.103686 9.055066 8.290327 6.096538 45 H 4.826095 5.525908 7.338653 6.660630 4.587124 46 H 5.803123 6.868276 8.444913 6.372316 4.036979 47 H 5.371097 6.958221 8.858587 7.544107 5.157631 48 H 6.700428 8.105734 9.917367 8.081584 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762128 4.404014 47 H 4.891511 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595961642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000025 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1635 132. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000023 0.000000602 0.000000198 2 9 0.000000289 0.000001070 0.000000663 3 9 -0.000000365 0.000000509 -0.000000031 4 8 -0.000000147 -0.000000005 -0.000000163 5 7 0.000000584 -0.000000026 0.000000143 6 7 0.000000876 -0.000000667 0.000000600 7 7 0.000000596 -0.000000591 0.000000478 8 7 -0.000000191 0.000000010 -0.000000116 9 7 -0.000000499 -0.000002017 -0.000001164 10 6 0.000000833 -0.000000668 0.000000223 11 6 0.000001026 0.000000269 0.000000560 12 6 0.000000362 0.000000011 0.000000374 13 6 0.000000133 0.000000290 0.000000187 14 6 -0.000000105 0.000000618 0.000000172 15 6 -0.000000541 0.000000760 -0.000000091 16 6 -0.000000192 0.000000451 -0.000000078 17 6 -0.000000011 0.000000183 -0.000000019 18 6 -0.000000196 -0.000000218 0.000000085 19 6 -0.000000161 -0.000001864 -0.000000745 20 6 -0.000000207 -0.000000512 -0.000000317 21 6 -0.000000079 -0.000000701 -0.000000484 22 6 -0.000000233 -0.000001040 -0.000000540 23 6 -0.000000471 -0.000001242 -0.000000818 24 6 -0.000000480 -0.000001125 -0.000000930 25 6 -0.000000429 -0.000000751 -0.000000515 26 6 0.000000039 0.000000570 0.000000222 27 6 -0.000000117 0.000000422 0.000000015 28 6 -0.000000140 0.000000593 0.000000150 29 6 -0.000000019 0.000000995 0.000000350 30 6 0.000000150 0.000001130 0.000000489 31 6 0.000000133 0.000000919 0.000000483 32 1 0.000000874 -0.000001050 0.000000254 33 1 0.000000860 0.000000184 0.000000770 34 1 -0.000000196 -0.000000086 -0.000000133 35 1 -0.000000015 0.000000896 0.000000323 36 1 0.000000013 0.000000127 0.000000042 37 1 0.000000071 -0.000000535 -0.000000180 38 1 -0.000000027 -0.000001244 -0.000000504 39 1 -0.000000570 -0.000001339 -0.000000906 40 1 -0.000000489 -0.000000629 -0.000000590 41 1 -0.000000269 0.000000165 -0.000000132 42 1 -0.000000047 0.000001136 0.000000410 43 1 0.000000233 0.000001403 0.000000729 44 1 0.000000584 0.000000455 0.000000546 45 1 0.000000462 0.000000032 0.000000421 46 1 -0.000000689 0.000000543 -0.000000292 47 1 -0.000000686 0.000000980 -0.000000111 48 1 -0.000000570 0.000000986 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000066 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -3.82D-11 DEPred=-1.78D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-8.45975253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -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 0.000280 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.528573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976637 6.695423 2 9 0 -1.994690 10.815149 2.800199 3 9 0 2.387087 9.360059 -0.035982 4 8 0 1.081037 8.426379 4.479691 5 7 0 1.111792 11.204137 5.090490 6 7 0 2.122535 10.931648 5.940617 7 7 0 2.691076 12.623284 4.552744 8 7 0 -0.489725 7.380856 6.490456 9 7 0 3.765528 4.212335 11.970360 10 6 0 3.042665 11.807442 5.578787 11 6 0 1.467770 12.209673 4.272005 12 6 0 -0.110353 10.433930 5.116219 13 6 0 -0.055245 9.193680 4.184282 14 6 0 -1.352899 8.342857 4.379057 15 6 0 -1.366149 7.118956 3.456167 16 6 0 -1.476036 7.894204 5.808493 17 6 0 -2.183960 7.277364 8.050535 18 6 0 -0.864693 7.031786 7.769192 19 6 0 2.980419 4.692404 11.260082 20 6 0 0.122872 6.437167 8.679379 21 6 0 -0.115364 6.360317 10.059259 22 6 0 0.815484 5.786667 10.908691 23 6 0 2.015170 5.282106 10.387266 24 6 0 2.268663 5.360089 9.011567 25 6 0 1.328030 5.933104 8.170859 26 6 0 0.069026 9.646631 2.734900 27 6 0 1.185430 9.289391 1.978353 28 6 0 1.299997 9.719858 0.665846 29 6 0 0.336215 10.505675 0.054440 30 6 0 -0.782278 10.869042 0.796883 31 6 0 -0.894948 10.438594 2.108466 32 1 0 4.000098 11.862411 6.079595 33 1 0 0.813023 12.606201 3.508472 34 1 0 0.897915 7.979761 5.329480 35 1 0 -2.211503 8.977329 4.142486 36 1 0 -2.733953 7.070018 8.957332 37 1 0 -1.029232 6.767032 10.479623 38 1 0 0.623780 5.734185 11.974941 39 1 0 3.197028 4.969416 8.608812 40 1 0 1.518864 5.987178 7.104923 41 1 0 1.958336 8.675362 2.423479 42 1 0 0.459797 10.823374 -0.974719 43 1 0 -1.569052 11.481930 0.371089 44 1 0 -0.941559 11.084396 4.839248 45 1 0 -0.251309 10.109632 6.148738 46 1 0 -0.485275 6.498874 3.638161 47 1 0 -2.260623 6.517188 3.635751 48 1 0 -1.365669 7.427302 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916342 0.000000 3 F 8.710051 5.418596 0.000000 4 O 4.634434 4.241110 4.792581 0.000000 5 N 5.441378 3.879043 5.595330 2.844286 0.000000 6 N 5.931238 5.179512 6.185437 3.081460 1.348543 7 N 7.626779 5.319509 5.638923 4.495728 2.190271 8 N 2.553702 5.260921 7.401871 2.757461 4.375185 9 N 9.342804 12.683419 13.135883 9.004153 10.161704 10 C 7.211642 5.837820 6.159960 4.060491 2.081029 11 C 6.590632 4.012423 5.246351 3.808675 1.344522 12 C 4.083900 3.009984 5.825425 2.419677 1.444825 13 C 4.031215 2.882064 4.878862 1.402553 2.495021 14 C 2.845501 3.002818 5.874927 2.437447 3.842885 15 C 3.712556 3.806206 5.595036 2.957309 5.049744 16 C 1.734623 4.225015 7.157537 2.930452 4.262398 17 C 1.713047 6.333859 9.519656 4.973064 5.919746 18 C 2.540638 6.346781 8.770159 4.068363 5.337646 19 C 8.183164 11.567599 12.236835 7.970190 9.162877 20 C 3.979675 7.629912 9.467180 4.744726 6.048313 21 C 4.695249 8.721889 10.824722 6.068901 7.046785 22 C 6.069246 9.946374 11.620023 6.954900 7.955391 23 C 6.759227 10.210638 11.198756 6.757108 7.996399 24 C 6.292589 9.301342 9.893025 5.599151 7.132047 25 C 4.977812 7.982407 8.956443 4.461182 6.108946 26 C 5.260875 2.372472 3.623992 2.357430 3.010314 27 C 6.418400 3.621675 2.346598 2.648090 3.654733 28 C 7.588176 4.075548 1.343050 4.033168 4.670758 29 C 7.835388 3.614981 2.350891 4.945814 5.143070 30 C 6.922485 2.342247 3.607710 4.796000 4.704768 31 C 5.602177 1.352672 4.066159 3.684594 3.674987 32 H 7.998993 6.912936 6.801754 4.784028 3.123134 33 H 6.771933 3.404816 5.057497 4.299536 2.134907 34 H 4.096820 4.775338 5.736814 0.977314 3.240287 35 H 2.843563 2.286116 6.225200 3.355306 4.111165 36 H 2.447720 7.244502 10.599483 6.036815 6.843476 37 H 4.419107 8.734581 11.356627 6.573116 7.301688 38 H 6.765910 10.809647 12.669590 7.977203 8.806487 39 H 7.118192 9.739944 9.729657 5.785987 7.456443 40 H 4.921996 7.361047 7.944977 3.610157 5.607167 41 H 6.555294 4.510767 2.588742 2.249367 3.771510 42 H 8.869087 4.502731 2.595567 5.990168 6.112024 43 H 7.364204 2.554670 4.507669 5.765411 5.434780 44 H 4.146779 2.310693 6.149886 3.359350 2.072127 45 H 3.494260 3.840553 6.765631 2.719229 2.043496 46 H 4.204416 4.648736 5.471396 2.622362 5.176813 47 H 3.462225 4.386495 6.569989 3.940043 5.954573 48 H 4.608845 3.468015 4.877595 3.358146 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442336 6.430807 0.000000 9 N 9.176404 11.265857 7.627323 0.000000 10 C 1.320824 1.357194 5.736165 9.952909 0.000000 11 C 2.201439 1.321502 5.663108 11.335862 2.085608 12 C 2.431696 3.599830 3.369527 10.035435 3.470162 13 C 3.293626 4.409108 2.965391 10.001756 4.286426 14 C 4.606403 5.891176 2.475585 10.044271 5.723957 15 C 5.734111 6.925401 3.169168 10.357318 6.776803 16 C 4.710969 6.426969 1.304380 8.888124 5.982044 17 C 6.029216 8.036130 2.305425 7.756019 7.344981 18 C 5.241769 7.365724 1.377540 6.858430 6.547688 19 C 8.243836 10.390908 6.482207 1.162478 9.105205 20 C 5.630260 7.867200 2.461140 5.389747 6.854102 21 C 6.547401 8.799010 3.730683 4.829851 7.727804 22 C 7.270554 9.521304 4.875019 3.508336 8.343737 23 C 7.190378 9.401670 5.085704 2.591206 8.170510 24 C 6.363517 8.533085 4.248318 3.508902 7.345163 25 C 5.530882 7.727041 2.867747 4.831009 6.645800 26 C 4.018058 4.363504 4.421554 11.335317 4.647507 27 C 4.390298 4.473176 5.177618 11.501026 4.770014 28 C 5.474323 5.047074 6.526877 12.814198 5.615326 29 C 6.165993 5.501307 7.202012 13.905231 6.287915 30 C 5.907610 5.408146 6.683547 13.778275 6.194948 31 C 4.902417 4.858697 5.358713 12.559589 5.424174 32 H 2.100209 2.150289 6.357016 9.658146 1.081901 33 H 3.230214 2.148926 6.155779 12.279162 3.145715 34 H 3.253739 5.037961 1.905807 8.155856 4.394684 35 H 5.082965 6.123446 3.320573 10.941009 6.138305 36 H 6.899147 8.925811 3.349426 7.712843 8.199212 37 H 6.919554 9.124926 4.072014 5.633693 8.124301 38 H 8.103885 10.335493 5.833609 3.490935 9.145832 39 H 6.619819 8.676945 4.888213 3.492329 7.480874 40 H 5.115448 7.205942 2.520782 5.645356 6.206975 41 H 4.181871 4.544971 4.920270 10.692403 4.576206 42 H 7.113248 6.226647 8.275347 14.906669 7.112527 43 H 6.704496 6.077632 7.445160 14.691760 6.963763 44 H 3.259604 3.955540 4.080055 10.965156 4.116279 45 H 2.520746 4.186081 2.760405 9.208929 3.749356 46 H 5.634844 6.959459 2.985549 9.629285 6.662829 47 H 6.634149 7.914834 3.468622 10.540045 7.738671 48 H 6.076892 6.932249 4.175799 11.318446 6.976677 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379865 1.552341 0.000000 14 C 4.787473 2.541636 1.563887 0.000000 15 C 5.883204 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965559 2.518997 1.503243 2.479219 17 C 7.206947 4.782674 4.811612 3.912248 4.669275 18 C 6.669424 4.379713 4.263869 3.667461 4.342953 19 C 10.374520 8.959077 8.918727 8.913583 9.256452 20 C 7.386171 5.359536 5.275982 4.929739 5.473935 21 C 8.379355 6.405310 6.522800 6.142202 6.763196 22 C 9.258838 7.483780 7.588385 7.339762 7.878746 23 C 9.256741 7.670924 7.619977 7.537285 7.927640 24 C 8.367895 6.824758 6.587841 6.593388 6.867892 25 C 7.390258 5.626474 5.332692 5.231831 5.558163 26 C 3.299752 2.514497 1.523586 2.534748 2.994844 27 C 3.724057 3.582628 2.532698 3.619727 3.661322 28 C 4.385397 4.722796 3.806958 4.766752 4.653914 29 C 4.687417 5.081946 4.350881 5.121836 5.093098 30 C 4.351606 4.392888 3.848361 4.420315 4.634203 31 C 3.660609 3.108406 2.562015 3.123686 3.613630 32 H 3.130600 4.456956 5.211540 6.628248 7.627539 33 H 1.081162 2.855912 3.585514 4.860580 5.904353 34 H 4.397174 2.661772 1.921872 2.470082 3.062070 35 H 4.899171 2.735814 2.167488 1.093491 2.153882 36 H 8.125443 5.740500 5.870897 4.948538 5.668872 37 H 8.625073 6.561752 6.816787 6.309111 7.040334 38 H 10.098489 8.346774 8.551231 8.271027 8.857027 39 H 8.615077 7.279965 6.928070 7.069142 7.210607 40 H 6.837213 5.136429 4.614068 4.607233 4.787238 41 H 4.018589 3.823987 2.724626 3.859938 3.813272 42 H 5.519597 6.129948 5.434746 6.172662 6.057190 43 H 4.996903 5.073693 4.697673 5.095518 5.347374 44 H 2.718985 1.091202 2.188456 2.810163 4.221126 45 H 3.299626 1.091391 2.176350 2.732539 4.175758 46 H 6.068721 4.220177 2.783012 2.168403 1.092503 47 H 6.834480 4.707049 3.511151 2.170146 1.092913 48 H 5.862986 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719454 3.025729 2.501354 3.715883 1.402402 22 C 5.975349 4.403169 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428728 2.798541 24 C 5.541137 4.942204 3.762445 2.451167 2.423812 25 C 4.158061 3.762391 2.485251 3.716588 1.401812 26 C 3.860724 6.240621 5.749204 10.281017 6.755767 27 C 4.868256 7.229968 6.544739 10.512125 7.359889 28 C 6.122597 8.522756 7.897414 11.846390 8.739473 29 C 6.573672 8.983919 8.545612 12.897765 9.538755 30 C 5.869173 8.214641 7.958921 12.719563 9.088155 31 C 4.527889 6.852964 6.606896 11.479950 7.760430 32 H 6.768176 7.946687 7.060870 8.904279 7.157166 33 H 5.721259 7.616347 7.214054 11.287748 8.079083 34 H 2.423307 4.170786 3.155573 7.093348 3.768569 35 H 2.118879 4.261864 4.330361 9.796776 5.699573 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825930 2.737572 2.728296 4.581539 2.162645 38 H 6.862943 5.066139 4.646251 2.673963 3.406732 39 H 6.183340 5.881609 4.632052 2.674488 3.407301 40 H 3.779803 4.033568 2.685853 4.591071 2.151789 41 H 4.885022 7.125782 6.264782 9.746495 6.893093 42 H 7.638027 10.050814 9.622183 13.915197 10.609145 43 H 6.515043 8.776695 8.662091 13.614900 9.866099 44 H 3.376748 5.133168 5.001413 9.872517 6.121794 45 H 2.554182 3.920933 3.532032 8.118884 4.475618 46 H 2.763856 4.791725 4.182508 8.565516 5.078143 47 H 2.689341 4.480408 4.393035 9.430206 5.579035 48 H 3.434343 5.703704 5.399226 10.233796 6.521387 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029949 9.070136 9.021932 7.912610 6.702613 27 C 8.693249 9.599837 9.351825 8.128894 7.045008 28 C 10.076009 10.982741 10.710328 9.465567 8.406278 29 C 10.839018 11.845400 11.699225 10.509117 9.368477 30 C 10.323031 11.429437 11.446179 10.350741 9.120987 31 C 8.969682 10.099998 10.178246 9.135231 7.873607 32 H 7.940264 8.389076 8.111497 7.339926 6.831545 33 H 9.098669 10.063265 10.119553 9.214613 8.156796 34 H 5.100994 5.995336 5.840103 4.722224 3.528065 35 H 6.800790 8.069975 8.397423 7.540840 6.166311 36 H 2.928298 4.248917 5.272145 5.287057 4.290783 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393704 2.142599 1.084234 41 H 8.244077 9.036011 8.656750 7.381751 6.399191 42 H 11.916307 12.911637 12.736544 11.525858 10.407218 43 H 11.054626 12.213234 12.312931 11.263341 10.000948 44 H 7.088584 8.245682 8.555076 7.776983 6.541137 45 H 5.419227 6.517916 6.812273 6.091323 4.901701 46 H 6.433237 7.420230 7.299532 6.144469 4.914624 47 H 6.774082 7.930431 8.086457 7.124094 5.812640 48 H 7.825991 8.928258 8.927675 7.816081 6.534614 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616938 5.600266 6.417924 7.181035 7.194786 33 H 3.148175 3.671673 4.080275 4.070614 3.593803 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996900 5.053596 4.100528 36 H 7.294812 8.306223 9.593912 10.024528 9.210567 37 H 8.335406 9.139946 10.509743 11.159137 10.518694 38 H 10.049544 10.624816 12.009933 12.843214 12.381144 39 H 8.134099 8.165274 9.447546 10.583558 10.567246 40 H 5.881388 6.107169 7.445973 8.457232 8.301760 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929891 4.986183 4.051230 45 H 3.459953 4.486550 5.711443 6.135349 5.431481 46 H 3.321371 3.651466 4.732504 5.438047 5.221057 47 H 4.004024 4.723067 5.635197 5.956289 5.402158 48 H 2.662845 3.187464 3.923785 4.232164 3.844614 31 32 33 34 35 31 C 0.000000 32 H 6.462089 0.000000 33 H 3.094463 4.161893 0.000000 34 H 4.431156 5.026051 4.972648 0.000000 35 H 2.829462 7.117590 4.766388 3.474561 0.000000 36 H 7.850873 8.751905 8.539347 5.213388 5.205144 37 H 9.141918 8.403410 9.278294 5.631037 6.814871 38 H 11.035639 9.149305 10.906032 7.019966 8.938913 39 H 9.429245 7.386152 9.487752 5.010201 8.078591 40 H 7.113802 6.459581 7.565986 2.740103 5.624293 41 H 3.368894 5.262438 4.235617 3.170677 4.520368 42 H 3.389605 7.960947 4.837587 6.929719 6.060489 43 H 2.135754 7.984187 4.096515 6.552614 4.572659 44 H 2.806494 5.154003 2.676829 3.641806 2.556946 45 H 4.104423 4.599074 3.786379 2.555044 3.024817 46 H 4.246080 7.405856 6.245146 2.639470 3.062180 47 H 4.424375 8.587223 6.821992 3.870942 2.512266 48 H 3.062527 7.870421 5.725305 3.736988 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305481 0.000000 38 H 4.707949 2.456664 0.000000 39 H 6.301629 4.959095 4.305496 0.000000 40 H 4.763446 4.299950 4.958050 2.472601 0.000000 41 H 8.202801 8.801633 10.082757 7.316197 5.416215 42 H 11.087532 12.242266 13.914756 11.558777 9.475813 43 H 9.723452 11.167100 13.133715 11.532061 9.223450 44 H 6.023829 7.103601 9.055007 8.290385 6.096605 45 H 4.826072 5.525821 7.338594 6.660692 4.587204 46 H 5.803133 6.868289 8.444919 6.372281 4.036935 47 H 5.371116 6.958255 8.858609 7.544063 5.157575 48 H 6.700438 8.105741 9.917370 8.081561 5.697122 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986163 4.529484 0.000000 45 H 4.562589 7.194355 6.082834 1.772392 0.000000 46 H 3.490528 6.393210 6.056334 4.762124 4.404012 47 H 4.891517 6.870252 5.982052 4.903848 4.822665 48 H 3.550621 5.129059 4.541990 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9591889472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000034 0.000012 -0.000019 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 3.22D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3469. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2441 2174. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 0.000000599 0.000000256 2 9 0.000000357 0.000001059 0.000000616 3 9 -0.000000278 0.000000451 -0.000000064 4 8 -0.000000075 -0.000000010 0.000000017 5 7 0.000000624 -0.000000208 0.000000704 6 7 0.000000438 -0.000000427 -0.000000087 7 7 0.000001313 -0.000000271 0.000000595 8 7 -0.000000087 -0.000000004 -0.000000106 9 7 -0.000000416 -0.000002055 -0.000001091 10 6 0.000000843 -0.000000679 0.000000420 11 6 0.000000618 -0.000000449 0.000000514 12 6 0.000000527 0.000000356 0.000000400 13 6 -0.000000061 0.000000372 0.000000136 14 6 -0.000000209 0.000000602 0.000000081 15 6 -0.000000561 0.000000836 -0.000000091 16 6 -0.000000182 0.000000361 0.000000222 17 6 -0.000000094 0.000000137 0.000000041 18 6 -0.000000105 -0.000000008 -0.000000410 19 6 -0.000000486 -0.000001654 -0.000001034 20 6 -0.000000204 -0.000000554 -0.000000426 21 6 -0.000000103 -0.000000739 -0.000000250 22 6 -0.000000193 -0.000001139 -0.000000490 23 6 -0.000000256 -0.000001353 -0.000000770 24 6 -0.000000377 -0.000001134 -0.000000691 25 6 -0.000000404 -0.000000701 -0.000000615 26 6 -0.000000010 0.000000550 0.000000236 27 6 -0.000000176 0.000000414 0.000000102 28 6 -0.000000203 0.000000685 0.000000073 29 6 -0.000000040 0.000000955 0.000000383 30 6 0.000000116 0.000001123 0.000000594 31 6 0.000000157 0.000000932 0.000000445 32 1 0.000000923 -0.000001022 0.000000255 33 1 0.000000793 0.000000291 0.000000617 34 1 -0.000000093 -0.000000157 -0.000000190 35 1 -0.000000009 0.000000853 0.000000342 36 1 -0.000000077 0.000000148 0.000000018 37 1 0.000000037 -0.000000619 -0.000000185 38 1 -0.000000088 -0.000001278 -0.000000549 39 1 -0.000000581 -0.000001250 -0.000000933 40 1 -0.000000446 -0.000000568 -0.000000546 41 1 -0.000000247 0.000000118 -0.000000123 42 1 -0.000000056 0.000001142 0.000000400 43 1 0.000000264 0.000001400 0.000000714 44 1 0.000000581 0.000000407 0.000000656 45 1 0.000000474 0.000000005 0.000000253 46 1 -0.000000675 0.000000526 -0.000000282 47 1 -0.000000670 0.000000986 -0.000000113 48 1 -0.000000575 0.000000973 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000071 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= 4.46D-11 DEPred=-3.53D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.03337471D-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= 1.84971159D-03 Quartic linear search produced a step of -0.79390. Iteration 1 RMS(Cart)= 0.00003570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 -0.00000 0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 -0.00000 0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 -0.00000 0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 0.00000 2.65044 R6 1.84686 -0.00000 -0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 -0.00000 0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 -0.00000 0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 -0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 -0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 -0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 0.00000 2.93350 R19 2.06207 -0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 -0.00000 0.00000 -0.00000 2.06243 R21 2.95532 0.00000 -0.00000 0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 0.00000 -0.00000 2.06531 R28 2.06499 0.00000 -0.00000 0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 0.00000 2.77558 R32 2.69990 -0.00000 -0.00000 0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 -0.00000 0.00000 2.64904 R35 2.61650 0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 -0.00000 0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 0.00000 0.00000 2.63638 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 -0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 -0.00000 0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 -0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 -0.00000 0.00000 1.78796 A7 1.78469 -0.00000 -0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 -0.00000 0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 -0.00000 0.00000 -0.00000 1.96621 A16 1.89868 0.00000 0.00000 -0.00000 0.00000 1.89869 A17 1.85928 0.00000 -0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 0.00000 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0.00000 3.13779 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12675 -0.00000 -0.00000 0.00000 0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 -0.00000 -0.00000 -0.00000 -0.01173 D106 3.12692 0.00000 -0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 -0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 -0.00000 0.00000 0.00000 3.14077 D113 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D115 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.834670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976641 6.695427 2 9 0 -1.994692 10.815156 2.800198 3 9 0 2.387073 9.360042 -0.035990 4 8 0 1.081032 8.426382 4.479689 5 7 0 1.111801 11.204131 5.090491 6 7 0 2.122527 10.931645 5.940640 7 7 0 2.691114 12.623245 4.552741 8 7 0 -0.489728 7.380864 6.490459 9 7 0 3.765539 4.212352 11.970358 10 6 0 3.042674 11.807421 5.578808 11 6 0 1.467807 12.209644 4.271990 12 6 0 -0.110352 10.433937 5.116214 13 6 0 -0.055250 9.193684 4.184280 14 6 0 -1.352905 8.342865 4.379061 15 6 0 -1.366164 7.118964 3.456170 16 6 0 -1.476039 7.894212 5.808497 17 6 0 -2.183961 7.277368 8.050538 18 6 0 -0.864695 7.031790 7.769194 19 6 0 2.980428 4.692418 11.260081 20 6 0 0.122873 6.437171 8.679380 21 6 0 -0.115390 6.360262 10.059252 22 6 0 0.815462 5.786615 10.908683 23 6 0 2.015176 5.282115 10.387266 24 6 0 2.268695 5.360157 9.011575 25 6 0 1.328058 5.933168 8.170868 26 6 0 0.069020 9.646630 2.734897 27 6 0 1.185420 9.289384 1.978348 28 6 0 1.299987 9.719848 0.665840 29 6 0 0.336206 10.505667 0.054434 30 6 0 -0.782284 10.869040 0.796879 31 6 0 -0.894953 10.438596 2.108463 32 1 0 4.000100 11.862387 6.079631 33 1 0 0.813078 12.606165 3.508438 34 1 0 0.897910 7.979766 5.329479 35 1 0 -2.211508 8.977340 4.142494 36 1 0 -2.733955 7.070024 8.957335 37 1 0 -1.029282 6.766926 10.479613 38 1 0 0.623736 5.734088 11.974927 39 1 0 3.197081 4.969531 8.608824 40 1 0 1.518913 5.987285 7.104937 41 1 0 1.958325 8.675353 2.423474 42 1 0 0.459787 10.823364 -0.974726 43 1 0 -1.569056 11.481930 0.371085 44 1 0 -0.941551 11.084410 4.839240 45 1 0 -0.251315 10.109642 6.148734 46 1 0 -0.485290 6.498880 3.638159 47 1 0 -2.260638 6.517199 3.635760 48 1 0 -1.365689 7.427311 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916348 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634434 4.241110 4.792580 0.000000 5 N 5.441381 3.879052 5.595336 2.844278 0.000000 6 N 5.931227 5.179522 6.185470 3.081466 1.348543 7 N 7.626785 5.319527 5.638917 4.495705 2.190271 8 N 2.553702 5.260923 7.401869 2.757460 4.375177 9 N 9.342806 12.683420 13.135877 9.004152 10.161687 10 C 7.211636 5.837835 6.159986 4.060483 2.081029 11 C 6.590643 4.012439 5.246329 3.808648 1.344522 12 C 4.083907 3.009983 5.825426 2.419677 1.444825 13 C 4.031217 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437448 3.842884 15 C 3.712551 3.806203 5.595033 2.957313 5.049743 16 C 1.734623 4.225018 7.157536 2.930451 4.262395 17 C 1.713046 6.333865 9.519655 4.973065 5.919747 18 C 2.540639 6.346785 8.770157 4.068364 5.337642 19 C 8.183165 11.567600 12.236830 7.970188 9.162861 20 C 3.979676 7.629916 9.467178 4.744726 6.048306 21 C 4.695248 8.721911 10.824736 6.068921 7.046819 22 C 6.069246 9.946392 11.620035 6.954916 7.955417 23 C 6.759229 10.210641 11.198752 6.757107 7.996385 24 C 6.292592 9.301327 9.893004 5.599131 7.131994 25 C 4.977815 7.982391 8.956422 4.461158 6.108890 26 C 5.260877 2.372472 3.623992 2.357430 3.010320 27 C 6.418400 3.621675 2.346598 2.648090 3.654738 28 C 7.588176 4.075548 1.343050 4.033167 4.670765 29 C 7.835390 3.614981 2.350891 4.945814 5.143079 30 C 6.922489 2.342247 3.607710 4.796000 4.704779 31 C 5.602181 1.352672 4.066159 3.684594 3.674996 32 H 7.998980 6.912952 6.801794 4.784026 3.123134 33 H 6.771955 3.404833 5.057444 4.299502 2.134907 34 H 4.096820 4.775338 5.736814 0.977314 3.240277 35 H 2.843562 2.286118 6.225202 3.355306 4.111166 36 H 2.447719 7.244506 10.599482 6.036816 6.843476 37 H 4.419105 8.734621 11.356656 6.573150 7.301757 38 H 6.765908 10.809676 12.669611 7.977228 8.806534 39 H 7.118196 9.739917 9.729621 5.785952 7.456360 40 H 4.922002 7.361015 7.944938 3.610105 5.607069 41 H 6.555292 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112034 43 H 7.364209 2.554670 4.507669 5.765411 5.434791 44 H 4.146797 2.310692 6.149882 3.359350 2.072128 45 H 3.494261 3.840548 6.765634 2.719232 2.043495 46 H 4.204413 4.648733 5.471388 2.622366 5.176810 47 H 3.462216 4.386494 6.569987 3.940045 5.954572 48 H 4.608840 3.468010 4.877595 3.358152 5.253475 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442322 6.430790 0.000000 9 N 9.176377 11.265814 7.627323 0.000000 10 C 1.320824 1.357194 5.736146 9.952865 0.000000 11 C 2.201439 1.321502 5.663096 11.335833 2.085608 12 C 2.431695 3.599831 3.369529 10.035434 3.470162 13 C 3.293634 4.409101 2.965392 10.001755 4.286428 14 C 4.606402 5.891172 2.475586 10.044272 5.723955 15 C 5.734117 6.925394 3.169170 10.357324 6.776803 16 C 4.710960 6.426962 1.304380 8.888125 5.982034 17 C 6.029200 8.036128 2.305425 7.756022 7.344968 18 C 5.241753 7.365712 1.377540 6.858431 6.547670 19 C 8.243810 10.390868 6.482208 1.162479 9.105164 20 C 5.630241 7.867180 2.461140 5.389748 6.854077 21 C 6.547425 8.799039 3.730689 4.829851 7.727826 22 C 7.270571 9.521322 4.875023 3.508336 8.343749 23 C 7.190354 9.401636 5.085704 2.591206 8.170473 24 C 6.363449 8.533000 4.248314 3.508903 7.345077 25 C 5.530811 7.726959 2.867742 4.831009 6.645715 26 C 4.018077 4.363504 4.421554 11.335315 4.647522 27 C 4.390325 4.473169 5.177617 11.501023 4.770032 28 C 5.474353 5.047073 6.526876 12.814195 5.615351 29 C 6.166022 5.501317 7.202012 13.905228 6.287943 30 C 5.907633 5.408163 6.683548 13.778274 6.194974 31 C 4.902434 4.858710 5.358714 12.559589 5.424194 32 H 2.100209 2.150289 6.356995 9.658091 1.081901 33 H 3.230214 2.148926 6.155771 12.279138 3.145715 34 H 3.253736 5.037936 1.905806 8.155855 4.394669 35 H 5.082962 6.123449 3.320573 10.941009 6.138305 36 H 6.899129 8.925810 3.349426 7.712848 8.199196 37 H 6.919614 9.125000 4.072025 5.633692 8.124365 38 H 8.103925 10.335540 5.833615 3.490935 9.145873 39 H 6.619719 8.676817 4.888206 3.492331 7.480747 40 H 5.115334 7.205812 2.520771 5.645355 6.206843 41 H 4.181899 4.544954 4.920268 10.692399 4.576220 42 H 7.113278 6.226659 8.275347 14.906665 7.112558 43 H 6.704516 6.077655 7.445161 14.691760 6.963790 44 H 3.259600 3.955546 4.080064 10.965160 4.116279 45 H 2.520738 4.186082 2.760407 9.208934 3.749351 46 H 5.634851 6.959443 2.985554 9.629294 6.662826 47 H 6.634150 7.914828 3.468623 10.540050 7.738669 48 H 6.076904 6.932245 4.175802 11.318454 6.976684 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541636 1.563887 0.000000 15 C 5.883194 3.914314 2.559903 1.532918 0.000000 16 C 5.445184 2.965562 2.518998 1.503243 2.479219 17 C 7.206954 4.782681 4.811614 3.912248 4.669272 18 C 6.669421 4.379719 4.263871 3.667461 4.342954 19 C 10.374494 8.959077 8.918727 8.913584 9.256458 20 C 7.386161 5.359541 5.275984 4.929740 5.473937 21 C 8.379390 6.405347 6.522821 6.142209 6.763191 22 C 9.258863 7.483811 7.588402 7.339768 7.878743 23 C 9.256719 7.670926 7.619978 7.537286 7.927645 24 C 8.367829 6.824730 6.587824 6.593384 6.867905 25 C 7.390191 5.626442 5.332672 5.231826 5.558176 26 C 3.299742 2.514497 1.523586 2.534748 2.994843 27 C 3.724037 3.582629 2.532698 3.619726 3.661319 28 C 4.385381 4.722796 3.806958 4.766752 4.653911 29 C 4.687412 5.081946 4.350881 5.121836 5.093096 30 C 4.351611 4.392888 3.848361 4.420316 4.634201 31 C 3.660614 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211544 6.628246 7.627542 33 H 1.081162 2.855913 3.585496 4.860575 5.904337 34 H 4.397150 2.661771 1.921872 2.470082 3.062074 35 H 4.899175 2.735812 2.167487 1.093491 2.153882 36 H 8.125451 5.740507 5.870898 4.948537 5.668868 37 H 8.625150 6.561817 6.816825 6.309125 7.040324 38 H 10.098541 8.346821 8.551258 8.271035 8.857021 39 H 8.614973 7.279915 6.928038 7.069134 7.210625 40 H 6.837101 5.136364 4.614025 4.607223 4.787261 41 H 4.018560 3.823988 2.724626 3.859937 3.813271 42 H 5.519593 6.129948 5.434746 6.172662 6.057187 43 H 4.996915 5.073692 4.697673 5.095519 5.347372 44 H 2.718994 1.091202 2.188457 2.810168 4.221130 45 H 3.299630 1.091391 2.176350 2.732534 4.175756 46 H 6.068703 4.220177 2.783011 2.168403 1.092503 47 H 6.834473 4.707049 3.511151 2.170146 1.092913 48 H 5.862977 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715883 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942210 3.762445 2.451167 2.423812 25 C 4.158058 3.762397 2.485252 3.716588 1.401812 26 C 3.860724 6.240622 5.749205 10.281016 6.755768 27 C 4.868255 7.229968 6.544739 10.512122 7.359888 28 C 6.122596 8.522755 7.897413 11.846386 8.739472 29 C 6.573672 8.983921 8.545613 12.897763 9.538755 30 C 5.869175 8.214644 7.958923 12.719562 9.088156 31 C 4.527891 6.852967 6.606899 11.479950 7.760432 32 H 6.768163 7.946666 7.060844 8.904227 7.157133 33 H 5.721261 7.616364 7.214057 11.287727 8.079078 34 H 2.423306 4.170786 3.155574 7.093347 3.768569 35 H 2.118879 4.261863 4.330361 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737561 2.728298 4.581538 2.162646 38 H 6.862948 5.066134 4.646251 2.673963 3.406732 39 H 6.183336 5.881616 4.632053 2.674489 3.407301 40 H 3.779797 4.033578 2.685855 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746492 6.893091 42 H 7.638028 10.050815 9.622184 13.915194 10.609145 43 H 6.515046 8.776699 8.662095 13.614900 9.866102 44 H 3.376759 5.133185 5.001427 9.872522 6.121805 45 H 2.554180 3.920938 3.532039 8.118889 4.475626 46 H 2.763857 4.791724 4.182510 8.565524 5.078147 47 H 2.689340 4.480402 4.393033 9.430211 5.579035 48 H 3.434343 5.703701 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029969 9.070152 9.021932 7.912592 6.702593 27 C 8.693266 9.599851 9.351823 8.128874 7.044986 28 C 10.076026 10.982755 10.710325 9.465547 8.406258 29 C 10.839036 11.845414 11.699223 10.509098 9.368458 30 C 10.323051 11.429453 11.446179 10.350724 9.120969 31 C 8.969703 10.100015 10.178247 9.135215 7.873589 32 H 7.940278 8.389080 8.111450 7.339827 6.831451 33 H 9.098710 10.063294 10.119536 9.214552 8.156736 34 H 5.101012 5.995350 5.840103 4.722206 3.528042 35 H 6.800797 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287068 4.290795 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244092 9.036023 8.656747 7.381730 6.399168 42 H 11.916324 12.911651 12.736542 11.525839 10.407199 43 H 11.054646 12.213251 12.312932 11.263325 10.000932 44 H 7.088628 8.245718 8.555083 7.776961 6.541113 45 H 5.419269 6.517951 6.812279 6.091298 4.901671 46 H 6.433232 7.420228 7.299540 6.144487 4.914642 47 H 6.774066 7.930419 8.086460 7.124113 5.812661 48 H 7.825989 8.928258 8.927681 7.816093 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385002 32 H 5.616958 5.600294 6.417960 7.181073 7.194817 33 H 3.148147 3.671627 4.080229 4.070582 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039805 4.996902 5.053599 4.100530 36 H 7.294814 8.306222 9.593912 10.024529 9.210569 37 H 8.335442 9.139978 10.509775 11.159171 10.518730 38 H 10.049570 10.624840 12.009956 12.843239 12.381171 39 H 8.134067 8.165239 9.447511 10.583525 10.567215 40 H 5.881348 6.107126 7.445933 8.457196 8.301725 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051226 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651460 4.732497 5.438040 5.221052 47 H 4.004023 4.723065 5.635196 5.956288 5.402157 48 H 2.662845 3.187465 3.923784 4.232162 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462112 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026038 4.972621 0.000000 35 H 2.829464 7.117589 4.766395 3.474561 0.000000 36 H 7.850876 8.751881 8.539367 5.213388 5.205142 37 H 9.141955 8.403466 9.278377 5.631068 6.814886 38 H 11.035666 9.149339 10.906087 7.019987 8.938921 39 H 9.429215 7.386009 9.487655 5.010170 8.078582 40 H 7.113766 6.459440 7.565883 2.740051 5.624282 41 H 3.368894 5.262463 4.235566 3.170676 4.520369 42 H 3.389605 7.960988 4.837556 6.929719 6.060492 43 H 2.135754 7.984218 4.096516 6.552614 4.572662 44 H 2.806490 5.154001 2.676844 3.641808 2.556950 45 H 4.104420 4.599068 3.786387 2.555047 3.024808 46 H 4.246075 7.405857 6.245119 2.639475 3.062180 47 H 4.424374 8.587222 6.821983 3.870945 2.512267 48 H 3.062524 7.870433 5.725285 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305452 0.000000 38 H 4.707938 2.456662 0.000000 39 H 6.301644 4.959094 4.305496 0.000000 40 H 4.763464 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801663 10.082779 7.316160 5.416170 42 H 11.087533 12.242299 13.914781 11.558744 9.475778 43 H 9.723456 11.167137 13.133742 11.532031 9.223418 44 H 6.023846 7.103673 9.055060 8.290343 6.096552 45 H 4.826077 5.525893 7.338646 6.660647 4.587141 46 H 5.803132 6.868280 8.444913 6.372305 4.036968 47 H 5.371109 6.958227 8.858589 7.544093 5.157616 48 H 6.700435 8.105736 9.917367 8.081576 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986158 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772392 0.000000 46 H 3.490523 6.393203 6.056328 4.762127 4.404013 47 H 4.891515 6.870251 5.982052 4.903853 4.822661 48 H 3.550623 5.129057 4.541985 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595656222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000001 0.000005 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000035 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3131 1505. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000033 0.000000629 0.000000238 2 9 0.000000335 0.000001074 0.000000638 3 9 -0.000000315 0.000000472 -0.000000056 4 8 -0.000000178 -0.000000006 -0.000000073 5 7 0.000000696 -0.000000239 0.000000449 6 7 0.000000558 -0.000000488 0.000000123 7 7 0.000001047 -0.000000332 0.000000448 8 7 -0.000000147 0.000000052 -0.000000089 9 7 -0.000000402 -0.000002071 -0.000001079 10 6 0.000000823 -0.000000782 0.000000389 11 6 0.000000680 -0.000000113 0.000000670 12 6 0.000000498 0.000000253 0.000000417 13 6 0.000000100 0.000000350 0.000000202 14 6 -0.000000185 0.000000595 0.000000111 15 6 -0.000000526 0.000000816 -0.000000085 16 6 -0.000000135 0.000000410 0.000000127 17 6 -0.000000094 0.000000094 -0.000000012 18 6 -0.000000126 -0.000000056 -0.000000256 19 6 -0.000000581 -0.000001602 -0.000001126 20 6 -0.000000215 -0.000000549 -0.000000375 21 6 -0.000000049 -0.000000664 -0.000000289 22 6 -0.000000052 -0.000001184 -0.000000553 23 6 -0.000000292 -0.000001338 -0.000000700 24 6 -0.000000441 -0.000001128 -0.000000657 25 6 -0.000000383 -0.000000843 -0.000000586 26 6 0.000000018 0.000000558 0.000000220 27 6 -0.000000165 0.000000429 0.000000077 28 6 -0.000000170 0.000000637 0.000000110 29 6 -0.000000033 0.000000981 0.000000361 30 6 0.000000120 0.000001132 0.000000564 31 6 0.000000159 0.000000896 0.000000452 32 1 0.000000926 -0.000001024 0.000000253 33 1 0.000000836 0.000000245 0.000000679 34 1 -0.000000138 -0.000000136 -0.000000162 35 1 -0.000000026 0.000000850 0.000000309 36 1 -0.000000044 0.000000102 0.000000034 37 1 0.000000039 -0.000000570 -0.000000191 38 1 -0.000000074 -0.000001260 -0.000000566 39 1 -0.000000603 -0.000001265 -0.000000919 40 1 -0.000000474 -0.000000571 -0.000000569 41 1 -0.000000263 0.000000139 -0.000000128 42 1 -0.000000049 0.000001138 0.000000399 43 1 0.000000249 0.000001405 0.000000722 44 1 0.000000571 0.000000391 0.000000594 45 1 0.000000472 0.000000085 0.000000317 46 1 -0.000000681 0.000000533 -0.000000281 47 1 -0.000000682 0.000000979 -0.000000117 48 1 -0.000000568 0.000000978 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000035 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= -6.64D-11 DEPred=-3.83D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.59807908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82493 -0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.838707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976622 6.695420 2 9 0 -1.994688 10.815163 2.800204 3 9 0 2.387069 9.360039 -0.035992 4 8 0 1.081031 8.426378 4.479689 5 7 0 1.111805 11.204129 5.090491 6 7 0 2.122537 10.931637 5.940630 7 7 0 2.691113 12.623247 4.552739 8 7 0 -0.489728 7.380866 6.490459 9 7 0 3.765541 4.212368 11.970364 10 6 0 3.042682 11.807415 5.578796 11 6 0 1.467804 12.209647 4.271995 12 6 0 -0.110348 10.433934 5.116218 13 6 0 -0.055249 9.193683 4.184282 14 6 0 -1.352906 8.342866 4.379060 15 6 0 -1.366165 7.118967 3.456167 16 6 0 -1.476041 7.894210 5.808496 17 6 0 -2.183968 7.277347 8.050530 18 6 0 -0.864698 7.031783 7.769191 19 6 0 2.980429 4.692430 11.260086 20 6 0 0.122871 6.437169 8.679379 21 6 0 -0.115390 6.360268 10.059252 22 6 0 0.815462 5.786625 10.908685 23 6 0 2.015176 5.282123 10.387269 24 6 0 2.268693 5.360157 9.011577 25 6 0 1.328056 5.933163 8.170868 26 6 0 0.069021 9.646632 2.734899 27 6 0 1.185419 9.289383 1.978348 28 6 0 1.299985 9.719848 0.665841 29 6 0 0.336206 10.505671 0.054437 30 6 0 -0.782282 10.869047 0.796884 31 6 0 -0.894950 10.438601 2.108468 32 1 0 4.000112 11.862377 6.079612 33 1 0 0.813069 12.606174 3.508450 34 1 0 0.897910 7.979763 5.329479 35 1 0 -2.211508 8.977342 4.142494 36 1 0 -2.733964 7.069993 8.957324 37 1 0 -1.029281 6.766935 10.479611 38 1 0 0.623738 5.734104 11.974930 39 1 0 3.197079 4.969529 8.608828 40 1 0 1.518910 5.987274 7.104937 41 1 0 1.958322 8.675349 2.423472 42 1 0 0.459786 10.823368 -0.974723 43 1 0 -1.569053 11.481940 0.371092 44 1 0 -0.941548 11.084408 4.839248 45 1 0 -0.251308 10.109638 6.148737 46 1 0 -0.485292 6.498881 3.638156 47 1 0 -2.260640 6.517202 3.635756 48 1 0 -1.365689 7.427315 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879047 5.595336 2.844279 0.000000 6 N 5.931248 5.179516 6.185459 3.081462 1.348543 7 N 7.626801 5.319519 5.638919 4.495710 2.190271 8 N 2.553702 5.260921 7.401868 2.757459 4.375175 9 N 9.342805 12.683414 13.135878 9.004149 10.161678 10 C 7.211655 5.837828 6.159977 4.060483 2.081029 11 C 6.590656 4.012431 5.246338 3.808656 1.344522 12 C 4.083921 3.009982 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874924 2.437447 3.842884 15 C 3.712544 3.806205 5.595029 2.957311 5.049742 16 C 1.734623 4.225019 7.157535 2.930452 4.262399 17 C 1.713046 6.333869 9.519654 4.973067 5.919760 18 C 2.540638 6.346785 8.770156 4.068364 5.337646 19 C 8.183165 11.567595 12.236830 7.970186 9.162853 20 C 3.979676 7.629914 9.467177 4.744726 6.048306 21 C 4.695248 8.721905 10.824734 6.068917 7.046813 22 C 6.069245 9.946386 11.620033 6.954913 7.955409 23 C 6.759228 10.210636 11.198753 6.757105 7.996379 24 C 6.292591 9.301326 9.893006 5.599131 7.131992 25 C 4.977815 7.982392 8.956424 4.461160 6.108892 26 C 5.260880 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654737 28 C 7.588177 4.075548 1.343050 4.033168 4.670763 29 C 7.835391 3.614981 2.350891 4.945814 5.143077 30 C 6.922492 2.342247 3.607710 4.796000 4.704775 31 C 5.602185 1.352672 4.066159 3.684594 3.674992 32 H 7.999002 6.912945 6.801780 4.784023 3.123134 33 H 6.771964 3.404824 5.057464 4.299512 2.134907 34 H 4.096823 4.775338 5.736814 0.977314 3.240278 35 H 2.843564 2.286119 6.225200 3.355306 4.111166 36 H 2.447719 7.244512 10.599482 6.036819 6.843494 37 H 4.419105 8.734612 11.356652 6.573145 7.301750 38 H 6.765908 10.809668 12.669608 7.977224 8.806525 39 H 7.118195 9.739918 9.729625 5.785953 7.456359 40 H 4.922002 7.361019 7.944942 3.610110 5.607075 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112031 43 H 7.364213 2.554670 4.507669 5.765411 5.434786 44 H 4.146808 2.310692 6.149886 3.359350 2.072128 45 H 3.494280 3.840549 6.765634 2.719231 2.043495 46 H 4.204405 4.648734 5.471384 2.622363 5.176809 47 H 3.462205 4.386497 6.569981 3.940044 5.954572 48 H 4.608834 3.468013 4.877589 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442321 6.430791 0.000000 9 N 9.176368 11.265809 7.627323 0.000000 10 C 1.320824 1.357194 5.736147 9.952859 0.000000 11 C 2.201438 1.321502 5.663095 11.335827 2.085608 12 C 2.431695 3.599831 3.369524 10.035424 3.470162 13 C 3.293630 4.409101 2.965389 10.001751 4.286425 14 C 4.606402 5.891173 2.475586 10.044272 5.723955 15 C 5.734113 6.925393 3.169174 10.357329 6.776801 16 C 4.710965 6.426966 1.304381 8.888125 5.982039 17 C 6.029220 8.036144 2.305425 7.756021 7.344988 18 C 5.241762 7.365720 1.377540 6.858431 6.547679 19 C 8.243803 10.390864 6.482208 1.162479 9.105160 20 C 5.630244 7.867184 2.461140 5.389747 6.854083 21 C 6.547425 8.799037 3.730687 4.829850 7.727827 22 C 7.270568 9.521319 4.875022 3.508335 8.343747 23 C 7.190350 9.401634 5.085704 2.591206 8.170472 24 C 6.363448 8.533004 4.248316 3.508902 7.345079 25 C 5.530814 7.726966 2.867744 4.831009 6.645721 26 C 4.018070 4.363502 4.421552 11.335312 4.647515 27 C 4.390316 4.473170 5.177615 11.501022 4.770025 28 C 5.474343 5.047072 6.526874 12.814194 5.615342 29 C 6.166012 5.501312 7.202010 13.905226 6.287932 30 C 5.907624 5.408154 6.683546 13.778270 6.194963 31 C 4.902427 4.858703 5.358712 12.559585 5.424185 32 H 2.100209 2.150289 6.356996 9.658086 1.081901 33 H 3.230214 2.148926 6.155770 12.279131 3.145715 34 H 3.253733 5.037941 1.905805 8.155853 4.394670 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899155 8.925831 3.349426 7.712846 8.199222 37 H 6.919613 9.124995 4.072021 5.633692 8.124365 38 H 8.103920 10.335533 5.833614 3.490935 9.145869 39 H 6.619717 8.676823 4.888208 3.492330 7.480749 40 H 5.115340 7.205824 2.520775 5.645355 6.206853 41 H 4.181890 4.544959 4.920266 10.692399 4.576215 42 H 7.113267 6.226653 8.275346 14.906664 7.112546 43 H 6.704508 6.077645 7.445160 14.691756 6.963779 44 H 3.259601 3.955545 4.080057 10.965147 4.116280 45 H 2.520740 4.186082 2.760401 9.208920 3.749353 46 H 5.634846 6.959444 2.985557 9.629300 6.662823 47 H 6.634149 7.914828 3.468628 10.540058 7.738668 48 H 6.076898 6.932243 4.175804 11.318459 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379856 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883195 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965564 2.518998 1.503243 2.479218 17 C 7.206966 4.782691 4.811618 3.912248 4.669267 18 C 6.669425 4.379720 4.263871 3.667461 4.342953 19 C 10.374488 8.959067 8.918723 8.913584 9.256463 20 C 7.386162 5.359537 5.275983 4.929740 5.473939 21 C 8.379385 6.405339 6.522816 6.142207 6.763193 22 C 9.258856 7.483801 7.588397 7.339767 7.878746 23 C 9.256716 7.670918 7.619974 7.537286 7.927649 24 C 8.367830 6.824725 6.587823 6.593386 6.867910 25 C 7.390196 5.626440 5.332672 5.231828 5.558179 26 C 3.299744 2.514497 1.523586 2.534748 2.994841 27 C 3.724043 3.582629 2.532698 3.619724 3.661316 28 C 4.385386 4.722797 3.806959 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121835 5.093093 30 C 4.351608 4.392888 3.848361 4.420316 4.634200 31 C 3.660610 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211541 6.628245 7.627538 33 H 1.081162 2.855913 3.585501 4.860577 5.904341 34 H 4.397155 2.661770 1.921872 2.470083 3.062074 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125467 5.740519 5.870903 4.948537 5.668862 37 H 8.625140 6.561807 6.816818 6.309121 7.040325 38 H 10.098531 8.346809 8.551252 8.271033 8.857024 39 H 8.614977 7.279912 6.928039 7.069137 7.210630 40 H 6.837112 5.136367 4.614028 4.607226 4.787264 41 H 4.018570 3.823989 2.724626 3.859935 3.813266 42 H 5.519594 6.129949 5.434746 6.172661 6.057184 43 H 4.996909 5.073692 4.697673 5.095519 5.347372 44 H 2.718992 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068705 4.220177 2.783010 2.168403 1.092503 47 H 6.834474 4.707050 3.511151 2.170146 1.092913 48 H 5.862977 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942208 3.762445 2.451167 2.423812 25 C 4.158060 3.762396 2.485252 3.716588 1.401812 26 C 3.860724 6.240625 5.749205 10.281013 6.755767 27 C 4.868255 7.229969 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983922 8.545613 12.897761 9.538754 30 C 5.869175 8.214646 7.958923 12.719559 9.088155 31 C 4.527891 6.852970 6.606899 11.479946 7.760431 32 H 6.768169 7.946689 7.060856 8.904224 7.157141 33 H 5.721262 7.616371 7.214059 11.287721 8.079078 34 H 2.423307 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603772 2.939255 37 H 4.825936 2.737564 2.728297 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183338 5.881614 4.632053 2.674488 3.407301 40 H 3.779800 4.033576 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746491 6.893091 42 H 7.638027 10.050816 9.622183 13.915193 10.609144 43 H 6.515045 8.776701 8.662095 13.614897 9.866101 44 H 3.376757 5.133191 5.001424 9.872510 6.121799 45 H 2.554185 3.920952 3.532040 8.118876 4.475621 46 H 2.763856 4.791718 4.182510 8.565530 5.078149 47 H 2.689339 4.480394 4.393033 9.430218 5.579038 48 H 3.434342 5.703697 5.399227 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029965 9.070148 9.021930 7.912592 6.702595 27 C 8.693263 9.599848 9.351822 8.128875 7.044988 28 C 10.076023 10.982752 10.710325 9.465549 8.406260 29 C 10.839032 11.845411 11.699222 10.509100 9.368460 30 C 10.323046 11.429449 11.446177 10.350725 9.120971 31 C 8.969698 10.100010 10.178244 9.135215 7.873590 32 H 7.940283 8.389082 8.111450 7.339830 6.831458 33 H 9.098702 10.063286 10.119532 9.214554 8.156741 34 H 5.101009 5.995347 5.840101 4.722206 3.528043 35 H 6.800795 8.069979 8.397423 7.540836 6.166306 36 H 2.928290 4.248913 5.272148 5.287065 4.290792 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244089 9.036021 8.656747 7.381731 6.399170 42 H 11.916320 12.911648 12.736541 11.525841 10.407201 43 H 11.054641 12.213246 12.312929 11.263325 10.000933 44 H 7.088616 8.245705 8.555072 7.776955 6.541110 45 H 5.419259 6.517939 6.812268 6.091291 4.901667 46 H 6.433235 7.420233 7.299545 6.144492 4.914646 47 H 6.774070 7.930425 8.086467 7.124119 5.812665 48 H 7.825990 8.928261 8.927685 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616949 5.600283 6.417947 7.181058 7.194805 33 H 3.148155 3.671643 4.080244 4.070592 3.593793 34 H 3.193329 3.609411 4.993904 5.875524 5.631645 35 H 2.762260 4.039803 4.996901 5.053597 4.100529 36 H 7.294817 8.306224 9.593913 10.024531 9.210573 37 H 8.335435 9.139973 10.509770 11.159164 10.518723 38 H 10.049565 10.624836 12.009952 12.843234 12.381165 39 H 8.134069 8.165242 9.447515 10.583528 10.567218 40 H 5.881352 6.107131 7.445938 8.457200 8.301730 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991346 4.929890 4.986181 4.051228 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651457 4.732494 5.438038 5.221051 47 H 4.004022 4.723061 5.635192 5.956285 5.402156 48 H 2.662843 3.187460 3.923780 4.232159 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462102 0.000000 33 H 3.094456 4.161893 0.000000 34 H 4.431156 5.026038 4.972627 0.000000 35 H 2.829464 7.117589 4.766393 3.474561 0.000000 36 H 7.850880 8.751911 8.539377 5.213391 5.205144 37 H 9.141948 8.403470 9.278364 5.631063 6.814881 38 H 11.035660 9.149339 10.906075 7.019984 8.938918 39 H 9.429217 7.386010 9.487661 5.010172 8.078584 40 H 7.113770 6.459450 7.565894 2.740055 5.624285 41 H 3.368894 5.262453 4.235583 3.170677 4.520367 42 H 3.389605 7.960973 4.837566 6.929719 6.060490 43 H 2.135754 7.984205 4.096513 6.552614 4.572661 44 H 2.806492 5.154002 2.676840 3.641806 2.556950 45 H 4.104421 4.599070 3.786384 2.555044 3.024813 46 H 4.246075 7.405852 6.245125 2.639476 3.062180 47 H 4.424374 8.587220 6.821985 3.870946 2.512268 48 H 3.062524 7.870426 5.725289 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305460 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301640 4.959094 4.305496 0.000000 40 H 4.763460 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801658 10.082776 7.316164 5.416174 42 H 11.087534 12.242293 13.914776 11.558748 9.475782 43 H 9.723460 11.167129 13.133735 11.532034 9.223422 44 H 6.023855 7.103658 9.055045 8.290338 6.096554 45 H 4.826094 5.525882 7.338632 6.660641 4.587142 46 H 5.803124 6.868281 8.444917 6.372312 4.036971 47 H 5.371099 6.958230 8.858595 7.544100 5.157619 48 H 6.700429 8.105735 9.917369 8.081582 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477586 5.986162 4.529482 0.000000 45 H 4.562592 7.194356 6.082832 1.772391 0.000000 46 H 3.490518 6.393201 6.056329 4.762126 4.404013 47 H 4.891510 6.870248 5.982052 4.903852 4.822664 48 H 3.550618 5.129054 4.541985 4.412032 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595344712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000015 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2361 1274. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000000654 0.000000217 2 9 0.000000306 0.000001059 0.000000642 3 9 -0.000000336 0.000000501 -0.000000037 4 8 -0.000000097 -0.000000011 -0.000000093 5 7 0.000000747 -0.000000037 0.000000360 6 7 0.000000625 -0.000000518 0.000000241 7 7 0.000000878 -0.000000381 0.000000432 8 7 -0.000000282 0.000000022 -0.000000095 9 7 -0.000000422 -0.000002061 -0.000001096 10 6 0.000000826 -0.000000796 0.000000472 11 6 0.000000760 -0.000000122 0.000000548 12 6 0.000000487 0.000000160 0.000000444 13 6 0.000000007 0.000000322 0.000000148 14 6 -0.000000143 0.000000694 0.000000111 15 6 -0.000000537 0.000000756 -0.000000088 16 6 -0.000000006 0.000000260 0.000000059 17 6 -0.000000037 0.000000152 0.000000062 18 6 -0.000000115 -0.000000113 -0.000000230 19 6 -0.000000561 -0.000001620 -0.000001097 20 6 -0.000000234 -0.000000518 -0.000000370 21 6 -0.000000085 -0.000000739 -0.000000303 22 6 -0.000000038 -0.000001163 -0.000000602 23 6 -0.000000263 -0.000001357 -0.000000728 24 6 -0.000000481 -0.000001141 -0.000000618 25 6 -0.000000329 -0.000000758 -0.000000547 26 6 0.000000008 0.000000568 0.000000250 27 6 -0.000000123 0.000000414 0.000000045 28 6 -0.000000145 0.000000607 0.000000132 29 6 -0.000000050 0.000000996 0.000000360 30 6 0.000000141 0.000001113 0.000000516 31 6 0.000000138 0.000000940 0.000000474 32 1 0.000000912 -0.000001005 0.000000258 33 1 0.000000854 0.000000227 0.000000684 34 1 -0.000000155 -0.000000110 -0.000000150 35 1 -0.000000034 0.000000878 0.000000328 36 1 -0.000000020 0.000000154 0.000000056 37 1 0.000000021 -0.000000560 -0.000000184 38 1 -0.000000089 -0.000001258 -0.000000550 39 1 -0.000000606 -0.000001269 -0.000000938 40 1 -0.000000479 -0.000000580 -0.000000592 41 1 -0.000000246 0.000000154 -0.000000132 42 1 -0.000000050 0.000001136 0.000000410 43 1 0.000000247 0.000001394 0.000000726 44 1 0.000000576 0.000000452 0.000000544 45 1 0.000000443 -0.000000013 0.000000359 46 1 -0.000000696 0.000000539 -0.000000289 47 1 -0.000000686 0.000000990 -0.000000106 48 1 -0.000000572 0.000000988 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000030 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= 4.46D-11 DEPred=-3.84D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.56131544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.854839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976651 6.695434 2 9 0 -1.994693 10.815153 2.800193 3 9 0 2.387076 9.360036 -0.035988 4 8 0 1.081033 8.426388 4.479694 5 7 0 1.111800 11.204139 5.090486 6 7 0 2.122525 10.931658 5.940638 7 7 0 2.691112 12.623253 4.552733 8 7 0 -0.489726 7.380869 6.490463 9 7 0 3.765534 4.212331 11.970351 10 6 0 3.042672 11.807433 5.578803 11 6 0 1.467806 12.209649 4.271981 12 6 0 -0.110352 10.433944 5.116211 13 6 0 -0.055249 9.193688 4.184282 14 6 0 -1.352904 8.342869 4.379065 15 6 0 -1.366161 7.118966 3.456177 16 6 0 -1.476037 7.894219 5.808502 17 6 0 -2.183959 7.277374 8.050543 18 6 0 -0.864693 7.031794 7.769198 19 6 0 2.980424 4.692401 11.260076 20 6 0 0.122873 6.437171 8.679382 21 6 0 -0.115393 6.360250 10.059253 22 6 0 0.815457 5.786598 10.908681 23 6 0 2.015174 5.282104 10.387263 24 6 0 2.268696 5.360157 9.011574 25 6 0 1.328060 5.933173 8.170869 26 6 0 0.069021 9.646630 2.734897 27 6 0 1.185422 9.289383 1.978350 28 6 0 1.299988 9.719842 0.665841 29 6 0 0.336207 10.505657 0.054432 30 6 0 -0.782284 10.869031 0.796875 31 6 0 -0.894953 10.438591 2.108460 32 1 0 4.000097 11.862403 6.079628 33 1 0 0.813077 12.606166 3.508426 34 1 0 0.897910 7.979773 5.329484 35 1 0 -2.211508 8.977342 4.142496 36 1 0 -2.733953 7.070031 8.957340 37 1 0 -1.029287 6.766908 10.479615 38 1 0 0.623729 5.734061 11.974925 39 1 0 3.197084 4.969537 8.608823 40 1 0 1.518919 5.987299 7.104939 41 1 0 1.958328 8.675356 2.423479 42 1 0 0.459787 10.823350 -0.974730 43 1 0 -1.569057 11.481918 0.371078 44 1 0 -0.941551 11.084416 4.839234 45 1 0 -0.251317 10.109654 6.148732 46 1 0 -0.485287 6.498882 3.638169 47 1 0 -2.260635 6.517200 3.635768 48 1 0 -1.365686 7.427309 2.407837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916348 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634433 4.241110 4.792581 0.000000 5 N 5.441381 3.879053 5.595335 2.844277 0.000000 6 N 5.931226 5.179522 6.185470 3.081467 1.348543 7 N 7.626784 5.319529 5.638916 4.495705 2.190271 8 N 2.553702 5.260924 7.401868 2.757460 4.375182 9 N 9.342805 12.683426 13.135874 9.004153 10.161705 10 C 7.211634 5.837837 6.159986 4.060484 2.081029 11 C 6.590643 4.012441 5.246327 3.808648 1.344522 12 C 4.083907 3.009984 5.825425 2.419677 1.444825 13 C 4.031216 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002818 5.874927 2.437448 3.842884 15 C 3.712552 3.806201 5.595033 2.957313 5.049743 16 C 1.734623 4.225019 7.157536 2.930451 4.262396 17 C 1.713046 6.333867 9.519654 4.973064 5.919751 18 C 2.540639 6.346788 8.770156 4.068363 5.337649 19 C 8.183165 11.567606 12.236827 7.970190 9.162878 20 C 3.979676 7.629920 9.467176 4.744727 6.048317 21 C 4.695248 8.721919 10.824738 6.068924 7.046837 22 C 6.069246 9.946401 11.620035 6.954919 7.955437 23 C 6.759229 10.210646 11.198750 6.757108 7.996401 24 C 6.292592 9.301329 9.892998 5.599129 7.132003 25 C 4.977816 7.982392 8.956417 4.461156 6.108896 26 C 5.260877 2.372472 3.623992 2.357430 3.010319 27 C 6.418400 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670764 29 C 7.835390 3.614981 2.350891 4.945814 5.143079 30 C 6.922489 2.342247 3.607710 4.796000 4.704779 31 C 5.602181 1.352672 4.066159 3.684594 3.674996 32 H 7.998979 6.912954 6.801796 4.784027 3.123134 33 H 6.771956 3.404834 5.057440 4.299500 2.134907 34 H 4.096818 4.775337 5.736813 0.977314 3.240279 35 H 2.843562 2.286117 6.225203 3.355306 4.111166 36 H 2.447719 7.244508 10.599481 6.036815 6.843481 37 H 4.419105 8.734633 11.356660 6.573155 7.301779 38 H 6.765908 10.809687 12.669614 7.977232 8.806559 39 H 7.118196 9.739916 9.729612 5.785948 7.456364 40 H 4.922003 7.361011 7.944929 3.610099 5.607066 41 H 6.555292 4.510767 2.588742 2.249367 3.771509 42 H 8.869088 4.502731 2.595567 5.990168 6.112034 43 H 7.364209 2.554670 4.507669 5.765411 5.434792 44 H 4.146798 2.310692 6.149880 3.359349 2.072128 45 H 3.494260 3.840548 6.765634 2.719232 2.043495 46 H 4.204413 4.648731 5.471389 2.622366 5.176810 47 H 3.462218 4.386491 6.569986 3.940045 5.954571 48 H 4.608841 3.468008 4.877594 3.358152 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430795 0.000000 9 N 9.176399 11.265837 7.627323 0.000000 10 C 1.320824 1.357194 5.736151 9.952890 0.000000 11 C 2.201438 1.321502 5.663101 11.335853 2.085608 12 C 2.431695 3.599831 3.369535 10.035448 3.470162 13 C 3.293634 4.409101 2.965393 10.001759 4.286428 14 C 4.606403 5.891172 2.475586 10.044271 5.723955 15 C 5.734117 6.925394 3.169167 10.357315 6.776804 16 C 4.710960 6.426963 1.304380 8.888124 5.982034 17 C 6.029204 8.036132 2.305425 7.756021 7.344971 18 C 5.241760 7.365719 1.377540 6.858431 6.547676 19 C 8.243831 10.390889 6.482207 1.162479 9.105187 20 C 5.630253 7.867192 2.461140 5.389747 6.854089 21 C 6.547445 8.799059 3.730690 4.829850 7.727846 22 C 7.270594 9.521346 4.875024 3.508335 8.343773 23 C 7.190373 9.401654 5.085704 2.591205 8.170493 24 C 6.363461 8.533010 4.248314 3.508902 7.345088 25 C 5.530819 7.726965 2.867740 4.831008 6.645723 26 C 4.018078 4.363504 4.421555 11.335318 4.647523 27 C 4.390325 4.473168 5.177616 11.501023 4.770033 28 C 5.474353 5.047073 6.526875 12.814194 5.615352 29 C 6.166022 5.501318 7.202011 13.905229 6.287945 30 C 5.907634 5.408164 6.683548 13.778276 6.194976 31 C 4.902435 4.858711 5.358715 12.559592 5.424195 32 H 2.100209 2.150289 6.357000 9.658119 1.081901 33 H 3.230214 2.148926 6.155775 12.279155 3.145715 34 H 3.253739 5.037939 1.905805 8.155857 4.394673 35 H 5.082962 6.123450 3.320574 10.941009 6.138306 36 H 6.899133 8.925815 3.349426 7.712848 8.199200 37 H 6.919637 9.125024 4.072027 5.633691 8.124389 38 H 8.103952 10.335569 5.833616 3.490935 9.145902 39 H 6.619727 8.676823 4.888204 3.492330 7.480755 40 H 5.115333 7.205809 2.520768 5.645355 6.206841 41 H 4.181898 4.544952 4.920267 10.692398 4.576219 42 H 7.113279 6.226660 8.275347 14.906665 7.112559 43 H 6.704518 6.077657 7.445162 14.691763 6.963792 44 H 3.259600 3.955546 4.080070 10.965175 4.116279 45 H 2.520738 4.186082 2.760414 9.208950 3.749351 46 H 5.634851 6.959444 2.985549 9.629282 6.662827 47 H 6.634151 7.914828 3.468620 10.540039 7.738670 48 H 6.076904 6.932245 4.175799 11.318445 6.976685 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445185 2.965564 2.518998 1.503243 2.479218 17 C 7.206958 4.782686 4.811615 3.912248 4.669270 18 C 6.669427 4.379726 4.263873 3.667461 4.342950 19 C 10.374512 8.959090 8.918731 8.913583 9.256449 20 C 7.386172 5.359550 5.275987 4.929740 5.473932 21 C 8.379409 6.405363 6.522827 6.142211 6.763186 22 C 9.258884 7.483827 7.588409 7.339769 7.878736 23 C 9.256736 7.670939 7.619982 7.537286 7.927637 24 C 8.367837 6.824737 6.587824 6.593383 6.867898 25 C 7.390196 5.626447 5.332671 5.231824 5.558170 26 C 3.299741 2.514497 1.523586 2.534748 2.994842 27 C 3.724035 3.582628 2.532698 3.619726 3.661319 28 C 4.385379 4.722796 3.806959 4.766752 4.653911 29 C 4.687412 5.081946 4.350881 5.121835 5.093094 30 C 4.351612 4.392888 3.848361 4.420315 4.634198 31 C 3.660614 3.108406 2.562015 3.123686 3.613626 32 H 3.130601 4.456956 5.211545 6.628246 7.627543 33 H 1.081162 2.855913 3.585495 4.860575 5.904335 34 H 4.397152 2.661773 1.921872 2.470081 3.062072 35 H 4.899176 2.735812 2.167488 1.093491 2.153882 36 H 8.125456 5.740511 5.870899 4.948537 5.668866 37 H 8.625173 6.561836 6.816834 6.309128 7.040320 38 H 10.098567 8.346840 8.551266 8.271037 8.857013 39 H 8.614976 7.279919 6.928037 7.069131 7.210618 40 H 6.837098 5.136362 4.614020 4.607219 4.787256 41 H 4.018557 3.823988 2.724627 3.859938 3.813272 42 H 5.519593 6.129948 5.434746 6.172661 6.057185 43 H 4.996917 5.073693 4.697673 5.095518 5.347369 44 H 2.718994 1.091202 2.188457 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068702 4.220178 2.783012 2.168403 1.092503 47 H 6.834472 4.707049 3.511151 2.170146 1.092913 48 H 5.862976 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942210 3.762445 2.451166 2.423812 25 C 4.158057 3.762398 2.485252 3.716587 1.401812 26 C 3.860724 6.240623 5.749206 10.281018 6.755770 27 C 4.868255 7.229968 6.544738 10.512122 7.359888 28 C 6.122596 8.522755 7.897413 11.846385 8.739472 29 C 6.573672 8.983921 8.545613 12.897763 9.538756 30 C 5.869175 8.214645 7.958924 12.719564 9.088158 31 C 4.527891 6.852968 6.606901 11.479953 7.760435 32 H 6.768163 7.946669 7.060851 8.904252 7.157146 33 H 5.721262 7.616369 7.214064 11.287743 8.079088 34 H 2.423304 4.170785 3.155573 7.093349 3.768570 35 H 2.118879 4.261863 4.330362 9.796776 5.699574 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825941 2.737560 2.728299 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183334 5.881617 4.632053 2.674489 3.407301 40 H 3.779795 4.033580 2.685855 4.591070 2.151789 41 H 4.885020 7.125780 6.264779 9.746490 6.893090 42 H 7.638027 10.050815 9.622184 13.915194 10.609145 43 H 6.515045 8.776700 8.662096 13.614904 9.866104 44 H 3.376761 5.133191 5.001434 9.872536 6.121816 45 H 2.554182 3.920944 3.532048 8.118904 4.475638 46 H 2.763856 4.791720 4.182505 8.565512 5.078139 47 H 2.689339 4.480399 4.393029 9.430200 5.579028 48 H 3.434342 5.703699 5.399224 10.233794 6.521385 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789240 2.410066 1.385614 0.000000 26 C 8.029974 9.070158 9.021934 7.912590 6.702591 27 C 8.693269 9.599854 9.351823 8.128870 7.044983 28 C 10.076029 10.982757 10.710325 9.465543 8.406253 29 C 10.839040 11.845418 11.699224 10.509095 9.368454 30 C 10.323057 11.429459 11.446182 10.350723 9.120967 31 C 8.969709 10.100022 10.178250 9.135215 7.873588 32 H 7.940300 8.389106 8.111472 7.339841 6.831459 33 H 9.098728 10.063314 10.119551 9.214559 8.156740 34 H 5.101015 5.995353 5.840105 4.722205 3.528040 35 H 6.800800 8.069983 8.397424 7.540834 6.166303 36 H 2.928286 4.248911 5.272150 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873831 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244094 9.036025 8.656746 7.381725 6.399164 42 H 11.916328 12.911655 12.736543 11.525836 10.407195 43 H 11.054653 12.213258 12.312935 11.263324 10.000930 44 H 7.088645 8.245736 8.555097 7.776969 6.541119 45 H 5.419287 6.517970 6.812294 6.091309 4.901679 46 H 6.433224 7.420218 7.299529 6.144477 4.914634 47 H 6.774057 7.930409 8.086451 7.124105 5.812655 48 H 7.825984 8.928252 8.927674 7.816085 6.534619 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616959 5.600295 6.417962 7.181075 7.194820 33 H 3.148146 3.671624 4.080225 4.070580 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762262 4.039806 4.996903 5.053599 4.100530 36 H 7.294814 8.306222 9.593912 10.024529 9.210571 37 H 8.335450 9.139984 10.509781 11.159178 10.518739 38 H 10.049577 10.624845 12.009961 12.843246 12.381179 39 H 8.134063 8.165233 9.447504 10.583518 10.567211 40 H 5.881341 6.107118 7.445925 8.457188 8.301718 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741663 3.991342 4.929885 4.986177 4.051225 45 H 3.459953 4.486552 5.711444 6.135348 5.431478 46 H 3.321366 3.651460 4.732496 5.438039 5.221050 47 H 4.004022 4.723065 5.635195 5.956286 5.402154 48 H 2.662843 3.187464 3.923783 4.232160 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462114 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026042 4.972621 0.000000 35 H 2.829464 7.117590 4.766395 3.474560 0.000000 36 H 7.850878 8.751885 8.539372 5.213387 5.205143 37 H 9.141965 8.403491 9.278400 5.631072 6.814891 38 H 11.035675 9.149370 10.906112 7.019992 8.938925 39 H 9.429212 7.386018 9.487657 5.010168 8.078580 40 H 7.113760 6.459440 7.565879 2.740045 5.624279 41 H 3.368894 5.262463 4.235561 3.170676 4.520370 42 H 3.389605 7.960991 4.837555 6.929718 6.060492 43 H 2.135754 7.984221 4.096517 6.552613 4.572662 44 H 2.806490 5.154001 2.676844 3.641809 2.556950 45 H 4.104420 4.599067 3.786387 2.555050 3.024808 46 H 4.246074 7.405859 6.245118 2.639473 3.062180 47 H 4.424372 8.587223 6.821981 3.870943 2.512267 48 H 3.062521 7.870434 5.725283 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305448 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763467 4.299950 4.958049 2.472599 0.000000 41 H 8.202799 8.801667 10.082782 7.316153 5.416161 42 H 11.087533 12.242306 13.914787 11.558737 9.475769 43 H 9.723457 11.167147 13.133752 11.532027 9.223412 44 H 6.023852 7.103694 9.055081 8.290347 6.096551 45 H 4.826082 5.525914 7.338667 6.660654 4.587142 46 H 5.803128 6.868272 8.444902 6.372296 4.036961 47 H 5.371106 6.958219 8.858577 7.544086 5.157613 48 H 6.700433 8.105732 9.917360 8.081568 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477582 5.986157 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772392 0.000000 46 H 3.490525 6.393201 6.056326 4.762127 4.404014 47 H 4.891516 6.870249 5.982048 4.903853 4.822662 48 H 3.550624 5.129055 4.541982 4.412030 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592648264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000031 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2856 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 0.000000546 0.000000242 2 9 0.000000315 0.000001077 0.000000638 3 9 -0.000000315 0.000000473 -0.000000061 4 8 -0.000000142 0.000000013 -0.000000104 5 7 0.000000477 -0.000000299 0.000000480 6 7 0.000000683 -0.000000494 0.000000270 7 7 0.000001054 -0.000000480 0.000000630 8 7 -0.000000156 0.000000037 -0.000000229 9 7 -0.000000483 -0.000002014 -0.000001150 10 6 0.000000835 -0.000000608 0.000000187 11 6 0.000000873 -0.000000000 0.000000609 12 6 0.000000456 0.000000173 0.000000343 13 6 0.000000066 0.000000332 0.000000146 14 6 -0.000000153 0.000000601 0.000000179 15 6 -0.000000550 0.000000811 -0.000000079 16 6 -0.000000200 0.000000471 0.000000041 17 6 -0.000000128 0.000000155 -0.000000026 18 6 -0.000000181 -0.000000115 -0.000000052 19 6 -0.000000198 -0.000001843 -0.000000784 20 6 -0.000000187 -0.000000546 -0.000000302 21 6 -0.000000131 -0.000000713 -0.000000399 22 6 -0.000000275 -0.000001043 -0.000000503 23 6 -0.000000384 -0.000001289 -0.000000728 24 6 -0.000000430 -0.000001125 -0.000000936 25 6 -0.000000422 -0.000000724 -0.000000616 26 6 0.000000027 0.000000565 0.000000198 27 6 -0.000000176 0.000000425 0.000000068 28 6 -0.000000188 0.000000649 0.000000126 29 6 -0.000000000 0.000000976 0.000000353 30 6 0.000000126 0.000001140 0.000000555 31 6 0.000000178 0.000000894 0.000000466 32 1 0.000000858 -0.000001054 0.000000219 33 1 0.000000795 0.000000253 0.000000680 34 1 -0.000000137 -0.000000148 -0.000000130 35 1 0.000000014 0.000000864 0.000000340 36 1 -0.000000005 0.000000125 0.000000020 37 1 0.000000082 -0.000000570 -0.000000198 38 1 -0.000000050 -0.000001254 -0.000000512 39 1 -0.000000556 -0.000001307 -0.000000918 40 1 -0.000000482 -0.000000605 -0.000000566 41 1 -0.000000269 0.000000135 -0.000000129 42 1 -0.000000048 0.000001137 0.000000401 43 1 0.000000242 0.000001410 0.000000719 44 1 0.000000569 0.000000415 0.000000620 45 1 0.000000484 0.000000071 0.000000344 46 1 -0.000000680 0.000000536 -0.000000291 47 1 -0.000000677 0.000000973 -0.000000122 48 1 -0.000000571 0.000000975 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000035 Search for a local minimum. Step number 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= -4.87D-11 DEPred=-5.85D-12 R= 8.31D+00 Trust test= 8.31D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.69444923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000017 0.000004 NO Predicted change in Energy=-5.677881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976624 6.695421 2 9 0 -1.994689 10.815162 2.800202 3 9 0 2.387071 9.360041 -0.035990 4 8 0 1.081031 8.426378 4.479689 5 7 0 1.111804 11.204128 5.090492 6 7 0 2.122535 10.931637 5.940632 7 7 0 2.691113 12.623246 4.552741 8 7 0 -0.489729 7.380865 6.490458 9 7 0 3.765542 4.212367 11.970363 10 6 0 3.042680 11.807414 5.578799 11 6 0 1.467804 12.209647 4.271996 12 6 0 -0.110349 10.433934 5.116217 13 6 0 -0.055250 9.193682 4.184281 14 6 0 -1.352906 8.342865 4.379060 15 6 0 -1.366165 7.118966 3.456167 16 6 0 -1.476041 7.894209 5.808495 17 6 0 -2.183967 7.277350 8.050531 18 6 0 -0.864698 7.031784 7.769191 19 6 0 2.980430 4.692430 11.260085 20 6 0 0.122871 6.437170 8.679379 21 6 0 -0.115388 6.360272 10.059252 22 6 0 0.815464 5.786629 10.908684 23 6 0 2.015176 5.282123 10.387268 24 6 0 2.268692 5.360154 9.011576 25 6 0 1.328054 5.933161 8.170867 26 6 0 0.069020 9.646631 2.734899 27 6 0 1.185419 9.289384 1.978349 28 6 0 1.299986 9.719849 0.665841 29 6 0 0.336207 10.505671 0.054437 30 6 0 -0.782282 10.869047 0.796884 31 6 0 -0.894951 10.438600 2.108467 32 1 0 4.000110 11.862377 6.079616 33 1 0 0.813069 12.606174 3.508451 34 1 0 0.897909 7.979762 5.329479 35 1 0 -2.211509 8.977341 4.142494 36 1 0 -2.733962 7.069997 8.957326 37 1 0 -1.029278 6.766941 10.479612 38 1 0 0.623742 5.734109 11.974930 39 1 0 3.197077 4.969524 8.608826 40 1 0 1.518907 5.987270 7.104935 41 1 0 1.958323 8.675350 2.423473 42 1 0 0.459788 10.823369 -0.974723 43 1 0 -1.569052 11.481939 0.371091 44 1 0 -0.941549 11.084407 4.839246 45 1 0 -0.251310 10.109638 6.148737 46 1 0 -0.485292 6.498880 3.638156 47 1 0 -2.260640 6.517201 3.635755 48 1 0 -1.365689 7.427314 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916354 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441394 3.879049 5.595336 2.844279 0.000000 6 N 5.931244 5.179517 6.185459 3.081462 1.348543 7 N 7.626798 5.319521 5.638919 4.495710 2.190271 8 N 2.553702 5.260921 7.401868 2.757459 4.375175 9 N 9.342805 12.683414 13.135876 9.004148 10.161677 10 C 7.211652 5.837829 6.159977 4.060483 2.081029 11 C 6.590654 4.012433 5.246337 3.808655 1.344522 12 C 4.083918 3.009983 5.825427 2.419677 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874925 2.437447 3.842884 15 C 3.712545 3.806205 5.595030 2.957311 5.049742 16 C 1.734623 4.225019 7.157535 2.930452 4.262398 17 C 1.713046 6.333868 9.519654 4.973067 5.919757 18 C 2.540638 6.346785 8.770156 4.068363 5.337644 19 C 8.183165 11.567595 12.236829 7.970185 9.162852 20 C 3.979676 7.629914 9.467177 4.744725 6.048305 21 C 4.695248 8.721904 10.824733 6.068916 7.046809 22 C 6.069246 9.946386 11.620031 6.954911 7.955406 23 C 6.759228 10.210636 11.198751 6.757104 7.996378 24 C 6.292591 9.301327 9.893006 5.599131 7.131993 25 C 4.977815 7.982393 8.956424 4.461160 6.108893 26 C 5.260880 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670763 29 C 7.835391 3.614981 2.350891 4.945814 5.143077 30 C 6.922492 2.342247 3.607710 4.796000 4.704775 31 C 5.602185 1.352672 4.066159 3.684594 3.674993 32 H 7.998998 6.912946 6.801780 4.784023 3.123134 33 H 6.771963 3.404827 5.057462 4.299512 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240278 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244511 10.599482 6.036818 6.843490 37 H 4.419105 8.734611 11.356649 6.573143 7.301744 38 H 6.765908 10.809667 12.669606 7.977222 8.806520 39 H 7.118195 9.739919 9.729625 5.785954 7.456362 40 H 4.922002 7.361020 7.944943 3.610111 5.607078 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112031 43 H 7.364213 2.554670 4.507669 5.765411 5.434787 44 H 4.146806 2.310692 6.149884 3.359350 2.072128 45 H 3.494277 3.840549 6.765634 2.719231 2.043495 46 H 4.204406 4.648734 5.471386 2.622364 5.176809 47 H 3.462207 4.386496 6.569983 3.940044 5.954572 48 H 4.608836 3.468012 4.877590 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442321 6.430790 0.000000 9 N 9.176367 11.265806 7.627323 0.000000 10 C 1.320824 1.357194 5.736146 9.952857 0.000000 11 C 2.201438 1.321502 5.663095 11.335825 2.085608 12 C 2.431695 3.599831 3.369525 10.035424 3.470162 13 C 3.293630 4.409102 2.965389 10.001751 4.286425 14 C 4.606402 5.891173 2.475586 10.044272 5.723955 15 C 5.734113 6.925394 3.169173 10.357329 6.776801 16 C 4.710964 6.426966 1.304380 8.888125 5.982038 17 C 6.029216 8.036140 2.305425 7.756021 7.344984 18 C 5.241760 7.365717 1.377540 6.858431 6.547676 19 C 8.243801 10.390862 6.482208 1.162479 9.105157 20 C 5.630242 7.867181 2.461140 5.389747 6.854079 21 C 6.547420 8.799032 3.730687 4.829850 7.727821 22 C 7.270563 9.521314 4.875022 3.508335 8.343742 23 C 7.190348 9.401632 5.085704 2.591206 8.170469 24 C 6.363449 8.533004 4.248316 3.508902 7.345079 25 C 5.530815 7.726966 2.867744 4.831009 6.645722 26 C 4.018070 4.363503 4.421552 11.335312 4.647516 27 C 4.390316 4.473170 5.177615 11.501021 4.770025 28 C 5.474343 5.047072 6.526874 12.814192 5.615342 29 C 6.166012 5.501313 7.202010 13.905225 6.287933 30 C 5.907625 5.408156 6.683547 13.778270 6.194964 31 C 4.902428 4.858704 5.358713 12.559584 5.424186 32 H 2.100209 2.150289 6.356995 9.658083 1.081901 33 H 3.230214 2.148926 6.155770 12.279130 3.145715 34 H 3.253733 5.037940 1.905804 8.155852 4.394670 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899150 8.925826 3.349426 7.712846 8.199217 37 H 6.919606 9.124988 4.072021 5.633692 8.124356 38 H 8.103914 10.335527 5.833613 3.490935 9.145862 39 H 6.619720 8.676825 4.888208 3.492330 7.480752 40 H 5.115343 7.205827 2.520775 5.645355 6.206856 41 H 4.181890 4.544958 4.920266 10.692397 4.576215 42 H 7.113268 6.226654 8.275346 14.906663 7.112547 43 H 6.704509 6.077647 7.445160 14.691755 6.963780 44 H 3.259601 3.955545 4.080058 10.965148 4.116280 45 H 2.520740 4.186082 2.760402 9.208921 3.749353 46 H 5.634846 6.959445 2.985557 9.629300 6.662824 47 H 6.634149 7.914829 3.468627 10.540058 7.738668 48 H 6.076898 6.932244 4.175804 11.318458 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379856 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883196 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965564 2.518998 1.503243 2.479218 17 C 7.206963 4.782689 4.811617 3.912248 4.669268 18 C 6.669423 4.379719 4.263871 3.667461 4.342954 19 C 10.374487 8.959067 8.918723 8.913584 9.256462 20 C 7.386160 5.359537 5.275982 4.929740 5.473940 21 C 8.379380 6.405337 6.522815 6.142207 6.763194 22 C 9.258852 7.483799 7.588396 7.339766 7.878747 23 C 9.256714 7.670918 7.619974 7.537286 7.927649 24 C 8.367831 6.824727 6.587823 6.593386 6.867909 25 C 7.390197 5.626442 5.332673 5.231828 5.558178 26 C 3.299744 2.514497 1.523586 2.534748 2.994842 27 C 3.724043 3.582629 2.532698 3.619725 3.661317 28 C 4.385386 4.722797 3.806959 4.766751 4.653909 29 C 4.687414 5.081946 4.350881 5.121835 5.093094 30 C 4.351609 4.392888 3.848361 4.420316 4.634200 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211541 6.628245 7.627538 33 H 1.081162 2.855913 3.585501 4.860577 5.904341 34 H 4.397155 2.661771 1.921872 2.470083 3.062074 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125463 5.740516 5.870902 4.948538 5.668864 37 H 8.625135 6.561803 6.816816 6.309120 7.040326 38 H 10.098525 8.346806 8.551250 8.271033 8.857024 39 H 8.614979 7.279914 6.928040 7.069137 7.210629 40 H 6.837114 5.136370 4.614030 4.607226 4.787263 41 H 4.018569 3.823989 2.724626 3.859936 3.813267 42 H 5.519594 6.129948 5.434746 6.172661 6.057185 43 H 4.996911 5.073692 4.697673 5.095519 5.347372 44 H 2.718992 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068706 4.220177 2.783011 2.168403 1.092503 47 H 6.834474 4.707050 3.511151 2.170146 1.092913 48 H 5.862978 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942208 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860725 6.240624 5.749205 10.281012 6.755767 27 C 4.868255 7.229968 6.544738 10.512120 7.359887 28 C 6.122596 8.522756 7.897413 11.846385 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214646 7.958923 12.719558 9.088155 31 C 4.527892 6.852970 6.606899 11.479946 7.760431 32 H 6.768168 7.946684 7.060853 8.904221 7.157138 33 H 5.721262 7.616369 7.214058 11.287720 8.079076 34 H 2.423307 4.170788 3.155573 7.093344 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603772 2.939255 37 H 4.825936 2.737564 2.728297 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183338 5.881614 4.632053 2.674489 3.407301 40 H 3.779800 4.033576 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622183 13.915192 10.609144 43 H 6.515046 8.776701 8.662094 13.614896 9.866101 44 H 3.376758 5.133190 5.001424 9.872510 6.121799 45 H 2.554184 3.920949 3.532039 8.118877 4.475621 46 H 2.763856 4.791719 4.182510 8.565529 5.078149 47 H 2.689339 4.480397 4.393034 9.430218 5.579039 48 H 3.434342 5.703698 5.399227 10.233806 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029963 9.070147 9.021929 7.912592 6.702595 27 C 8.693261 9.599847 9.351821 8.128875 7.044988 28 C 10.076021 10.982751 10.710324 9.465549 8.406260 29 C 10.839031 11.845410 11.699221 10.509100 9.368460 30 C 10.323045 11.429448 11.446176 10.350725 9.120971 31 C 8.969697 10.100009 10.178243 9.135215 7.873591 32 H 7.940276 8.389075 8.111447 7.339830 6.831458 33 H 9.098699 10.063283 10.119531 9.214555 8.156742 34 H 5.101007 5.995345 5.840100 4.722206 3.528043 35 H 6.800794 8.069978 8.397423 7.540836 6.166306 36 H 2.928290 4.248914 5.272148 5.287065 4.290792 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036020 8.656746 7.381731 6.399170 42 H 11.916319 12.911647 12.736541 11.525841 10.407201 43 H 11.054640 12.213245 12.312928 11.263326 10.000933 44 H 7.088615 8.245704 8.555073 7.776957 6.541111 45 H 5.419257 6.517938 6.812269 6.091293 4.901669 46 H 6.433236 7.420233 7.299545 6.144491 4.914645 47 H 6.774072 7.930426 8.086467 7.124118 5.812665 48 H 7.825990 8.928261 8.927685 7.816096 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616950 5.600283 6.417947 7.181059 7.194806 33 H 3.148155 3.671642 4.080244 4.070592 3.593794 34 H 3.193330 3.609410 4.993904 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294816 8.306223 9.593913 10.024531 9.210572 37 H 8.335433 9.139971 10.509768 11.159162 10.518721 38 H 10.049563 10.624834 12.009950 12.843233 12.381163 39 H 8.134070 8.165242 9.447515 10.583528 10.567218 40 H 5.881353 6.107132 7.445939 8.457201 8.301730 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651458 4.732495 5.438039 5.221052 47 H 4.004022 4.723062 5.635193 5.956286 5.402156 48 H 2.662843 3.187461 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462103 0.000000 33 H 3.094457 4.161893 0.000000 34 H 4.431156 5.026037 4.972627 0.000000 35 H 2.829464 7.117589 4.766394 3.474561 0.000000 36 H 7.850880 8.751905 8.539374 5.213390 5.205144 37 H 9.141946 8.403461 9.278359 5.631061 6.814881 38 H 11.035658 9.149330 10.906071 7.019982 8.938918 39 H 9.429218 7.386013 9.487663 5.010172 8.078584 40 H 7.113771 6.459453 7.565897 2.740057 5.624285 41 H 3.368894 5.262453 4.235582 3.170676 4.520368 42 H 3.389605 7.960974 4.837566 6.929719 6.060491 43 H 2.135754 7.984207 4.096515 6.552614 4.572662 44 H 2.806492 5.154002 2.676840 3.641806 2.556950 45 H 4.104421 4.599070 3.786384 2.555046 3.024812 46 H 4.246076 7.405852 6.245126 2.639475 3.062180 47 H 4.424374 8.587220 6.821985 3.870946 2.512267 48 H 3.062524 7.870426 5.725290 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305460 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301640 4.959094 4.305496 0.000000 40 H 4.763459 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801656 10.082774 7.316164 5.416175 42 H 11.087535 12.242291 13.914774 11.558748 9.475783 43 H 9.723459 11.167128 13.133734 11.532034 9.223423 44 H 6.023853 7.103656 9.055043 8.290341 6.096556 45 H 4.826090 5.525878 7.338630 6.660644 4.587145 46 H 5.803125 6.868282 8.444918 6.372310 4.036969 47 H 5.371102 6.958233 8.858597 7.544098 5.157617 48 H 6.700431 8.105736 9.917370 8.081581 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772391 0.000000 46 H 3.490520 6.393202 6.056329 4.762126 4.404014 47 H 4.891511 6.870249 5.982052 4.903852 4.822664 48 H 3.550619 5.129055 4.541985 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595896526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000032 -0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 3.14D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1330 708. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 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 -0.000000139 0.000000661 0.000000195 2 9 0.000000308 0.000001064 0.000000651 3 9 -0.000000317 0.000000487 -0.000000048 4 8 -0.000000123 -0.000000036 -0.000000064 5 7 0.000000842 0.000000044 0.000000382 6 7 0.000000562 -0.000000549 0.000000180 7 7 0.000000904 -0.000000316 0.000000397 8 7 -0.000000263 0.000000031 -0.000000007 9 7 -0.000000471 -0.000002038 -0.000001139 10 6 0.000000851 -0.000000842 0.000000528 11 6 0.000000606 -0.000000215 0.000000513 12 6 0.000000444 0.000000214 0.000000438 13 6 0.000000042 0.000000338 0.000000163 14 6 -0.000000155 0.000000638 0.000000082 15 6 -0.000000542 0.000000768 -0.000000112 16 6 0.000000052 0.000000307 0.000000139 17 6 -0.000000003 0.000000163 0.000000080 18 6 -0.000000058 -0.000000120 -0.000000349 19 6 -0.000000377 -0.000001723 -0.000000931 20 6 -0.000000231 -0.000000530 -0.000000408 21 6 -0.000000079 -0.000000720 -0.000000331 22 6 -0.000000139 -0.000001138 -0.000000544 23 6 -0.000000355 -0.000001304 -0.000000815 24 6 -0.000000453 -0.000001113 -0.000000725 25 6 -0.000000388 -0.000000736 -0.000000547 26 6 0.000000012 0.000000557 0.000000247 27 6 -0.000000164 0.000000432 0.000000078 28 6 -0.000000164 0.000000617 0.000000133 29 6 -0.000000051 0.000000983 0.000000355 30 6 0.000000132 0.000001125 0.000000519 31 6 0.000000193 0.000000895 0.000000493 32 1 0.000000945 -0.000001003 0.000000277 33 1 0.000000881 0.000000227 0.000000713 34 1 -0.000000160 -0.000000075 -0.000000198 35 1 -0.000000041 0.000000883 0.000000322 36 1 -0.000000053 0.000000133 0.000000054 37 1 0.000000023 -0.000000579 -0.000000173 38 1 -0.000000073 -0.000001271 -0.000000536 39 1 -0.000000582 -0.000001284 -0.000000925 40 1 -0.000000466 -0.000000590 -0.000000561 41 1 -0.000000247 0.000000154 -0.000000137 42 1 -0.000000053 0.000001139 0.000000408 43 1 0.000000245 0.000001399 0.000000722 44 1 0.000000609 0.000000432 0.000000579 45 1 0.000000447 -0.000000012 0.000000325 46 1 -0.000000695 0.000000540 -0.000000287 47 1 -0.000000686 0.000000987 -0.000000105 48 1 -0.000000574 0.000000979 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000598 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 0.000000033 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= 4.18D-11 DEPred=-5.68D-12 R=-7.37D+00 Trust test=-7.37D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.66027734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971153D-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 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 -0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 -0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 0.00000 0.00000 -0.82493 D7 -2.92424 0.00000 0.00000 0.00000 0.00000 -2.92423 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13408 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0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000017 0.000004 NO Predicted change in Energy=-5.537004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976644 6.695431 2 9 0 -1.994692 10.815157 2.800196 3 9 0 2.387071 9.360032 -0.035990 4 8 0 1.081033 8.426387 4.479693 5 7 0 1.111804 11.204138 5.090486 6 7 0 2.122529 10.931655 5.940636 7 7 0 2.691116 12.623249 4.552731 8 7 0 -0.489726 7.380871 6.490464 9 7 0 3.765535 4.212338 11.970356 10 6 0 3.042677 11.807428 5.578800 11 6 0 1.467809 12.209647 4.271981 12 6 0 -0.110350 10.433944 5.116212 13 6 0 -0.055249 9.193689 4.184282 14 6 0 -1.352904 8.342870 4.379065 15 6 0 -1.366163 7.118968 3.456177 16 6 0 -1.476037 7.894219 5.808502 17 6 0 -2.183962 7.277367 8.050540 18 6 0 -0.864694 7.031792 7.769197 19 6 0 2.980425 4.692407 11.260080 20 6 0 0.122872 6.437170 8.679382 21 6 0 -0.115397 6.360244 10.059252 22 6 0 0.815453 5.786594 10.908682 23 6 0 2.015174 5.282108 10.387266 24 6 0 2.268700 5.360167 9.011577 25 6 0 1.328064 5.933181 8.170871 26 6 0 0.069020 9.646631 2.734898 27 6 0 1.185420 9.289382 1.978349 28 6 0 1.299985 9.719841 0.665840 29 6 0 0.336204 10.505657 0.054432 30 6 0 -0.782285 10.869034 0.796876 31 6 0 -0.894953 10.438594 2.108462 32 1 0 4.000103 11.862396 6.079623 33 1 0 0.813080 12.606166 3.508428 34 1 0 0.897910 7.979772 5.329483 35 1 0 -2.211508 8.977345 4.142497 36 1 0 -2.733957 7.070019 8.957336 37 1 0 -1.029295 6.766896 10.479612 38 1 0 0.623721 5.734052 11.974924 39 1 0 3.197091 4.969553 8.608828 40 1 0 1.518925 5.987311 7.104942 41 1 0 1.958325 8.675353 2.423476 42 1 0 0.459784 10.823350 -0.974730 43 1 0 -1.569058 11.481922 0.371081 44 1 0 -0.941549 11.084417 4.839237 45 1 0 -0.251313 10.109653 6.148733 46 1 0 -0.485289 6.498883 3.638167 47 1 0 -2.260638 6.517203 3.635768 48 1 0 -1.365688 7.427312 2.407836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441388 3.879052 5.595336 2.844277 0.000000 6 N 5.931233 5.179521 6.185470 3.081466 1.348543 7 N 7.626791 5.319527 5.638917 4.495704 2.190271 8 N 2.553702 5.260924 7.401868 2.757460 4.375180 9 N 9.342805 12.683424 13.135877 9.004154 10.161701 10 C 7.211642 5.837835 6.159986 4.060483 2.081029 11 C 6.590650 4.012439 5.246329 3.808648 1.344522 12 C 4.083914 3.009983 5.825426 2.419676 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002818 5.874925 2.437447 3.842884 15 C 3.712548 3.806202 5.595031 2.957313 5.049742 16 C 1.734623 4.225019 7.157535 2.930451 4.262397 17 C 1.713046 6.333869 9.519654 4.973066 5.919757 18 C 2.540639 6.346788 8.770156 4.068364 5.337650 19 C 8.183165 11.567605 12.236829 7.970191 9.162875 20 C 3.979676 7.629919 9.467177 4.744728 6.048317 21 C 4.695247 8.721920 10.824740 6.068927 7.046841 22 C 6.069245 9.946401 11.620038 6.954922 7.955439 23 C 6.759229 10.210645 11.198752 6.757109 7.996398 24 C 6.292592 9.301327 9.892998 5.599128 7.131996 25 C 4.977816 7.982390 8.956416 4.461154 6.108889 26 C 5.260878 2.372472 3.623992 2.357430 3.010319 27 C 6.418400 3.621675 2.346598 2.648090 3.654737 28 C 7.588176 4.075548 1.343050 4.033168 4.670765 29 C 7.835390 3.614981 2.350891 4.945814 5.143080 30 C 6.922490 2.342247 3.607710 4.796000 4.704779 31 C 5.602183 1.352672 4.066159 3.684594 3.674996 32 H 7.998987 6.912952 6.801795 4.784026 3.123134 33 H 6.771962 3.404833 5.057443 4.299501 2.134907 34 H 4.096819 4.775337 5.736813 0.977314 3.240278 35 H 2.843563 2.286118 6.225202 3.355306 4.111166 36 H 2.447718 7.244511 10.599481 6.036817 6.843489 37 H 4.419104 8.734635 11.356664 6.573159 7.301787 38 H 6.765907 10.809688 12.669618 7.977236 8.806563 39 H 7.118197 9.739913 9.729611 5.785945 7.456353 40 H 4.922004 7.361008 7.944926 3.610094 5.607055 41 H 6.555292 4.510767 2.588742 2.249367 3.771510 42 H 8.869089 4.502731 2.595567 5.990168 6.112035 43 H 7.364211 2.554670 4.507669 5.765411 5.434792 44 H 4.146804 2.310692 6.149882 3.359350 2.072128 45 H 3.494269 3.840548 6.765634 2.719232 2.043495 46 H 4.204409 4.648732 5.471386 2.622366 5.176809 47 H 3.462211 4.386492 6.569984 3.940045 5.954571 48 H 4.608838 3.468009 4.877592 3.358152 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442325 6.430793 0.000000 9 N 9.176394 11.265832 7.627323 0.000000 10 C 1.320824 1.357194 5.736149 9.952884 0.000000 11 C 2.201438 1.321502 5.663099 11.335849 2.085608 12 C 2.431694 3.599831 3.369533 10.035445 3.470162 13 C 3.293633 4.409100 2.965392 10.001759 4.286427 14 C 4.606402 5.891172 2.475586 10.044273 5.723955 15 C 5.734116 6.925393 3.169169 10.357319 6.776803 16 C 4.710961 6.426963 1.304380 8.888125 5.982035 17 C 6.029211 8.036138 2.305425 7.756021 7.344978 18 C 5.241762 7.365721 1.377540 6.858431 6.547678 19 C 8.243827 10.390885 6.482208 1.162479 9.105182 20 C 5.630253 7.867192 2.461140 5.389748 6.854089 21 C 6.547451 8.799064 3.730690 4.829850 7.727852 22 C 7.270597 9.521349 4.875024 3.508335 8.343777 23 C 7.190370 9.401651 5.085705 2.591206 8.170490 24 C 6.363452 8.533002 4.248314 3.508902 7.345079 25 C 5.530811 7.726957 2.867741 4.831009 6.645714 26 C 4.018077 4.363503 4.421554 11.335318 4.647522 27 C 4.390324 4.473168 5.177616 11.501024 4.770032 28 C 5.474353 5.047073 6.526875 12.814195 5.615351 29 C 6.166022 5.501318 7.202011 13.905230 6.287944 30 C 5.907633 5.408163 6.683548 13.778277 6.194974 31 C 4.902434 4.858709 5.358714 12.559592 5.424194 32 H 2.100209 2.150289 6.356998 9.658113 1.081901 33 H 3.230214 2.148926 6.155774 12.279152 3.145715 34 H 3.253737 5.037937 1.905805 8.155858 4.394671 35 H 5.082962 6.123450 3.320573 10.941010 6.138305 36 H 6.899142 8.925824 3.349426 7.712848 8.199210 37 H 6.919647 9.125035 4.072027 5.633691 8.124400 38 H 8.103958 10.335576 5.833617 3.490935 9.145909 39 H 6.619712 8.676809 4.888205 3.492330 7.480739 40 H 5.115319 7.205796 2.520768 5.645355 6.206827 41 H 4.181898 4.544953 4.920267 10.692400 4.576219 42 H 7.113279 6.226660 8.275346 14.906667 7.112559 43 H 6.704517 6.077656 7.445161 14.691763 6.963791 44 H 3.259600 3.955546 4.080067 10.965170 4.116279 45 H 2.520738 4.186082 2.760411 9.208946 3.749351 46 H 5.634850 6.959442 2.985552 9.629287 6.662826 47 H 6.634150 7.914827 3.468622 10.540043 7.738669 48 H 6.076903 6.932243 4.175801 11.318449 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787468 2.541637 1.563887 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965564 2.518998 1.503243 2.479218 17 C 7.206964 4.782690 4.811617 3.912248 4.669267 18 C 6.669429 4.379727 4.263873 3.667461 4.342950 19 C 10.374508 8.959087 8.918731 8.913584 9.256453 20 C 7.386171 5.359550 5.275987 4.929740 5.473933 21 C 8.379413 6.405365 6.522829 6.142211 6.763186 22 C 9.258886 7.483828 7.588410 7.339769 7.878737 23 C 9.256733 7.670936 7.619981 7.537286 7.927640 24 C 8.367830 6.824731 6.587822 6.593383 6.867902 25 C 7.390190 5.626442 5.332669 5.231825 5.558174 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724036 3.582629 2.532698 3.619725 3.661318 28 C 4.385380 4.722796 3.806959 4.766751 4.653909 29 C 4.687413 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660613 3.108406 2.562015 3.123686 3.613626 32 H 3.130601 4.456956 5.211544 6.628246 7.627542 33 H 1.081162 2.855913 3.585495 4.860575 5.904335 34 H 4.397151 2.661772 1.921872 2.470081 3.062073 35 H 4.899175 2.735812 2.167488 1.093491 2.153882 36 H 8.125463 5.740517 5.870902 4.948537 5.668863 37 H 8.625181 6.561841 6.816837 6.309128 7.040318 38 H 10.098572 8.346842 8.551268 8.271037 8.857014 39 H 8.614965 7.279911 6.928033 7.069132 7.210623 40 H 6.837087 5.136354 4.614016 4.607220 4.787261 41 H 4.018559 3.823988 2.724626 3.859937 3.813270 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996916 5.073693 4.697673 5.095518 5.347369 44 H 2.718994 1.091202 2.188457 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732535 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541134 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749207 10.281018 6.755770 27 C 4.868255 7.229968 6.544739 10.512124 7.359889 28 C 6.122595 8.522756 7.897413 11.846387 8.739473 29 C 6.573672 8.983922 8.545613 12.897765 9.538756 30 C 5.869174 8.214646 7.958924 12.719565 9.088158 31 C 4.527891 6.852970 6.606901 11.479953 7.760435 32 H 6.768164 7.946676 7.060854 8.904247 7.157146 33 H 5.721262 7.616374 7.214065 11.287740 8.079088 34 H 2.423305 4.170786 3.155574 7.093350 3.768571 35 H 2.118879 4.261864 4.330362 9.796777 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825941 2.737559 2.728298 4.581537 2.162646 38 H 6.862949 5.066132 4.646251 2.673963 3.406732 39 H 6.183335 5.881617 4.632053 2.674489 3.407301 40 H 3.779796 4.033580 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746492 6.893091 42 H 7.638027 10.050815 9.622184 13.915195 10.609145 43 H 6.515045 8.776701 8.662096 13.614904 9.866104 44 H 3.376761 5.133195 5.001434 9.872532 6.121814 45 H 2.554184 3.920950 3.532049 8.118900 4.475637 46 H 2.763856 4.791718 4.182505 8.565517 5.078141 47 H 2.689339 4.480395 4.393028 9.430204 5.579029 48 H 3.434342 5.703697 5.399224 10.233798 6.521386 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029976 9.070159 9.021935 7.912589 6.702590 27 C 8.693271 9.599856 9.351824 8.128870 7.044981 28 C 10.076031 10.982760 10.710326 9.465543 8.406253 29 C 10.839042 11.845420 11.699225 10.509095 9.368453 30 C 10.323058 11.429461 11.446182 10.350721 9.120966 31 C 8.969711 10.100023 10.178250 9.135213 7.873586 32 H 7.940306 8.389111 8.111468 7.339830 6.831450 33 H 9.098731 10.063316 10.119549 9.214553 8.156735 34 H 5.101017 5.995355 5.840105 4.722204 3.528038 35 H 6.800800 8.069983 8.397425 7.540834 6.166303 36 H 2.928285 4.248911 5.272150 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244096 9.036027 8.656747 7.381725 6.399163 42 H 11.916330 12.911657 12.736544 11.525835 10.407194 43 H 11.054654 12.213259 12.312935 11.263323 10.000929 44 H 7.088645 8.245735 8.555093 7.776963 6.541113 45 H 5.419289 6.517970 6.812291 6.091302 4.901672 46 H 6.433224 7.420220 7.299534 6.144483 4.914639 47 H 6.774056 7.930409 8.086454 7.124111 5.812660 48 H 7.825984 8.928253 8.927677 7.816090 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616958 5.600293 6.417961 7.181074 7.194818 33 H 3.148146 3.671626 4.080227 4.070582 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039805 4.996902 5.053599 4.100530 36 H 7.294816 8.306223 9.593912 10.024530 9.210572 37 H 8.335453 9.139987 10.509784 11.159181 10.518742 38 H 10.049580 10.624848 12.009964 12.843248 12.381181 39 H 8.134061 8.165231 9.447503 10.583517 10.567209 40 H 5.881338 6.107115 7.445922 8.457186 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651458 4.732494 5.438037 5.221049 47 H 4.004022 4.723063 5.635193 5.956285 5.402154 48 H 2.662843 3.187463 3.923781 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462113 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026040 4.972621 0.000000 35 H 2.829464 7.117590 4.766395 3.474560 0.000000 36 H 7.850879 8.751895 8.539379 5.213389 5.205143 37 H 9.141968 8.403503 9.278407 5.631076 6.814891 38 H 11.035677 9.149379 10.906116 7.019995 8.938925 39 H 9.429210 7.386000 9.487648 5.010165 8.078580 40 H 7.113757 6.459424 7.565870 2.740040 5.624279 41 H 3.368894 5.262462 4.235564 3.170676 4.520369 42 H 3.389605 7.960990 4.837556 6.929718 6.060491 43 H 2.135754 7.984219 4.096516 6.552613 4.572661 44 H 2.806491 5.154001 2.676844 3.641808 2.556950 45 H 4.104420 4.599067 3.786387 2.555049 3.024809 46 H 4.246074 7.405857 6.245118 2.639474 3.062180 47 H 4.424372 8.587222 6.821981 3.870944 2.512267 48 H 3.062521 7.870432 5.725283 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305446 0.000000 38 H 4.707935 2.456662 0.000000 39 H 6.301647 4.959094 4.305496 0.000000 40 H 4.763468 4.299950 4.958049 2.472599 0.000000 41 H 8.202800 8.801670 10.082786 7.316151 5.416158 42 H 11.087534 12.242309 13.914790 11.558736 9.475767 43 H 9.723459 11.167149 13.133753 11.532025 9.223409 44 H 6.023857 7.103698 9.055082 8.290339 6.096544 45 H 4.826089 5.525920 7.338670 6.660645 4.587132 46 H 5.803125 6.868271 8.444904 6.372303 4.036968 47 H 5.371101 6.958215 8.858577 7.544094 5.157621 48 H 6.700430 8.105731 9.917361 8.081574 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082832 1.772392 0.000000 46 H 3.490522 6.393199 6.056326 4.762127 4.404014 47 H 4.891514 6.870247 5.982048 4.903853 4.822663 48 H 3.550622 5.129053 4.541981 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592182805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000032 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3162 785. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 2856 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000077 0.000000544 0.000000248 2 9 0.000000302 0.000001081 0.000000653 3 9 -0.000000346 0.000000488 -0.000000039 4 8 -0.000000109 -0.000000004 -0.000000134 5 7 0.000000439 -0.000000262 0.000000381 6 7 0.000000781 -0.000000559 0.000000396 7 7 0.000000906 -0.000000548 0.000000620 8 7 -0.000000153 0.000000016 -0.000000254 9 7 -0.000000452 -0.000002032 -0.000001122 10 6 0.000000824 -0.000000560 0.000000130 11 6 0.000001048 0.000000137 0.000000616 12 6 0.000000393 0.000000100 0.000000343 13 6 0.000000049 0.000000331 0.000000166 14 6 -0.000000135 0.000000627 0.000000169 15 6 -0.000000540 0.000000790 -0.000000053 16 6 -0.000000217 0.000000435 -0.000000037 17 6 -0.000000132 0.000000148 -0.000000013 18 6 -0.000000246 -0.000000106 0.000000034 19 6 -0.000000382 -0.000001734 -0.000000947 20 6 -0.000000187 -0.000000541 -0.000000294 21 6 -0.000000106 -0.000000726 -0.000000357 22 6 -0.000000136 -0.000001097 -0.000000562 23 6 -0.000000352 -0.000001299 -0.000000722 24 6 -0.000000453 -0.000001151 -0.000000775 25 6 -0.000000375 -0.000000760 -0.000000576 26 6 0.000000008 0.000000572 0.000000247 27 6 -0.000000103 0.000000398 0.000000012 28 6 -0.000000173 0.000000640 0.000000104 29 6 -0.000000011 0.000000985 0.000000379 30 6 0.000000157 0.000001125 0.000000520 31 6 0.000000115 0.000000943 0.000000425 32 1 0.000000851 -0.000001059 0.000000220 33 1 0.000000793 0.000000234 0.000000693 34 1 -0.000000137 -0.000000149 -0.000000102 35 1 -0.000000005 0.000000885 0.000000332 36 1 0.000000016 0.000000134 0.000000011 37 1 0.000000076 -0.000000547 -0.000000196 38 1 -0.000000047 -0.000001231 -0.000000534 39 1 -0.000000590 -0.000001306 -0.000000921 40 1 -0.000000490 -0.000000610 -0.000000605 41 1 -0.000000261 0.000000133 -0.000000124 42 1 -0.000000046 0.000001136 0.000000415 43 1 0.000000248 0.000001405 0.000000732 44 1 0.000000564 0.000000440 0.000000579 45 1 0.000000474 0.000000039 0.000000388 46 1 -0.000000684 0.000000540 -0.000000291 47 1 -0.000000681 0.000000982 -0.000000114 48 1 -0.000000571 0.000000994 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000599 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 0.000000042 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= -4.55D-13 DEPred=-5.54D-12 R= 8.21D-02 Trust test= 8.21D-02 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.64023050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.621557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976619 6.695417 2 9 0 -1.994688 10.815160 2.800204 3 9 0 2.387075 9.360049 -0.035988 4 8 0 1.081032 8.426375 4.479688 5 7 0 1.111801 11.204127 5.090494 6 7 0 2.122538 10.931633 5.940627 7 7 0 2.691102 12.623255 4.552746 8 7 0 -0.489729 7.380860 6.490456 9 7 0 3.765541 4.212370 11.970365 10 6 0 3.042677 11.807417 5.578796 11 6 0 1.467793 12.209654 4.272004 12 6 0 -0.110349 10.433929 5.116220 13 6 0 -0.055249 9.193679 4.184281 14 6 0 -1.352905 8.342861 4.379057 15 6 0 -1.366162 7.118963 3.456163 16 6 0 -1.476041 7.894203 5.808492 17 6 0 -2.183967 7.277347 8.050529 18 6 0 -0.864698 7.031781 7.769189 19 6 0 2.980429 4.692431 11.260086 20 6 0 0.122871 6.437169 8.679377 21 6 0 -0.115378 6.360294 10.059254 22 6 0 0.815474 5.786652 10.908687 23 6 0 2.015176 5.282124 10.387268 24 6 0 2.268681 5.360132 9.011573 25 6 0 1.328044 5.933138 8.170863 26 6 0 0.069022 9.646631 2.734900 27 6 0 1.185422 9.289386 1.978350 28 6 0 1.299989 9.719854 0.665843 29 6 0 0.336210 10.505677 0.054440 30 6 0 -0.782279 10.869050 0.796886 31 6 0 -0.894949 10.438600 2.108469 32 1 0 4.000109 11.862379 6.079608 33 1 0 0.813053 12.606184 3.508465 34 1 0 0.897910 7.979758 5.329478 35 1 0 -2.211508 8.977337 4.142491 36 1 0 -2.733962 7.069994 8.957323 37 1 0 -1.029259 6.766983 10.479614 38 1 0 0.623760 5.734151 11.974935 39 1 0 3.197058 4.969485 8.608822 40 1 0 1.518889 5.987230 7.104929 41 1 0 1.958325 8.675352 2.423473 42 1 0 0.459792 10.823377 -0.974719 43 1 0 -1.569050 11.481943 0.371095 44 1 0 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6.333866 9.519655 4.973066 5.919755 18 C 2.540638 6.346783 8.770157 4.068363 5.337643 19 C 8.183164 11.567593 12.236830 7.970184 9.162850 20 C 3.979676 7.629911 9.467177 4.744724 6.048302 21 C 4.695248 8.721894 10.824727 6.068908 7.046791 22 C 6.069246 9.946377 11.620026 6.954904 7.955389 23 C 6.759228 10.210634 11.198752 6.757103 7.996376 24 C 6.292590 9.301331 9.893013 5.599137 7.132006 25 C 4.977813 7.982398 8.956432 4.461168 6.108909 26 C 5.260879 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648089 3.654736 28 C 7.588177 4.075548 1.343050 4.033167 4.670761 29 C 7.835391 3.614981 2.350891 4.945814 5.143074 30 C 6.922491 2.342247 3.607710 4.796000 4.704772 31 C 5.602184 1.352672 4.066159 3.684594 3.674990 32 H 7.999002 6.912941 6.801768 4.784024 3.123134 33 H 6.771956 3.404821 5.057479 4.299522 2.134907 34 H 4.096823 4.775338 5.736814 0.977314 3.240280 35 H 2.843564 2.286119 6.225200 3.355306 4.111166 36 H 2.447720 7.244509 10.599482 6.036818 6.843488 37 H 4.419106 8.734594 11.356638 6.573129 7.301713 38 H 6.765909 10.809654 12.669597 7.977211 8.806495 39 H 7.118194 9.739928 9.729639 5.785966 7.456387 40 H 4.921999 7.361032 7.944958 3.610130 5.607111 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112028 43 H 7.364212 2.554670 4.507669 5.765411 5.434783 44 H 4.146801 2.310692 6.149885 3.359350 2.072127 45 H 3.494276 3.840550 6.765633 2.719231 2.043495 46 H 4.204407 4.648736 5.471388 2.622363 5.176810 47 H 3.462210 4.386496 6.569984 3.940043 5.954572 48 H 4.608837 3.468014 4.877591 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442323 6.430794 0.000000 9 N 9.176366 11.265810 7.627323 0.000000 10 C 1.320824 1.357194 5.736150 9.952860 0.000000 11 C 2.201438 1.321502 5.663097 11.335826 2.085608 12 C 2.431695 3.599831 3.369523 10.035419 3.470162 13 C 3.293628 4.409104 2.965389 10.001749 4.286425 14 C 4.606402 5.891174 2.475585 10.044272 5.723955 15 C 5.734112 6.925397 3.169173 10.357330 6.776801 16 C 4.710967 6.426967 1.304380 8.888124 5.982041 17 C 6.029219 8.036138 2.305425 7.756020 7.344985 18 C 5.241761 7.365718 1.377540 6.858430 6.547679 19 C 8.243801 10.390865 6.482207 1.162479 9.105160 20 C 5.630242 7.867183 2.461140 5.389747 6.854082 21 C 6.547403 8.799013 3.730685 4.829850 7.727804 22 C 7.270548 9.521298 4.875020 3.508335 8.343727 23 C 7.190347 9.401635 5.085704 2.591206 8.170472 24 C 6.363465 8.533026 4.248317 3.508902 7.345101 25 C 5.530834 7.726990 2.867746 4.831009 6.645745 26 C 4.018065 4.363503 4.421552 11.335310 4.647512 27 C 4.390308 4.473173 5.177616 11.501020 4.770020 28 C 5.474334 5.047073 6.526875 12.814193 5.615334 29 C 6.166004 5.501310 7.202010 13.905225 6.287925 30 C 5.907618 5.408151 6.683546 13.778268 6.194956 31 C 4.902422 4.858700 5.358712 12.559582 5.424180 32 H 2.100209 2.150289 6.357000 9.658089 1.081901 33 H 3.230214 2.148926 6.155771 12.279130 3.145715 34 H 3.253733 5.037947 1.905805 8.155851 4.394673 35 H 5.082964 6.123448 3.320572 10.941007 6.138305 36 H 6.899152 8.925824 3.349426 7.712845 8.199219 37 H 6.919576 9.124954 4.072017 5.633692 8.124325 38 H 8.103889 10.335499 5.833611 3.490935 9.145836 39 H 6.619749 8.676863 4.888211 3.492329 7.480789 40 H 5.115380 7.205870 2.520779 5.645355 6.206899 41 H 4.181882 4.544964 4.920267 10.692398 4.576211 42 H 7.113259 6.226650 8.275346 14.906662 7.112537 43 H 6.704502 6.077639 7.445159 14.691753 6.963772 44 H 3.259603 3.955543 4.080054 10.965141 4.116279 45 H 2.520743 4.186082 2.760399 9.208914 3.749354 46 H 5.634844 6.959450 2.985557 9.629301 6.662825 47 H 6.634149 7.914831 3.468628 10.540060 7.738669 48 H 6.076895 6.932245 4.175804 11.318459 6.976677 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379860 1.552341 0.000000 14 C 4.787472 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206959 4.782685 4.811616 3.912248 4.669271 18 C 6.669422 4.379715 4.263869 3.667461 4.342955 19 C 10.374487 8.959062 8.918721 8.913584 9.256464 20 C 7.386159 5.359532 5.275980 4.929740 5.473941 21 C 8.379361 6.405319 6.522806 6.142205 6.763198 22 C 9.258835 7.483783 7.588388 7.339764 7.878750 23 C 9.256714 7.670913 7.619972 7.537286 7.927650 24 C 8.367848 6.824733 6.587829 6.593388 6.867907 25 C 7.390215 5.626450 5.332679 5.231830 5.558176 26 C 3.299748 2.514497 1.523586 2.534748 2.994842 27 C 3.724050 3.582629 2.532698 3.619725 3.661318 28 C 4.385391 4.722796 3.806959 4.766751 4.653910 29 C 4.687415 5.081946 4.350881 5.121835 5.093096 30 C 4.351607 4.392887 3.848361 4.420316 4.634202 31 C 3.660610 3.108405 2.562015 3.123687 3.613629 32 H 3.130600 4.456956 5.211540 6.628246 7.627537 33 H 1.081162 2.855913 3.585507 4.860579 5.904347 34 H 4.397162 2.661770 1.921872 2.470083 3.062074 35 H 4.899173 2.735814 2.167488 1.093491 2.153882 36 H 8.125458 5.740512 5.870901 4.948538 5.668866 37 H 8.625101 6.561775 6.816801 6.309115 7.040331 38 H 10.098498 8.346784 8.551238 8.271030 8.857029 39 H 8.615010 7.279929 6.928051 7.069140 7.210626 40 H 6.837151 5.136391 4.614045 4.607231 4.787257 41 H 4.018579 3.823989 2.724626 3.859936 3.813268 42 H 5.519595 6.129948 5.434746 6.172662 6.057187 43 H 4.996906 5.073692 4.697673 5.095519 5.347374 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068712 4.220177 2.783011 2.168403 1.092503 47 H 6.834477 4.707050 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719455 3.025727 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158061 3.762393 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749204 10.281011 6.755765 27 C 4.868255 7.229968 6.544738 10.512120 7.359887 28 C 6.122596 8.522756 7.897413 11.846385 8.739471 29 C 6.573672 8.983921 8.545612 12.897760 9.538753 30 C 5.869175 8.214645 7.958922 12.719557 9.088154 31 C 4.527891 6.852968 6.606897 11.479944 7.760429 32 H 6.768171 7.946688 7.060857 8.904226 7.157142 33 H 5.721262 7.616362 7.214055 11.287720 8.079074 34 H 2.423308 4.170788 3.155573 7.093343 3.768567 35 H 2.118879 4.261864 4.330361 9.796774 5.699572 36 H 3.489531 1.080632 2.215236 6.603770 2.939254 37 H 4.825933 2.737568 2.728297 4.581538 2.162645 38 H 6.862945 5.066138 4.646251 2.673963 3.406732 39 H 6.183339 5.881612 4.632053 2.674488 3.407301 40 H 3.779802 4.033572 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746490 6.893090 42 H 7.638027 10.050815 9.622183 13.915192 10.609143 43 H 6.515045 8.776700 8.662093 13.614894 9.866099 44 H 3.376754 5.133183 5.001418 9.872504 6.121792 45 H 2.554184 3.920945 3.532034 8.118870 4.475614 46 H 2.763856 4.791721 4.182511 8.565531 5.078151 47 H 2.689340 4.480400 4.393037 9.430221 5.579042 48 H 3.434342 5.703700 5.399228 10.233807 6.521393 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029955 9.070139 9.021928 7.912598 6.702602 27 C 8.693254 9.599840 9.351821 8.128882 7.044996 28 C 10.076014 10.982745 10.710324 9.465556 8.406267 29 C 10.839023 11.845403 11.699221 10.509106 9.368467 30 C 10.323037 11.429440 11.446175 10.350730 9.120977 31 C 8.969688 10.100001 10.178241 9.135220 7.873596 32 H 7.940261 8.389062 8.111452 7.339855 6.831484 33 H 9.098679 10.063265 10.119530 9.214571 8.156759 34 H 5.101000 5.995339 5.840099 4.722212 3.528051 35 H 6.800791 8.069975 8.397422 7.540837 6.166308 36 H 2.928294 4.248916 5.272147 5.287061 4.290787 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244082 9.036014 8.656746 7.381738 6.399178 42 H 11.916312 12.911640 12.736540 11.525847 10.407208 43 H 11.054631 12.213237 12.312926 11.263331 10.000939 44 H 7.088595 8.245687 8.555066 7.776961 6.541118 45 H 5.419237 6.517920 6.812261 6.091298 4.901677 46 H 6.433241 7.420238 7.299546 6.144489 4.914642 47 H 6.774081 7.930434 8.086470 7.124115 5.812661 48 H 7.825993 8.928264 8.927686 7.816095 6.534627 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616944 5.600275 6.417937 7.181048 7.194796 33 H 3.148164 3.671657 4.080258 4.070602 3.593797 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039803 4.996901 5.053598 4.100529 36 H 7.294816 8.306223 9.593913 10.024530 9.210571 37 H 8.335418 9.139958 10.509755 11.159149 10.518706 38 H 10.049552 10.624824 12.009940 12.843222 12.381151 39 H 8.134081 8.165255 9.447528 10.583540 10.567229 40 H 5.881368 6.107148 7.445954 8.457215 8.301744 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929890 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651460 4.732497 5.438042 5.221054 47 H 4.004023 4.723063 5.635194 5.956287 5.402157 48 H 2.662844 3.187461 3.923781 4.232161 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462096 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431157 5.026040 4.972635 0.000000 35 H 2.829464 7.117589 4.766392 3.474562 0.000000 36 H 7.850878 8.751909 8.539366 5.213390 5.205145 37 H 9.141931 8.403431 9.278324 5.631049 6.814875 38 H 11.035646 9.149305 10.906043 7.019973 8.938914 39 H 9.429228 7.386055 9.487692 5.010183 8.078588 40 H 7.113785 6.459498 7.565931 2.740075 5.624290 41 H 3.368894 5.262446 4.235599 3.170677 4.520368 42 H 3.389605 7.960961 4.837575 6.929719 6.060490 43 H 2.135754 7.984197 4.096514 6.552614 4.572661 44 H 2.806492 5.154003 2.676835 3.641805 2.556948 45 H 4.104422 4.599072 3.786382 2.555044 3.024814 46 H 4.246077 7.405853 6.245134 2.639475 3.062180 47 H 4.424375 8.587221 6.821989 3.870946 2.512267 48 H 3.062525 7.870423 5.725296 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305471 0.000000 38 H 4.707946 2.456664 0.000000 39 H 6.301634 4.959095 4.305496 0.000000 40 H 4.763453 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801644 10.082765 7.316177 5.416192 42 H 11.087534 12.242278 13.914764 11.558760 9.475797 43 H 9.723458 11.167112 13.133721 11.532045 9.223436 44 H 6.023847 7.103626 9.055019 8.290353 6.096574 45 H 4.826086 5.525847 7.338605 6.660657 4.587166 46 H 5.803127 6.868289 8.444924 6.372306 4.036961 47 H 5.371106 6.958246 8.858608 7.544091 5.157606 48 H 6.700433 8.105740 9.917373 8.081578 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986162 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490521 6.393204 6.056331 4.762125 4.404013 47 H 4.891512 6.870250 5.982053 4.903851 4.822665 48 H 3.550618 5.129056 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596081833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000050 0.000001 -0.000006 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2387 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000138 0.000000674 0.000000168 2 9 0.000000354 0.000001046 0.000000617 3 9 -0.000000280 0.000000468 -0.000000078 4 8 -0.000000131 -0.000000024 -0.000000011 5 7 0.000000920 0.000000008 0.000000539 6 7 0.000000408 -0.000000470 -0.000000030 7 7 0.000001092 -0.000000207 0.000000395 8 7 -0.000000265 0.000000046 0.000000022 9 7 -0.000000426 -0.000002062 -0.000001098 10 6 0.000000849 -0.000000890 0.000000626 11 6 0.000000426 -0.000000440 0.000000515 12 6 0.000000516 0.000000313 0.000000459 13 6 -0.000000012 0.000000361 0.000000115 14 6 -0.000000184 0.000000616 0.000000095 15 6 -0.000000556 0.000000798 -0.000000134 16 6 0.000000023 0.000000334 0.000000194 17 6 0.000000043 0.000000157 0.000000075 18 6 0.000000017 -0.000000140 -0.000000395 19 6 -0.000000389 -0.000001713 -0.000000939 20 6 -0.000000230 -0.000000530 -0.000000428 21 6 -0.000000082 -0.000000715 -0.000000379 22 6 -0.000000271 -0.000001094 -0.000000498 23 6 -0.000000286 -0.000001346 -0.000000802 24 6 -0.000000417 -0.000001099 -0.000000814 25 6 -0.000000454 -0.000000690 -0.000000551 26 6 0.000000037 0.000000549 0.000000185 27 6 -0.000000251 0.000000456 0.000000153 28 6 -0.000000145 0.000000604 0.000000176 29 6 -0.000000050 0.000000982 0.000000311 30 6 0.000000067 0.000001141 0.000000591 31 6 0.000000233 0.000000858 0.000000556 32 1 0.000000964 -0.000000991 0.000000281 33 1 0.000000878 0.000000254 0.000000675 34 1 -0.000000145 -0.000000082 -0.000000223 35 1 -0.000000018 0.000000857 0.000000334 36 1 -0.000000089 0.000000131 0.000000061 37 1 0.000000023 -0.000000620 -0.000000172 38 1 -0.000000088 -0.000001298 -0.000000525 39 1 -0.000000564 -0.000001264 -0.000000927 40 1 -0.000000444 -0.000000576 -0.000000529 41 1 -0.000000255 0.000000160 -0.000000151 42 1 -0.000000054 0.000001147 0.000000379 43 1 0.000000244 0.000001404 0.000000704 44 1 0.000000609 0.000000413 0.000000615 45 1 0.000000461 0.000000002 0.000000264 46 1 -0.000000690 0.000000531 -0.000000287 47 1 -0.000000679 0.000000983 -0.000000110 48 1 -0.000000575 0.000000960 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000066 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= -2.68D-11 DEPred=-1.62D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-8.73904297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 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0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.837326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976639 6.695431 2 9 0 -1.994691 10.815163 2.800198 3 9 0 2.387062 9.360022 -0.035996 4 8 0 1.081030 8.426387 4.479692 5 7 0 1.111811 11.204134 5.090485 6 7 0 2.122531 10.931651 5.940641 7 7 0 2.691135 12.623232 4.552727 8 7 0 -0.489727 7.380877 6.490466 9 7 0 3.765540 4.212351 11.970358 10 6 0 3.042685 11.807416 5.578804 11 6 0 1.467826 12.209635 4.271975 12 6 0 -0.110347 10.433947 5.116211 13 6 0 -0.055251 9.193691 4.184282 14 6 0 -1.352907 8.342875 4.379067 15 6 0 -1.366171 7.118973 3.456178 16 6 0 -1.476039 7.894223 5.808504 17 6 0 -2.183965 7.277360 8.050538 18 6 0 -0.864696 7.031792 7.769198 19 6 0 2.980429 4.692417 11.260082 20 6 0 0.122872 6.437172 8.679382 21 6 0 -0.115412 6.360217 10.059249 22 6 0 0.815440 5.786569 10.908678 23 6 0 2.015176 5.282115 10.387267 24 6 0 2.268716 5.360203 9.011583 25 6 0 1.328078 5.933213 8.170876 26 6 0 0.069017 9.646631 2.734897 27 6 0 1.185414 9.289378 1.978346 28 6 0 1.299978 9.719835 0.665836 29 6 0 0.336199 10.505654 0.054429 30 6 0 -0.782288 10.869035 0.796876 31 6 0 -0.894954 10.438597 2.108462 32 1 0 4.000109 11.862382 6.079631 33 1 0 0.813103 12.606153 3.508415 34 1 0 0.897908 7.979774 5.329483 35 1 0 -2.211510 8.977351 4.142502 36 1 0 -2.733961 7.070010 8.957333 37 1 0 -1.029322 6.766842 10.479606 38 1 0 0.623697 5.734004 11.974918 39 1 0 3.197119 4.969613 8.608837 40 1 0 1.518950 5.987365 7.104951 41 1 0 1.958318 8.675347 2.423473 42 1 0 0.459777 10.823346 -0.974733 43 1 0 -1.569059 11.481925 0.371081 44 1 0 -0.941543 11.084423 4.839235 45 1 0 -0.251311 10.109657 6.148732 46 1 0 -0.485298 6.498887 3.638166 47 1 0 -2.260646 6.517210 3.635772 48 1 0 -1.365698 7.427318 2.407838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634436 4.241109 4.792580 0.000000 5 N 5.441396 3.879055 5.595339 2.844274 0.000000 6 N 5.931237 5.179524 6.185482 3.081467 1.348543 7 N 7.626801 5.319533 5.638916 4.495695 2.190271 8 N 2.553702 5.260924 7.401867 2.757459 4.375176 9 N 9.342806 12.683423 13.135876 9.004153 10.161691 10 C 7.211647 5.837840 6.159996 4.060479 2.081029 11 C 6.590661 4.012443 5.246322 3.808638 1.344522 12 C 4.083923 3.009983 5.825427 2.419676 1.444825 13 C 4.031222 2.882063 4.878862 1.402553 2.495019 14 C 2.845499 3.002819 5.874924 2.437448 3.842883 15 C 3.712542 3.806201 5.595027 2.957314 5.049742 16 C 1.734623 4.225020 7.157534 2.930451 4.262397 17 C 1.713046 6.333873 9.519653 4.973068 5.919764 18 C 2.540639 6.346790 8.770155 4.068365 5.337651 19 C 8.183166 11.567604 12.236829 7.970190 9.162866 20 C 3.979676 7.629921 9.467176 4.744728 6.048315 21 C 4.695246 8.721930 10.824748 6.068936 7.046859 22 C 6.069245 9.946409 11.620045 6.954930 7.955453 23 C 6.759230 10.210645 11.198751 6.757109 7.996391 24 C 6.292594 9.301319 9.892989 5.599118 7.131968 25 C 4.977818 7.982382 8.956406 4.461143 6.108862 26 C 5.260881 2.372472 3.623992 2.357430 3.010321 27 C 6.418401 3.621675 2.346598 2.648090 3.654739 28 C 7.588177 4.075548 1.343050 4.033168 4.670768 29 C 7.835391 3.614981 2.350891 4.945814 5.143084 30 C 6.922493 2.342247 3.607710 4.796000 4.704783 31 C 5.602186 1.352672 4.066159 3.684594 3.674998 32 H 7.998990 6.912957 6.801810 4.784024 3.123134 33 H 6.771976 3.404838 5.057426 4.299488 2.134907 34 H 4.096821 4.775337 5.736813 0.977314 3.240273 35 H 2.843563 2.286119 6.225202 3.355306 4.111167 36 H 2.447718 7.244515 10.599480 6.036819 6.843497 37 H 4.419103 8.734652 11.356678 6.573176 7.301824 38 H 6.765906 10.809700 12.669629 7.977249 8.806588 39 H 7.118198 9.739899 9.729594 5.785927 7.456310 40 H 4.922007 7.360992 7.944907 3.610068 5.607006 41 H 6.555292 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112039 43 H 7.364214 2.554670 4.507669 5.765411 5.434796 44 H 4.146818 2.310692 6.149882 3.359349 2.072129 45 H 3.494278 3.840546 6.765635 2.719232 2.043494 46 H 4.204404 4.648731 5.471381 2.622367 5.176808 47 H 3.462202 4.386493 6.569980 3.940046 5.954571 48 H 4.608833 3.468007 4.877589 3.358154 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430785 0.000000 9 N 9.176380 11.265812 7.627324 0.000000 10 C 1.320824 1.357194 5.736141 9.952864 0.000000 11 C 2.201438 1.321502 5.663093 11.335835 2.085609 12 C 2.431694 3.599831 3.369532 10.035442 3.470161 13 C 3.293635 4.409097 2.965392 10.001758 4.286427 14 C 4.606402 5.891170 2.475586 10.044274 5.723953 15 C 5.734118 6.925389 3.169172 10.357324 6.776802 16 C 4.710959 6.426962 1.304380 8.888126 5.982033 17 C 6.029213 8.036145 2.305425 7.756022 7.344981 18 C 5.241759 7.365719 1.377540 6.858431 6.547675 19 C 8.243814 10.390867 6.482208 1.162479 9.105164 20 C 5.630247 7.867185 2.461140 5.389748 6.854081 21 C 6.547467 8.799082 3.730693 4.829850 7.727868 22 C 7.270609 9.521361 4.875026 3.508335 8.343788 23 C 7.190359 9.401637 5.085705 2.591206 8.170474 24 C 6.363418 8.532961 4.248313 3.508903 7.345037 25 C 5.530776 7.726919 2.867738 4.831009 6.645674 26 C 4.018083 4.363503 4.421554 11.335318 4.647526 27 C 4.390333 4.473166 5.177615 11.501024 4.770038 28 C 5.474364 5.047073 6.526874 12.814195 5.615360 29 C 6.166032 5.501322 7.202010 13.905229 6.287954 30 C 5.907640 5.408169 6.683548 13.778276 6.194983 31 C 4.902439 4.858713 5.358714 12.559591 5.424200 32 H 2.100210 2.150289 6.356988 9.658088 1.081901 33 H 3.230214 2.148926 6.155770 12.279140 3.145715 34 H 3.253734 5.037927 1.905805 8.155858 4.394664 35 H 5.082962 6.123451 3.320573 10.941010 6.138306 36 H 6.899146 8.925833 3.349426 7.712850 8.199214 37 H 6.919683 9.125075 4.072031 5.633690 8.124438 38 H 8.103982 10.335603 5.833619 3.490935 9.145934 39 H 6.619660 8.676746 4.888202 3.492331 7.480675 40 H 5.115261 7.205734 2.520764 5.645355 6.206762 41 H 4.181907 4.544947 4.920265 10.692399 4.576224 42 H 7.113289 6.226665 8.275346 14.906666 7.112570 43 H 6.704524 6.077663 7.445161 14.691762 6.963799 44 H 3.259598 3.955549 4.080068 10.965169 4.116279 45 H 2.520735 4.186082 2.760410 9.208944 3.749349 46 H 5.634852 6.959436 2.985556 9.629294 6.662824 47 H 6.634150 7.914824 3.468625 10.540049 7.738668 48 H 6.076906 6.932241 4.175804 11.318454 6.976685 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379848 1.552341 0.000000 14 C 4.787467 2.541637 1.563886 0.000000 15 C 5.883188 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965566 2.518999 1.503243 2.479218 17 C 7.206973 4.782699 4.811620 3.912247 4.669263 18 C 6.669430 4.379731 4.263875 3.667462 4.342950 19 C 10.374496 8.959085 8.918731 8.913585 9.256458 20 C 7.386168 5.359552 5.275988 4.929740 5.473935 21 C 8.379432 6.405382 6.522839 6.142214 6.763183 22 C 9.258900 7.483841 7.588418 7.339772 7.878736 23 C 9.256723 7.670935 7.619981 7.537288 7.927644 24 C 8.367797 6.824715 6.587813 6.593382 6.867910 25 C 7.390158 5.626424 5.332659 5.231823 5.558182 26 C 3.299737 2.514497 1.523586 2.534747 2.994840 27 C 3.724029 3.582629 2.532698 3.619724 3.661315 28 C 4.385375 4.722797 3.806959 4.766750 4.653906 29 C 4.687411 5.081947 4.350881 5.121834 5.093090 30 C 4.351613 4.392888 3.848361 4.420315 4.634196 31 C 3.660614 3.108406 2.562015 3.123686 3.613625 32 H 3.130601 4.456955 5.211545 6.628245 7.627542 33 H 1.081162 2.855914 3.585489 4.860573 5.904329 34 H 4.397141 2.661772 1.921872 2.470082 3.062075 35 H 4.899177 2.735812 2.167487 1.093491 2.153882 36 H 8.125475 5.740526 5.870905 4.948536 5.668858 37 H 8.625221 6.561873 6.816855 6.309133 7.040313 38 H 10.098598 8.346864 8.551281 8.271041 8.857011 39 H 8.614914 7.279884 6.928017 7.069129 7.210635 40 H 6.837033 5.136321 4.613994 4.607216 4.787275 41 H 4.018549 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129949 5.434746 6.172660 6.057181 43 H 4.996920 5.073693 4.697673 5.095518 5.347367 44 H 2.718997 1.091202 2.188458 2.810171 4.221132 45 H 3.299631 1.091391 2.176350 2.732534 4.175757 46 H 6.068694 4.220178 2.783011 2.168403 1.092503 47 H 6.834469 4.707050 3.511151 2.170146 1.092913 48 H 5.862971 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430719 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735074 6.607122 5.695957 0.000000 20 C 3.594643 2.534335 1.468774 4.227270 0.000000 21 C 4.719461 3.025720 2.501354 3.715882 1.402402 22 C 5.975354 4.403164 3.772238 2.451087 2.423365 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942213 3.762446 2.451167 2.423813 25 C 4.158057 3.762401 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749208 10.281018 6.755771 27 C 4.868254 7.229969 6.544739 10.512123 7.359889 28 C 6.122595 8.522756 7.897413 11.846387 8.739473 29 C 6.573671 8.983923 8.545614 12.897764 9.538756 30 C 5.869175 8.214648 7.958926 12.719564 9.088159 31 C 4.527892 6.852973 6.606903 11.479953 7.760436 32 H 6.768161 7.946677 7.060847 8.904224 7.157135 33 H 5.721264 7.616385 7.214068 11.287730 8.079087 34 H 2.423305 4.170788 3.155575 7.093349 3.768571 35 H 2.118879 4.261864 4.330362 9.796777 5.699573 36 H 3.489530 1.080632 2.215238 6.603775 2.939257 37 H 4.825944 2.737554 2.728299 4.581537 2.162646 38 H 6.862951 5.066130 4.646251 2.673963 3.406732 39 H 6.183333 5.881621 4.632053 2.674489 3.407301 40 H 3.779794 4.033585 2.685856 4.591070 2.151789 41 H 4.885018 7.125780 6.264779 9.746491 6.893091 42 H 7.638027 10.050816 9.622184 13.915195 10.609145 43 H 6.515046 8.776704 8.662098 13.614903 9.866105 44 H 3.376766 5.133206 5.001441 9.872531 6.121818 45 H 2.554185 3.920959 3.532054 8.118899 4.475639 46 H 2.763856 4.791714 4.182505 8.565523 5.078143 47 H 2.689338 4.480388 4.393026 9.430209 5.579030 48 H 3.434342 5.703693 5.399224 10.233803 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789240 2.410066 1.385614 0.000000 26 C 8.029985 9.070167 9.021934 7.912580 6.702580 27 C 8.693280 9.599864 9.351824 8.128861 7.044971 28 C 10.076039 10.982767 10.710326 9.465534 8.406243 29 C 10.839050 11.845428 11.699225 10.509086 9.368445 30 C 10.323067 11.429468 11.446182 10.350713 9.120957 31 C 8.969720 10.100031 10.178250 9.135205 7.873577 32 H 7.940321 8.389119 8.111448 7.339782 6.831405 33 H 9.098751 10.063331 10.119541 9.214524 8.156707 34 H 5.101026 5.995363 5.840105 4.722195 3.528027 35 H 6.800803 8.069986 8.397425 7.540831 6.166301 36 H 2.928280 4.248908 5.272152 5.287075 4.290802 37 H 1.085024 2.132647 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158948 3.409864 3.873831 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084233 41 H 8.244104 9.036035 8.656747 7.381715 6.399152 42 H 11.916338 12.911665 12.736544 11.525827 10.407186 43 H 11.054663 12.213266 12.312935 11.263315 10.000921 44 H 7.088664 8.245750 8.555093 7.776950 6.541099 45 H 5.419309 6.517986 6.812290 6.091286 4.901655 46 H 6.433222 7.420220 7.299539 6.144494 4.914650 47 H 6.774049 7.930404 8.086458 7.124123 5.812673 48 H 7.825983 8.928253 8.927681 7.816097 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616964 5.600303 6.417974 7.181087 7.194829 33 H 3.148136 3.671610 4.080212 4.070571 3.593785 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762262 4.039805 4.996902 5.053599 4.100531 36 H 7.294818 8.306224 9.593912 10.024531 9.210574 37 H 8.335470 9.140003 10.509800 11.159197 10.518758 38 H 10.049593 10.624860 12.009977 12.843261 12.381194 39 H 8.134045 8.165214 9.447487 10.583501 10.567194 40 H 5.881319 6.107095 7.445904 8.457168 8.301699 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991343 4.929886 4.986178 4.051225 45 H 3.459953 4.486553 5.711445 6.135349 5.431478 46 H 3.321363 3.651454 4.732490 5.438033 5.221046 47 H 4.004021 4.723061 5.635190 5.956282 5.402153 48 H 2.662842 3.187461 3.923779 4.232156 3.844605 31 32 33 34 35 31 C 0.000000 32 H 6.462120 0.000000 33 H 3.094451 4.161893 0.000000 34 H 4.431156 5.026034 4.972611 0.000000 35 H 2.829465 7.117590 4.766397 3.474560 0.000000 36 H 7.850882 8.751897 8.539393 5.213390 5.205142 37 H 9.141985 8.403540 9.278447 5.631091 6.814897 38 H 11.035690 9.149404 10.906144 7.020006 8.938929 39 H 9.429195 7.385928 9.487601 5.010150 8.078576 40 H 7.113740 6.459354 7.565821 2.740014 5.624274 41 H 3.368894 5.262471 4.235547 3.170676 4.520369 42 H 3.389605 7.961005 4.837547 6.929718 6.060492 43 H 2.135754 7.984230 4.096516 6.552613 4.572663 44 H 2.806490 5.154001 2.676850 3.641809 2.556953 45 H 4.104419 4.599065 3.786389 2.555049 3.024806 46 H 4.246072 7.405856 6.245108 2.639477 3.062180 47 H 4.424372 8.587221 6.821977 3.870945 2.512267 48 H 3.062520 7.870435 5.725275 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305433 0.000000 38 H 4.707929 2.456661 0.000000 39 H 6.301653 4.959094 4.305496 0.000000 40 H 4.763475 4.299951 4.958049 2.472598 0.000000 41 H 8.202799 8.801686 10.082798 7.316134 5.416136 42 H 11.087535 12.242325 13.914802 11.558721 9.475750 43 H 9.723462 11.167166 13.133766 11.532011 9.223394 44 H 6.023870 7.103731 9.055105 8.290315 6.096516 45 H 4.826100 5.525955 7.338693 6.660618 4.587099 46 H 5.803120 6.868265 8.444901 6.372318 4.036987 47 H 5.371092 6.958200 8.858567 7.544112 5.157644 48 H 6.700425 8.105728 9.917360 8.081584 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986158 4.529480 0.000000 45 H 4.562594 7.194356 6.082831 1.772391 0.000000 46 H 3.490518 6.393195 6.056323 4.762129 4.404015 47 H 4.891511 6.870245 5.982048 4.903855 4.822662 48 H 3.550621 5.129050 4.541979 4.412032 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724282 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593188860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000064 -0.000006 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2069 699. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000010 0.000000558 0.000000247 2 9 0.000000275 0.000001090 0.000000669 3 9 -0.000000378 0.000000512 -0.000000021 4 8 -0.000000129 0.000000003 -0.000000214 5 7 0.000000521 -0.000000285 0.000000283 6 7 0.000000787 -0.000000526 0.000000491 7 7 0.000000797 -0.000000560 0.000000528 8 7 -0.000000265 0.000000009 -0.000000229 9 7 -0.000000508 -0.000001999 -0.000001175 10 6 0.000000808 -0.000000653 0.000000153 11 6 0.000001048 0.000000258 0.000000696 12 6 0.000000433 0.000000035 0.000000349 13 6 0.000000096 0.000000328 0.000000191 14 6 -0.000000099 0.000000665 0.000000171 15 6 -0.000000529 0.000000765 -0.000000053 16 6 -0.000000071 0.000000367 -0.000000054 17 6 -0.000000100 0.000000145 -0.000000011 18 6 -0.000000249 -0.000000103 0.000000032 19 6 -0.000000260 -0.000001815 -0.000000834 20 6 -0.000000211 -0.000000521 -0.000000269 21 6 -0.000000086 -0.000000736 -0.000000399 22 6 -0.000000091 -0.000001100 -0.000000590 23 6 -0.000000458 -0.000001244 -0.000000758 24 6 -0.000000502 -0.000001143 -0.000000808 25 6 -0.000000345 -0.000000789 -0.000000538 26 6 0.000000006 0.000000573 0.000000273 27 6 -0.000000061 0.000000390 -0.000000029 28 6 -0.000000162 0.000000615 0.000000109 29 6 -0.000000014 0.000001008 0.000000381 30 6 0.000000186 0.000001116 0.000000480 31 6 0.000000086 0.000000951 0.000000407 32 1 0.000000852 -0.000001044 0.000000216 33 1 0.000000814 0.000000219 0.000000706 34 1 -0.000000166 -0.000000147 -0.000000060 35 1 -0.000000022 0.000000906 0.000000318 36 1 0.000000043 0.000000132 0.000000024 37 1 0.000000066 -0.000000523 -0.000000191 38 1 -0.000000031 -0.000001238 -0.000000532 39 1 -0.000000588 -0.000001314 -0.000000902 40 1 -0.000000503 -0.000000607 -0.000000620 41 1 -0.000000255 0.000000143 -0.000000123 42 1 -0.000000043 0.000001126 0.000000429 43 1 0.000000245 0.000001397 0.000000742 44 1 0.000000546 0.000000460 0.000000530 45 1 0.000000457 0.000000046 0.000000423 46 1 -0.000000685 0.000000546 -0.000000290 47 1 -0.000000696 0.000000976 -0.000000110 48 1 -0.000000568 0.000001005 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000055 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= 1.73D-11 DEPred=-3.84D-11 R=-4.50D-01 Trust test=-4.50D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-6.59034234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971149D-03 Quartic linear search produced a step of -0.67198. 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 3.27796 0.00000 0.00000 -0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 0.00000 2.55618 R4 2.53800 -0.00000 -0.00000 0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 -0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 0.00000 2.54078 R9 2.73032 0.00000 -0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 -0.00000 0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 -0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 -0.00000 0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 0.00000 2.04310 R18 2.93350 0.00000 -0.00000 0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 -0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 -0.00000 0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 0.00000 2.06640 R26 2.06453 -0.00000 -0.00000 0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 -0.00000 0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 -0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R51 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 0.00000 1.56490 A2 1.85599 -0.00000 -0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 0.00000 2.11186 A5 2.25683 -0.00000 -0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 -0.00000 0.00000 -0.00000 1.78796 A7 1.78469 0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 -0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 0.00000 2.01000 A10 2.12160 -0.00000 -0.00000 0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 -0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 0.00000 1.92820 A13 2.14583 -0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 -0.00000 0.00000 1.96621 A16 1.89869 -0.00000 -0.00000 0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92935 -0.00000 -0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 -0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 -0.00000 0.00000 1.87227 A24 1.90757 -0.00000 -0.00000 0.00000 -0.00000 1.90757 A25 1.91397 0.00000 -0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 0.00000 -0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 -0.00000 -0.00000 0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 -0.00000 0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 0.00000 1.89653 A37 1.89612 0.00000 -0.00000 0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 -0.00000 0.00000 1.88953 A39 1.98255 -0.00000 -0.00000 0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 0.00000 2.14398 A41 2.15637 0.00000 -0.00000 0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 -0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 -0.00000 0.00000 -0.00000 2.08841 A47 2.20472 0.00000 -0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 0.00000 -0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 -0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 -0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 -0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 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2.06232 A76 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A77 2.11983 0.00000 0.00000 -0.00000 0.00000 2.11983 A78 2.08260 0.00000 0.00000 -0.00000 0.00000 2.08260 A79 2.11945 0.00000 0.00000 -0.00000 0.00000 2.11945 A80 2.08113 -0.00000 -0.00000 0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 -0.00000 0.00000 2.08272 A82 2.05318 0.00000 -0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 -0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 -0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 -0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00001 -0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 -0.00000 -0.00000 -0.00001 1.27973 D6 -0.82493 0.00000 -0.00000 -0.00000 -0.00001 -0.82494 D7 -2.92423 -0.00000 -0.00000 -0.00000 -0.00001 -2.92424 D8 0.00245 -0.00000 -0.00000 0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.637519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976615 6.695419 2 9 0 -1.994688 10.815163 2.800203 3 9 0 2.387069 9.360038 -0.035991 4 8 0 1.081031 8.426379 4.479690 5 7 0 1.111806 11.204130 5.090490 6 7 0 2.122538 10.931639 5.940630 7 7 0 2.691115 12.623248 4.552738 8 7 0 -0.489727 7.380870 6.490461 9 7 0 3.765540 4.212365 11.970365 10 6 0 3.042683 11.807416 5.578797 11 6 0 1.467806 12.209649 4.271994 12 6 0 -0.110347 10.433937 5.116217 13 6 0 -0.055249 9.193685 4.184282 14 6 0 -1.352906 8.342868 4.379062 15 6 0 -1.366166 7.118969 3.456168 16 6 0 -1.476040 7.894210 5.808497 17 6 0 -2.183969 7.277340 8.050529 18 6 0 -0.864697 7.031782 7.769191 19 6 0 2.980428 4.692428 11.260086 20 6 0 0.122871 6.437169 8.679379 21 6 0 -0.115389 6.360270 10.059252 22 6 0 0.815463 5.786626 10.908685 23 6 0 2.015176 5.282122 10.387269 24 6 0 2.268693 5.360156 9.011577 25 6 0 1.328056 5.933162 8.170868 26 6 0 0.069021 9.646632 2.734899 27 6 0 1.185419 9.289383 1.978349 28 6 0 1.299985 9.719847 0.665841 29 6 0 0.336205 10.505668 0.054436 30 6 0 -0.782283 10.869045 0.796883 31 6 0 -0.894950 10.438600 2.108467 32 1 0 4.000112 11.862379 6.079613 33 1 0 0.813071 12.606175 3.508449 34 1 0 0.897910 7.979766 5.329481 35 1 0 -2.211508 8.977345 4.142496 36 1 0 -2.733966 7.069981 8.957321 37 1 0 -1.029280 6.766938 10.479611 38 1 0 0.623739 5.734105 11.974930 39 1 0 3.197079 4.969527 8.608829 40 1 0 1.518910 5.987273 7.104937 41 1 0 1.958323 8.675351 2.423473 42 1 0 0.459785 10.823365 -0.974724 43 1 0 -1.569054 11.481936 0.371090 44 1 0 -0.941546 11.084410 4.839245 45 1 0 -0.251308 10.109642 6.148737 46 1 0 -0.485294 6.498883 3.638156 47 1 0 -2.260642 6.517205 3.635757 48 1 0 -1.365691 7.427318 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916359 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634438 4.241110 4.792580 0.000000 5 N 5.441404 3.879049 5.595336 2.844279 0.000000 6 N 5.931253 5.179517 6.185459 3.081462 1.348543 7 N 7.626807 5.319521 5.638920 4.495710 2.190271 8 N 2.553702 5.260920 7.401867 2.757458 4.375174 9 N 9.342804 12.683416 13.135878 9.004150 10.161681 10 C 7.211661 5.837830 6.159978 4.060483 2.081029 11 C 6.590663 4.012433 5.246338 3.808656 1.344522 12 C 4.083927 3.009983 5.825427 2.419677 1.444825 13 C 4.031225 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712540 3.806203 5.595029 2.957312 5.049743 16 C 1.734623 4.225019 7.157535 2.930452 4.262400 17 C 1.713046 6.333872 9.519654 4.973068 5.919767 18 C 2.540638 6.346786 8.770156 4.068364 5.337649 19 C 8.183164 11.567597 12.236831 7.970187 9.162856 20 C 3.979676 7.629915 9.467177 4.744725 6.048308 21 C 4.695248 8.721905 10.824733 6.068917 7.046814 22 C 6.069245 9.946387 11.620033 6.954912 7.955411 23 C 6.759228 10.210637 11.198752 6.757105 7.996382 24 C 6.292591 9.301328 9.893006 5.599132 7.131995 25 C 4.977814 7.982393 8.956424 4.461160 6.108895 26 C 5.260882 2.372472 3.623992 2.357430 3.010317 27 C 6.418402 3.621675 2.346598 2.648090 3.654737 28 C 7.588178 4.075548 1.343050 4.033168 4.670763 29 C 7.835392 3.614981 2.350891 4.945814 5.143077 30 C 6.922494 2.342247 3.607710 4.796000 4.704776 31 C 5.602188 1.352672 4.066159 3.684594 3.674993 32 H 7.999008 6.912946 6.801782 4.784024 3.123134 33 H 6.771972 3.404827 5.057463 4.299512 2.134907 34 H 4.096823 4.775337 5.736814 0.977314 3.240277 35 H 2.843565 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244516 10.599482 6.036820 6.843503 37 H 4.419105 8.734612 11.356650 6.573144 7.301750 38 H 6.765908 10.809668 12.669608 7.977223 8.806526 39 H 7.118195 9.739919 9.729625 5.785955 7.456362 40 H 4.922001 7.361021 7.944942 3.610111 5.607078 41 H 6.555294 4.510767 2.588742 2.249367 3.771511 42 H 8.869090 4.502731 2.595567 5.990168 6.112032 43 H 7.364215 2.554670 4.507669 5.765411 5.434788 44 H 4.146817 2.310692 6.149884 3.359350 2.072128 45 H 3.494287 3.840549 6.765634 2.719232 2.043495 46 H 4.204400 4.648732 5.471383 2.622365 5.176810 47 H 3.462198 4.386494 6.569981 3.940044 5.954572 48 H 4.608831 3.468010 4.877589 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430789 0.000000 9 N 9.176371 11.265812 7.627323 0.000000 10 C 1.320824 1.357194 5.736145 9.952862 0.000000 11 C 2.201438 1.321502 5.663094 11.335830 2.085608 12 C 2.431695 3.599831 3.369524 10.035427 3.470162 13 C 3.293630 4.409102 2.965389 10.001752 4.286425 14 C 4.606402 5.891173 2.475586 10.044273 5.723955 15 C 5.734114 6.925394 3.169175 10.357331 6.776801 16 C 4.710965 6.426967 1.304380 8.888125 5.982040 17 C 6.029226 8.036150 2.305425 7.756020 7.344994 18 C 5.241764 7.365722 1.377540 6.858431 6.547681 19 C 8.243806 10.390867 6.482208 1.162479 9.105162 20 C 5.630246 7.867185 2.461140 5.389747 6.854084 21 C 6.547425 8.799037 3.730687 4.829850 7.727827 22 C 7.270569 9.521320 4.875022 3.508336 8.343748 23 C 7.190352 9.401636 5.085705 2.591206 8.170474 24 C 6.363451 8.533006 4.248317 3.508902 7.345081 25 C 5.530817 7.726968 2.867745 4.831009 6.645724 26 C 4.018070 4.363503 4.421552 11.335313 4.647516 27 C 4.390315 4.473170 5.177615 11.501022 4.770025 28 C 5.474343 5.047073 6.526874 12.814194 5.615343 29 C 6.166013 5.501315 7.202010 13.905227 6.287935 30 C 5.907625 5.408157 6.683546 13.778271 6.194965 31 C 4.902428 4.858705 5.358712 12.559586 5.424187 32 H 2.100209 2.150289 6.356994 9.658089 1.081901 33 H 3.230214 2.148926 6.155769 12.279134 3.145715 34 H 3.253732 5.037940 1.905803 8.155854 4.394669 35 H 5.082962 6.123449 3.320572 10.941008 6.138305 36 H 6.899163 8.925840 3.349426 7.712845 8.199230 37 H 6.919612 9.124994 4.072020 5.633692 8.124363 38 H 8.103921 10.335534 5.833613 3.490935 9.145870 39 H 6.619720 8.676826 4.888209 3.492330 7.480752 40 H 5.115343 7.205827 2.520776 5.645355 6.206855 41 H 4.181889 4.544958 4.920266 10.692399 4.576214 42 H 7.113269 6.226656 8.275345 14.906665 7.112549 43 H 6.704510 6.077648 7.445159 14.691757 6.963782 44 H 3.259601 3.955545 4.080057 10.965151 4.116279 45 H 2.520740 4.186082 2.760401 9.208925 3.749353 46 H 5.634847 6.959445 2.985559 9.629302 6.662824 47 H 6.634149 7.914829 3.468630 10.540059 7.738669 48 H 6.076898 6.932244 4.175806 11.318460 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379856 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883195 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965566 2.518999 1.503243 2.479218 17 C 7.206972 4.782697 4.811620 3.912248 4.669264 18 C 6.669427 4.379723 4.263872 3.667461 4.342953 19 C 10.374491 8.959070 8.918725 8.913585 9.256464 20 C 7.386163 5.359540 5.275983 4.929740 5.473940 21 C 8.379385 6.405340 6.522816 6.142207 6.763194 22 C 9.258857 7.483803 7.588398 7.339767 7.878747 23 C 9.256718 7.670921 7.619975 7.537287 7.927650 24 C 8.367833 6.824728 6.587824 6.593387 6.867911 25 C 7.390198 5.626444 5.332673 5.231829 5.558180 26 C 3.299744 2.514497 1.523586 2.534748 2.994841 27 C 3.724043 3.582629 2.532698 3.619725 3.661316 28 C 4.385386 4.722797 3.806959 4.766750 4.653907 29 C 4.687415 5.081946 4.350881 5.121834 5.093091 30 C 4.351610 4.392888 3.848361 4.420315 4.634197 31 C 3.660612 3.108406 2.562015 3.123686 3.613626 32 H 3.130601 4.456956 5.211542 6.628245 7.627539 33 H 1.081162 2.855913 3.585502 4.860577 5.904341 34 H 4.397154 2.661770 1.921872 2.470083 3.062077 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125475 5.740527 5.870906 4.948537 5.668858 37 H 8.625140 6.561807 6.816818 6.309120 7.040324 38 H 10.098532 8.346811 8.551252 8.271033 8.857024 39 H 8.614980 7.279915 6.928041 7.069138 7.210632 40 H 6.837115 5.136370 4.614030 4.607228 4.787266 41 H 4.018569 3.823989 2.724626 3.859936 3.813268 42 H 5.519596 6.129949 5.434746 6.172660 6.057182 43 H 4.996912 5.073693 4.697673 5.095518 5.347369 44 H 2.718991 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175759 46 H 6.068706 4.220178 2.783011 2.168403 1.092503 47 H 6.834474 4.707050 3.511151 2.170146 1.092913 48 H 5.862977 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749205 10.281014 6.755767 27 C 4.868255 7.229970 6.544738 10.512122 7.359887 28 C 6.122595 8.522757 7.897413 11.846386 8.739472 29 C 6.573671 8.983923 8.545613 12.897762 9.538754 30 C 5.869174 8.214648 7.958923 12.719560 9.088155 31 C 4.527892 6.852972 6.606900 11.479947 7.760431 32 H 6.768169 7.946694 7.060858 8.904226 7.157142 33 H 5.721264 7.616378 7.214062 11.287724 8.079080 34 H 2.423307 4.170789 3.155574 7.093346 3.768568 35 H 2.118879 4.261865 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066135 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674489 3.407301 40 H 3.779801 4.033575 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746491 6.893090 42 H 7.638027 10.050816 9.622183 13.915193 10.609144 43 H 6.515045 8.776703 8.662095 13.614898 9.866101 44 H 3.376760 5.133199 5.001428 9.872513 6.121802 45 H 2.554187 3.920959 3.532044 8.118880 4.475625 46 H 2.763855 4.791714 4.182509 8.565531 5.078150 47 H 2.689339 4.480390 4.393032 9.430219 5.579038 48 H 3.434342 5.703694 5.399227 10.233808 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029964 9.070148 9.021930 7.912593 6.702595 27 C 8.693262 9.599848 9.351822 8.128876 7.044988 28 C 10.076022 10.982752 10.710325 9.465549 8.406260 29 C 10.839032 11.845411 11.699222 10.509100 9.368460 30 C 10.323046 11.429449 11.446177 10.350725 9.120971 31 C 8.969698 10.100010 10.178244 9.135216 7.873591 32 H 7.940282 8.389082 8.111452 7.339832 6.831460 33 H 9.098703 10.063287 10.119534 9.214557 8.156744 34 H 5.101008 5.995346 5.840101 4.722207 3.528044 35 H 6.800794 8.069978 8.397423 7.540836 6.166307 36 H 2.928291 4.248913 5.272147 5.287064 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244089 9.036021 8.656747 7.381732 6.399170 42 H 11.916320 12.911648 12.736542 11.525841 10.407201 43 H 11.054641 12.213246 12.312929 11.263326 10.000934 44 H 7.088619 8.245708 8.555076 7.776959 6.541113 45 H 5.419262 6.517942 6.812272 6.091296 4.901672 46 H 6.433235 7.420234 7.299546 6.144493 4.914647 47 H 6.774070 7.930425 8.086468 7.124120 5.812666 48 H 7.825990 8.928261 8.927686 7.816099 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616950 5.600283 6.417949 7.181061 7.194807 33 H 3.148156 3.671642 4.080244 4.070593 3.593795 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294819 8.306225 9.593914 10.024532 9.210575 37 H 8.335434 9.139972 10.509768 11.159163 10.518722 38 H 10.049565 10.624836 12.009952 12.843234 12.381165 39 H 8.134070 8.165243 9.447516 10.583529 10.567219 40 H 5.881353 6.107131 7.445938 8.457201 8.301730 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651457 4.732493 5.438036 5.221049 47 H 4.004021 4.723062 5.635191 5.956283 5.402153 48 H 2.662842 3.187461 3.923779 4.232157 3.844606 31 32 33 34 35 31 C 0.000000 32 H 6.462104 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026036 4.972627 0.000000 35 H 2.829464 7.117589 4.766393 3.474561 0.000000 36 H 7.850883 8.751919 8.539386 5.213391 5.205145 37 H 9.141947 8.403469 9.278365 5.631061 6.814880 38 H 11.035660 9.149339 10.906077 7.019983 8.938918 39 H 9.429218 7.386013 9.487663 5.010173 8.078585 40 H 7.113771 6.459452 7.565897 2.740057 5.624287 41 H 3.368894 5.262453 4.235582 3.170677 4.520368 42 H 3.389605 7.960976 4.837568 6.929719 6.060490 43 H 2.135754 7.984208 4.096517 6.552614 4.572661 44 H 2.806491 5.154002 2.676839 3.641806 2.556949 45 H 4.104421 4.599070 3.786384 2.555045 3.024811 46 H 4.246073 7.405854 6.245126 2.639479 3.062180 47 H 4.424372 8.587221 6.821985 3.870948 2.512267 48 H 3.062521 7.870427 5.725289 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305462 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301638 4.959095 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472599 0.000000 41 H 8.202801 8.801657 10.082776 7.316164 5.416174 42 H 11.087536 12.242292 13.914776 11.558749 9.475782 43 H 9.723462 11.167128 13.133735 11.532035 9.223423 44 H 6.023865 7.103661 9.055048 8.290342 6.096557 45 H 4.826103 5.525883 7.338635 6.660646 4.587147 46 H 5.803119 6.868281 8.444918 6.372314 4.036972 47 H 5.371093 6.958230 8.858595 7.544101 5.157620 48 H 6.700426 8.105735 9.917370 8.081584 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562592 7.194356 6.082832 1.772391 0.000000 46 H 3.490520 6.393198 6.056325 4.762126 4.404015 47 H 4.891512 6.870246 5.982048 4.903852 4.822665 48 H 3.550620 5.129051 4.541981 4.412030 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593310069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000018 0.000001 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000049 0.000003 -0.000010 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2450 1406. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000010 0.000000571 0.000000255 2 9 0.000000282 0.000001079 0.000000661 3 9 -0.000000342 0.000000492 -0.000000035 4 8 -0.000000072 -0.000000010 -0.000000109 5 7 0.000000484 -0.000000199 0.000000425 6 7 0.000000741 -0.000000540 0.000000354 7 7 0.000000956 -0.000000541 0.000000659 8 7 -0.000000226 -0.000000006 -0.000000282 9 7 -0.000000484 -0.000002015 -0.000001151 10 6 0.000000834 -0.000000550 0.000000185 11 6 0.000000987 0.000000029 0.000000518 12 6 0.000000386 0.000000115 0.000000371 13 6 -0.000000006 0.000000333 0.000000143 14 6 -0.000000130 0.000000648 0.000000155 15 6 -0.000000534 0.000000777 -0.000000072 16 6 -0.000000047 0.000000365 0.000000035 17 6 -0.000000126 0.000000203 0.000000055 18 6 -0.000000231 -0.000000110 -0.000000092 19 6 -0.000000377 -0.000001735 -0.000000933 20 6 -0.000000183 -0.000000538 -0.000000313 21 6 -0.000000134 -0.000000790 -0.000000320 22 6 -0.000000129 -0.000001112 -0.000000573 23 6 -0.000000326 -0.000001317 -0.000000744 24 6 -0.000000449 -0.000001143 -0.000000716 25 6 -0.000000329 -0.000000686 -0.000000580 26 6 -0.000000003 0.000000569 0.000000267 27 6 -0.000000105 0.000000407 0.000000016 28 6 -0.000000183 0.000000643 0.000000108 29 6 -0.000000026 0.000000980 0.000000382 30 6 0.000000171 0.000001118 0.000000494 31 6 0.000000148 0.000000938 0.000000440 32 1 0.000000846 -0.000001047 0.000000228 33 1 0.000000791 0.000000235 0.000000669 34 1 -0.000000146 -0.000000131 -0.000000134 35 1 -0.000000024 0.000000885 0.000000335 36 1 0.000000006 0.000000156 0.000000017 37 1 0.000000052 -0.000000569 -0.000000190 38 1 -0.000000063 -0.000001252 -0.000000535 39 1 -0.000000583 -0.000001290 -0.000000929 40 1 -0.000000482 -0.000000599 -0.000000599 41 1 -0.000000246 0.000000137 -0.000000127 42 1 -0.000000051 0.000001133 0.000000422 43 1 0.000000248 0.000001399 0.000000731 44 1 0.000000577 0.000000463 0.000000579 45 1 0.000000466 -0.000000010 0.000000370 46 1 -0.000000691 0.000000540 -0.000000292 47 1 -0.000000683 0.000000985 -0.000000109 48 1 -0.000000573 0.000000992 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000598 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 0.000000026 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= -8.64D-12 DEPred=-2.64D-11 R= 3.28D-01 Trust test= 3.28D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.14573213D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 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D121 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.247056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976629 6.695424 2 9 0 -1.994689 10.815162 2.800201 3 9 0 2.387068 9.360034 -0.035992 4 8 0 1.081031 8.426380 4.479690 5 7 0 1.111807 11.204130 5.090489 6 7 0 2.122535 10.931641 5.940634 7 7 0 2.691120 12.623243 4.552737 8 7 0 -0.489728 7.380869 6.490461 9 7 0 3.765541 4.212361 11.970361 10 6 0 3.042682 11.807415 5.578800 11 6 0 1.467811 12.209644 4.271989 12 6 0 -0.110348 10.433938 5.116215 13 6 0 -0.055250 9.193685 4.184281 14 6 0 -1.352907 8.342869 4.379063 15 6 0 -1.366168 7.118969 3.456171 16 6 0 -1.476040 7.894213 5.808498 17 6 0 -2.183966 7.277353 8.050534 18 6 0 -0.864697 7.031786 7.769194 19 6 0 2.980429 4.692425 11.260084 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115397 6.360252 10.059251 22 6 0 0.815455 5.786607 10.908682 23 6 0 2.015176 5.282120 10.387268 24 6 0 2.268701 5.360172 9.011578 25 6 0 1.328063 5.933180 8.170871 26 6 0 0.069020 9.646631 2.734898 27 6 0 1.185418 9.289381 1.978348 28 6 0 1.299983 9.719844 0.665840 29 6 0 0.336204 10.505665 0.054434 30 6 0 -0.782283 10.869042 0.796881 31 6 0 -0.894951 10.438599 2.108465 32 1 0 4.000110 11.862379 6.079620 33 1 0 0.813080 12.606168 3.508440 34 1 0 0.897909 7.979766 5.329480 35 1 0 -2.211509 8.977345 4.142497 36 1 0 -2.733962 7.070002 8.957328 37 1 0 -1.029294 6.766905 10.479610 38 1 0 0.623725 5.734071 11.974926 39 1 0 3.197093 4.969557 8.608830 40 1 0 1.518923 5.987305 7.104941 41 1 0 1.958321 8.675349 2.423473 42 1 0 0.459785 10.823361 -0.974726 43 1 0 -1.569054 11.481934 0.371088 44 1 0 -0.941546 11.084413 4.839242 45 1 0 -0.251310 10.109644 6.148735 46 1 0 -0.485295 6.498882 3.638159 47 1 0 -2.260643 6.517205 3.635760 48 1 0 -1.365693 7.427316 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441395 3.879050 5.595337 2.844278 0.000000 6 N 5.931243 5.179519 6.185466 3.081464 1.348543 7 N 7.626799 5.319524 5.638919 4.495706 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375176 9 N 9.342805 12.683417 13.135876 9.004150 10.161682 10 C 7.211651 5.837833 6.159983 4.060482 2.081029 11 C 6.590657 4.012437 5.246333 3.808651 1.344522 12 C 4.083920 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437448 3.842884 15 C 3.712544 3.806203 5.595029 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333870 9.519654 4.973067 5.919760 18 C 2.540639 6.346787 8.770156 4.068364 5.337647 19 C 8.183165 11.567598 12.236829 7.970187 9.162857 20 C 3.979676 7.629916 9.467177 4.744726 6.048308 21 C 4.695247 8.721914 10.824738 6.068923 7.046828 22 C 6.069245 9.946394 11.620037 6.954918 7.955423 23 C 6.759229 10.210639 11.198751 6.757106 7.996383 24 C 6.292592 9.301324 9.893000 5.599126 7.131984 25 C 4.977816 7.982388 8.956418 4.461153 6.108881 26 C 5.260880 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835391 3.614981 2.350891 4.945814 5.143079 30 C 6.922492 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674994 32 H 7.998996 6.912949 6.801790 4.784024 3.123134 33 H 6.771967 3.404830 5.057452 4.299505 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240276 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244513 10.599482 6.036819 6.843493 37 H 4.419104 8.734626 11.356660 6.573155 7.301773 38 H 6.765907 10.809679 12.669615 7.977232 8.806545 39 H 7.118196 9.739911 9.729614 5.785944 7.456342 40 H 4.922003 7.361010 7.944930 3.610095 5.607051 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364213 2.554670 4.507669 5.765411 5.434790 44 H 4.146811 2.310691 6.149883 3.359350 2.072128 45 H 3.494277 3.840548 6.765634 2.719232 2.043495 46 H 4.204405 4.648733 5.471384 2.622365 5.176809 47 H 3.462205 4.386494 6.569982 3.940045 5.954572 48 H 4.608834 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442320 6.430789 0.000000 9 N 9.176372 11.265809 7.627323 0.000000 10 C 1.320824 1.357194 5.736145 9.952860 0.000000 11 C 2.201438 1.321502 5.663095 11.335829 2.085608 12 C 2.431695 3.599831 3.369527 10.035430 3.470162 13 C 3.293632 4.409101 2.965390 10.001753 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925393 3.169173 10.357328 6.776802 16 C 4.710963 6.426965 1.304380 8.888125 5.982037 17 C 6.029216 8.036142 2.305425 7.756021 7.344984 18 C 5.241760 7.365719 1.377540 6.858431 6.547677 19 C 8.243806 10.390865 6.482208 1.162479 9.105160 20 C 5.630244 7.867183 2.461140 5.389748 6.854081 21 C 6.547438 8.799051 3.730689 4.829850 7.727839 22 C 7.270580 9.521331 4.875023 3.508335 8.343759 23 C 7.190352 9.401634 5.085705 2.591206 8.170471 24 C 6.363437 8.532989 4.248315 3.508903 7.345064 25 C 5.530800 7.726950 2.867742 4.831009 6.645704 26 C 4.018074 4.363503 4.421553 11.335314 4.647519 27 C 4.390321 4.473170 5.177615 11.501022 4.770029 28 C 5.474349 5.047074 6.526874 12.814193 5.615348 29 C 6.166018 5.501317 7.202010 13.905227 6.287940 30 C 5.907629 5.408161 6.683547 13.778272 6.194970 31 C 4.902431 4.858707 5.358713 12.559587 5.424190 32 H 2.100209 2.150289 6.356994 9.658086 1.081901 33 H 3.230214 2.148926 6.155770 12.279134 3.145715 34 H 3.253733 5.037937 1.905805 8.155854 4.394668 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899149 8.925829 3.349426 7.712848 8.199217 37 H 6.919635 9.125020 4.072025 5.633691 8.124387 38 H 8.103940 10.335555 5.833616 3.490935 9.145889 39 H 6.619697 8.676797 4.888206 3.492330 7.480724 40 H 5.115312 7.205794 2.520771 5.645355 6.206821 41 H 4.181895 4.544956 4.920266 10.692398 4.576218 42 H 7.113274 6.226659 8.275346 14.906664 7.112554 43 H 6.704514 6.077652 7.445160 14.691758 6.963786 44 H 3.259601 3.955546 4.080061 10.965155 4.116279 45 H 2.520739 4.186082 2.760405 9.208929 3.749352 46 H 5.634849 6.959443 2.985557 9.629298 6.662825 47 H 6.634150 7.914828 3.468627 10.540056 7.738669 48 H 6.076901 6.932243 4.175804 11.318458 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883194 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206966 4.782692 4.811618 3.912248 4.669267 18 C 6.669426 4.379723 4.263872 3.667462 4.342953 19 C 10.374491 8.959073 8.918726 8.913585 9.256462 20 C 7.386163 5.359542 5.275984 4.929740 5.473939 21 C 8.379399 6.405353 6.522824 6.142210 6.763191 22 C 9.258870 7.483814 7.588404 7.339769 7.878743 23 C 9.256718 7.670924 7.619976 7.537287 7.927648 24 C 8.367819 6.824722 6.587819 6.593385 6.867910 25 C 7.390183 5.626435 5.332667 5.231826 5.558180 26 C 3.299743 2.514497 1.523586 2.534748 2.994841 27 C 3.724040 3.582629 2.532698 3.619725 3.661317 28 C 4.385383 4.722797 3.806959 4.766750 4.653908 29 C 4.687414 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660613 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855913 3.585498 4.860576 5.904338 34 H 4.397151 2.661771 1.921872 2.470083 3.062075 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125467 5.740520 5.870903 4.948537 5.668862 37 H 8.625166 6.561828 6.816831 6.309125 7.040322 38 H 10.098552 8.346827 8.551262 8.271036 8.857020 39 H 8.614956 7.279902 6.928031 7.069134 7.210632 40 H 6.837085 5.136351 4.614016 4.607223 4.787268 41 H 4.018564 3.823989 2.724626 3.859936 3.813268 42 H 5.519594 6.129949 5.434746 6.172661 6.057183 43 H 4.996914 5.073693 4.697673 5.095519 5.347370 44 H 2.718993 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068704 4.220178 2.783011 2.168403 1.092503 47 H 6.834473 4.707050 3.511151 2.170146 1.092913 48 H 5.862976 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281014 6.755768 27 C 4.868255 7.229969 6.544738 10.512121 7.359888 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214647 7.958924 12.719561 9.088156 31 C 4.527892 6.852971 6.606900 11.479948 7.760433 32 H 6.768166 7.946683 7.060852 8.904223 7.157138 33 H 5.721263 7.616375 7.214062 11.287724 8.079080 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825939 2.737560 2.728298 4.581538 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915193 10.609144 43 H 6.515046 8.776702 8.662096 13.614899 9.866102 44 H 3.376761 5.133196 5.001430 9.872517 6.121806 45 H 2.554185 3.920952 3.532044 8.118884 4.475627 46 H 2.763856 4.791717 4.182509 8.565528 5.078148 47 H 2.689339 4.480394 4.393032 9.430216 5.579036 48 H 3.434342 5.703696 5.399226 10.233806 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070154 9.021931 7.912588 6.702589 27 C 8.693268 9.599853 9.351822 8.128870 7.044982 28 C 10.076028 10.982757 10.710325 9.465543 8.406254 29 C 10.839038 11.845416 11.699222 10.509094 9.368454 30 C 10.323053 11.429455 11.446178 10.350720 9.120966 31 C 8.969705 10.100017 10.178246 9.135211 7.873585 32 H 7.940294 8.389093 8.111448 7.339813 6.831439 33 H 9.098718 10.063300 10.119535 9.214544 8.156729 34 H 5.101014 5.995352 5.840102 4.722202 3.528037 35 H 6.800797 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248911 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244094 9.036025 8.656746 7.381725 6.399164 42 H 11.916326 12.911653 12.736542 11.525836 10.407195 43 H 11.054649 12.213253 12.312931 11.263322 10.000928 44 H 7.088633 8.245721 8.555080 7.776953 6.541106 45 H 5.419276 6.517955 6.812276 6.091290 4.901663 46 H 6.433232 7.420229 7.299544 6.144493 4.914648 47 H 6.774065 7.930419 8.086465 7.124121 5.812669 48 H 7.825988 8.928259 8.927684 7.816097 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616954 5.600289 6.417956 7.181068 7.194813 33 H 3.148150 3.671633 4.080235 4.070587 3.593792 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053599 4.100530 36 H 7.294817 8.306224 9.593913 10.024531 9.210573 37 H 8.335447 9.139983 10.509779 11.159175 10.518735 38 H 10.049574 10.624844 12.009960 12.843243 12.381174 39 H 8.134060 8.165232 9.447505 10.583518 10.567209 40 H 5.881340 6.107118 7.445926 8.457189 8.301719 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651457 4.732493 5.438037 5.221050 47 H 4.004022 4.723062 5.635192 5.956285 5.402154 48 H 2.662843 3.187461 3.923780 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462109 0.000000 33 H 3.094456 4.161893 0.000000 34 H 4.431156 5.026036 4.972623 0.000000 35 H 2.829465 7.117589 4.766395 3.474561 0.000000 36 H 7.850881 8.751903 8.539381 5.213390 5.205143 37 H 9.141961 8.403491 9.278391 5.631072 6.814887 38 H 11.035670 9.149359 10.906097 7.019991 8.938922 39 H 9.429209 7.385982 9.487640 5.010163 8.078581 40 H 7.113760 6.459417 7.565870 2.740040 5.624281 41 H 3.368894 5.262459 4.235572 3.170676 4.520368 42 H 3.389605 7.960984 4.837561 6.929719 6.060491 43 H 2.135754 7.984214 4.096516 6.552614 4.572662 44 H 2.806491 5.154002 2.676842 3.641807 2.556950 45 H 4.104420 4.599069 3.786386 2.555047 3.024810 46 H 4.246074 7.405855 6.245121 2.639477 3.062180 47 H 4.424373 8.587221 6.821983 3.870947 2.512267 48 H 3.062522 7.870429 5.725286 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763465 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801667 10.082783 7.316153 5.416161 42 H 11.087535 12.242304 13.914785 11.558738 9.475771 43 H 9.723460 11.167142 13.133745 11.532025 9.223412 44 H 6.023859 7.103683 9.055066 8.290331 6.096541 45 H 4.826093 5.525906 7.338653 6.660634 4.587127 46 H 5.803124 6.868277 8.444912 6.372314 4.036977 47 H 5.371099 6.958222 8.858587 7.544105 5.157628 48 H 6.700429 8.105734 9.917367 8.081583 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986159 4.529481 0.000000 45 H 4.562593 7.194356 6.082832 1.772392 0.000000 46 H 3.490520 6.393199 6.056326 4.762127 4.404014 47 H 4.891512 6.870247 5.982049 4.903853 4.822663 48 H 3.550620 5.129053 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594418230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000018 -0.000000 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3048 2475. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 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 -0.000000046 0.000000598 0.000000205 2 9 0.000000327 0.000001060 0.000000645 3 9 -0.000000328 0.000000485 -0.000000048 4 8 -0.000000123 -0.000000012 -0.000000123 5 7 0.000000696 -0.000000085 0.000000358 6 7 0.000000664 -0.000000569 0.000000326 7 7 0.000000851 -0.000000439 0.000000472 8 7 -0.000000138 0.000000014 -0.000000060 9 7 -0.000000399 -0.000002073 -0.000001074 10 6 0.000000830 -0.000000735 0.000000334 11 6 0.000000784 -0.000000014 0.000000561 12 6 0.000000433 0.000000179 0.000000378 13 6 0.000000067 0.000000314 0.000000189 14 6 -0.000000132 0.000000592 0.000000120 15 6 -0.000000557 0.000000790 -0.000000099 16 6 -0.000000160 0.000000440 0.000000057 17 6 -0.000000015 0.000000182 -0.000000031 18 6 -0.000000158 -0.000000159 -0.000000108 19 6 -0.000000533 -0.000001635 -0.000001078 20 6 -0.000000213 -0.000000521 -0.000000377 21 6 -0.000000089 -0.000000714 -0.000000360 22 6 -0.000000071 -0.000001135 -0.000000560 23 6 -0.000000307 -0.000001334 -0.000000716 24 6 -0.000000467 -0.000001137 -0.000000710 25 6 -0.000000369 -0.000000768 -0.000000549 26 6 0.000000010 0.000000561 0.000000224 27 6 -0.000000134 0.000000416 0.000000051 28 6 -0.000000160 0.000000625 0.000000131 29 6 -0.000000031 0.000000985 0.000000357 30 6 0.000000138 0.000001130 0.000000536 31 6 0.000000136 0.000000918 0.000000470 32 1 0.000000918 -0.000001034 0.000000265 33 1 0.000000850 0.000000223 0.000000726 34 1 -0.000000177 -0.000000104 -0.000000149 35 1 -0.000000015 0.000000888 0.000000326 36 1 -0.000000023 0.000000120 0.000000039 37 1 0.000000049 -0.000000558 -0.000000187 38 1 -0.000000063 -0.000001237 -0.000000547 39 1 -0.000000607 -0.000001298 -0.000000927 40 1 -0.000000488 -0.000000613 -0.000000578 41 1 -0.000000267 0.000000150 -0.000000130 42 1 -0.000000048 0.000001140 0.000000403 43 1 0.000000244 0.000001404 0.000000726 44 1 0.000000582 0.000000430 0.000000592 45 1 0.000000470 0.000000030 0.000000348 46 1 -0.000000677 0.000000537 -0.000000286 47 1 -0.000000680 0.000000981 -0.000000112 48 1 -0.000000571 0.000000980 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000025 Search for a local minimum. Step number 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= 1.73D-11 DEPred=-3.25D-12 R=-5.32D+00 Trust test=-5.32D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.22590376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-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 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 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0.01500 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000018 0.000004 NO Predicted change in Energy=-6.296045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976621 6.695419 2 9 0 -1.994689 10.815160 2.800202 3 9 0 2.387073 9.360045 -0.035990 4 8 0 1.081032 8.426378 4.479689 5 7 0 1.111802 11.204130 5.090492 6 7 0 2.122536 10.931638 5.940629 7 7 0 2.691106 12.623254 4.552743 8 7 0 -0.489727 7.380864 6.490458 9 7 0 3.765539 4.212363 11.970364 10 6 0 3.042678 11.807419 5.578797 11 6 0 1.467798 12.209652 4.271999 12 6 0 -0.110349 10.433933 5.116218 13 6 0 -0.055248 9.193682 4.184281 14 6 0 -1.352904 8.342864 4.379059 15 6 0 -1.366163 7.118965 3.456166 16 6 0 -1.476040 7.894207 5.808495 17 6 0 -2.183966 7.277348 8.050530 18 6 0 -0.864697 7.031783 7.769191 19 6 0 2.980427 4.692426 11.260085 20 6 0 0.122872 6.437169 8.679379 21 6 0 -0.115382 6.360283 10.059254 22 6 0 0.815469 5.786639 10.908686 23 6 0 2.015175 5.282121 10.387268 24 6 0 2.268686 5.360140 9.011575 25 6 0 1.328049 5.933148 8.170866 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185421 9.289385 1.978349 28 6 0 1.299988 9.719851 0.665842 29 6 0 0.336208 10.505672 0.054438 30 6 0 -0.782281 10.869046 0.796884 31 6 0 -0.894950 10.438599 2.108467 32 1 0 4.000108 11.862382 6.079613 33 1 0 0.813061 12.606180 3.508457 34 1 0 0.897911 7.979763 5.329479 35 1 0 -2.211507 8.977339 4.142493 36 1 0 -2.733962 7.069994 8.957324 37 1 0 -1.029267 6.766963 10.479614 38 1 0 0.623751 5.734129 11.974933 39 1 0 3.197066 4.969500 8.608824 40 1 0 1.518898 5.987248 7.104933 41 1 0 1.958325 8.675353 2.423474 42 1 0 0.459789 10.823370 -0.974722 43 1 0 -1.569053 11.481937 0.371091 44 1 0 -0.941550 11.084406 4.839246 45 1 0 -0.251310 10.109637 6.148737 46 1 0 -0.485290 6.498879 3.638155 47 1 0 -2.260638 6.517200 3.635754 48 1 0 -1.365686 7.427313 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916354 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441395 3.879048 5.595335 2.844281 0.000000 6 N 5.931246 5.179516 6.185455 3.081462 1.348543 7 N 7.626798 5.319519 5.638921 4.495714 2.190271 8 N 2.553702 5.260920 7.401869 2.757459 4.375176 9 N 9.342804 12.683415 13.135879 9.004150 10.161681 10 C 7.211653 5.837828 6.159975 4.060484 2.081029 11 C 6.590653 4.012432 5.246341 3.808660 1.344522 12 C 4.083918 3.009983 5.825426 2.419677 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712545 3.806204 5.595031 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333868 9.519655 4.973067 5.919758 18 C 2.540638 6.346784 8.770157 4.068363 5.337645 19 C 8.183164 11.567596 12.236831 7.970187 9.162856 20 C 3.979676 7.629913 9.467178 4.744725 6.048306 21 C 4.695248 8.721900 10.824730 6.068913 7.046803 22 C 6.069246 9.946382 11.620030 6.954909 7.955401 23 C 6.759228 10.210636 11.198753 6.757105 7.996381 24 C 6.292591 9.301330 9.893011 5.599136 7.132004 25 C 4.977814 7.982396 8.956429 4.461166 6.108905 26 C 5.260880 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033167 4.670762 29 C 7.835391 3.614981 2.350891 4.945814 5.143076 30 C 6.922491 2.342247 3.607710 4.796000 4.704774 31 C 5.602184 1.352672 4.066159 3.684594 3.674992 32 H 7.999001 6.912944 6.801776 4.784024 3.123134 33 H 6.771960 3.404825 5.057471 4.299517 2.134907 34 H 4.096822 4.775337 5.736814 0.977314 3.240279 35 H 2.843564 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244511 10.599482 6.036818 6.843491 37 H 4.419105 8.734603 11.356644 6.573136 7.301730 38 H 6.765908 10.809661 12.669603 7.977217 8.806511 39 H 7.118194 9.739925 9.729634 5.785963 7.456379 40 H 4.922000 7.361027 7.944952 3.610123 5.607098 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112031 43 H 7.364212 2.554670 4.507669 5.765411 5.434786 44 H 4.146806 2.310691 6.149884 3.359350 2.072128 45 H 3.494277 3.840549 6.765634 2.719231 2.043495 46 H 4.204406 4.648734 5.471387 2.622364 5.176810 47 H 3.462207 4.386495 6.569984 3.940044 5.954572 48 H 4.608835 3.468012 4.877591 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442322 6.430792 0.000000 9 N 9.176372 11.265815 7.627323 0.000000 10 C 1.320824 1.357194 5.736148 9.952865 0.000000 11 C 2.201438 1.321502 5.663096 11.335832 2.085608 12 C 2.431695 3.599831 3.369524 10.035425 3.470162 13 C 3.293629 4.409103 2.965389 10.001752 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723955 15 C 5.734113 6.925396 3.169173 10.357329 6.776802 16 C 4.710965 6.426966 1.304380 8.888124 5.982039 17 C 6.029219 8.036141 2.305425 7.756020 7.344986 18 C 5.241762 7.365719 1.377540 6.858430 6.547679 19 C 8.243807 10.390870 6.482207 1.162479 9.105165 20 C 5.630245 7.867185 2.461140 5.389747 6.854083 21 C 6.547414 8.799025 3.730686 4.829850 7.727815 22 C 7.270559 9.521309 4.875021 3.508335 8.343738 23 C 7.190352 9.401638 5.085704 2.591206 8.170476 24 C 6.363462 8.533020 4.248317 3.508902 7.345095 25 C 5.530829 7.726982 2.867745 4.831009 6.645738 26 C 4.018068 4.363504 4.421552 11.335313 4.647515 27 C 4.390312 4.473172 5.177616 11.501023 4.770023 28 C 5.474340 5.047074 6.526875 12.814195 5.615340 29 C 6.166009 5.501314 7.202011 13.905227 6.287931 30 C 5.907622 5.408155 6.683546 13.778271 6.194962 31 C 4.902426 4.858704 5.358712 12.559585 5.424184 32 H 2.100209 2.150289 6.356998 9.658094 1.081901 33 H 3.230214 2.148926 6.155771 12.279136 3.145715 34 H 3.253733 5.037944 1.905805 8.155853 4.394671 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899153 8.925827 3.349426 7.712845 8.199220 37 H 6.919592 9.124972 4.072019 5.633692 8.124342 38 H 8.103905 10.335517 5.833612 3.490935 9.145852 39 H 6.619740 8.676850 4.888210 3.492330 7.480777 40 H 5.115366 7.205853 2.520777 5.645355 6.206882 41 H 4.181886 4.544962 4.920267 10.692400 4.576213 42 H 7.113265 6.226655 8.275346 14.906665 7.112544 43 H 6.704507 6.077645 7.445159 14.691756 6.963778 44 H 3.259602 3.955544 4.080057 10.965149 4.116279 45 H 2.520742 4.186082 2.760401 9.208922 3.749353 46 H 5.634846 6.959448 2.985557 9.629299 6.662825 47 H 6.634149 7.914830 3.468628 10.540057 7.738669 48 H 6.076897 6.932245 4.175804 11.318458 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379858 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206962 4.782688 4.811617 3.912248 4.669268 18 C 6.669424 4.379718 4.263870 3.667461 4.342954 19 C 10.374492 8.959069 8.918724 8.913584 9.256462 20 C 7.386162 5.359536 5.275983 4.929740 5.473940 21 C 8.379373 6.405330 6.522811 6.142206 6.763195 22 C 9.258847 7.483794 7.588393 7.339765 7.878748 23 C 9.256718 7.670919 7.619975 7.537286 7.927649 24 C 8.367844 6.824734 6.587828 6.593387 6.867907 25 C 7.390210 5.626449 5.332678 5.231829 5.558177 26 C 3.299747 2.514497 1.523586 2.534748 2.994842 27 C 3.724047 3.582629 2.532698 3.619725 3.661318 28 C 4.385389 4.722796 3.806959 4.766751 4.653910 29 C 4.687416 5.081946 4.350881 5.121835 5.093094 30 C 4.351610 4.392888 3.848361 4.420315 4.634200 31 C 3.660612 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585505 4.860578 5.904344 34 H 4.397158 2.661770 1.921872 2.470083 3.062075 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125463 5.740517 5.870902 4.948538 5.668863 37 H 8.625119 6.561791 6.816809 6.309118 7.040328 38 H 10.098515 8.346798 8.551246 8.271031 8.857026 39 H 8.615000 7.279926 6.928048 7.069139 7.210627 40 H 6.837137 5.136384 4.614040 4.607229 4.787259 41 H 4.018574 3.823989 2.724626 3.859936 3.813269 42 H 5.519596 6.129948 5.434746 6.172661 6.057185 43 H 4.996910 5.073692 4.697673 5.095519 5.347371 44 H 2.718990 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068710 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862980 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402402 22 C 5.975350 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749205 10.281013 6.755767 27 C 4.868255 7.229969 6.544738 10.512122 7.359888 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983922 8.545613 12.897762 9.538754 30 C 5.869174 8.214645 7.958922 12.719560 9.088155 31 C 4.527891 6.852969 6.606898 11.479947 7.760431 32 H 6.768169 7.946687 7.060856 8.904230 7.157142 33 H 5.721262 7.616368 7.214058 11.287725 8.079078 34 H 2.423307 4.170788 3.155573 7.093345 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215237 6.603770 2.939255 37 H 4.825934 2.737566 2.728297 4.581538 2.162645 38 H 6.862945 5.066136 4.646251 2.673963 3.406732 39 H 6.183339 5.881612 4.632053 2.674488 3.407301 40 H 3.779801 4.033573 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264780 9.746492 6.893091 42 H 7.638027 10.050816 9.622183 13.915194 10.609144 43 H 6.515045 8.776700 8.662094 13.614897 9.866100 44 H 3.376757 5.133189 5.001423 9.872511 6.121798 45 H 2.554184 3.920949 3.532039 8.118878 4.475620 46 H 2.763856 4.791719 4.182510 8.565529 5.078149 47 H 2.689340 4.480397 4.393034 9.430217 5.579039 48 H 3.434342 5.703698 5.399227 10.233806 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029960 9.070144 9.021930 7.912597 6.702600 27 C 8.693259 9.599845 9.351822 8.128880 7.044993 28 C 10.076019 10.982749 10.710325 9.465554 8.406265 29 C 10.839028 11.845407 11.699222 10.509104 9.368465 30 C 10.323042 11.429445 11.446177 10.350729 9.120975 31 C 8.969693 10.100006 10.178244 9.135219 7.873595 32 H 7.940271 8.389072 8.111455 7.339849 6.831476 33 H 9.098691 10.063277 10.119534 9.214567 8.156754 34 H 5.101004 5.995343 5.840101 4.722211 3.528049 35 H 6.800793 8.069977 8.397423 7.540837 6.166308 36 H 2.928292 4.248914 5.272147 5.287062 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244086 9.036018 8.656748 7.381737 6.399176 42 H 11.916316 12.911645 12.736542 11.525846 10.407206 43 H 11.054637 12.213242 12.312929 11.263330 10.000937 44 H 7.088608 8.245699 8.555073 7.776963 6.541118 45 H 5.419250 6.517932 6.812269 6.091300 4.901677 46 H 6.433237 7.420234 7.299544 6.144489 4.914643 47 H 6.774075 7.930429 8.086467 7.124115 5.812661 48 H 7.825991 8.928262 8.927685 7.816095 6.534627 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616948 5.600280 6.417944 7.181056 7.194803 33 H 3.148160 3.671650 4.080252 4.070598 3.593797 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294817 8.306224 9.593913 10.024531 9.210572 37 H 8.335426 9.139965 10.509762 11.159156 10.518714 38 H 10.049558 10.624830 12.009946 12.843228 12.381158 39 H 8.134077 8.165251 9.447524 10.583536 10.567226 40 H 5.881362 6.107141 7.445948 8.457209 8.301738 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321367 3.651459 4.732496 5.438040 5.221052 47 H 4.004022 4.723063 5.635193 5.956286 5.402156 48 H 2.662843 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462101 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026039 4.972631 0.000000 35 H 2.829464 7.117589 4.766393 3.474561 0.000000 36 H 7.850880 8.751909 8.539373 5.213390 5.205144 37 H 9.141939 8.403447 9.278343 5.631055 6.814878 38 H 11.035653 9.149321 10.906060 7.019978 8.938916 39 H 9.429225 7.386042 9.487682 5.010180 8.078586 40 H 7.113779 6.459480 7.565918 2.740069 5.624288 41 H 3.368894 5.262451 4.235590 3.170677 4.520368 42 H 3.389605 7.960970 4.837572 6.929719 6.060490 43 H 2.135754 7.984204 4.096517 6.552614 4.572661 44 H 2.806491 5.154002 2.676837 3.641806 2.556949 45 H 4.104421 4.599071 3.786383 2.555045 3.024812 46 H 4.246076 7.405854 6.245131 2.639476 3.062180 47 H 4.424373 8.587221 6.821987 3.870946 2.512267 48 H 3.062524 7.870425 5.725293 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301636 4.959095 4.305496 0.000000 40 H 4.763455 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801651 10.082771 7.316173 5.416185 42 H 11.087534 12.242285 13.914770 11.558756 9.475791 43 H 9.723459 11.167120 13.133729 11.532041 9.223430 44 H 6.023853 7.103643 9.055034 8.290351 6.096569 45 H 4.826091 5.525864 7.338621 6.660655 4.587159 46 H 5.803125 6.868285 8.444920 6.372307 4.036964 47 H 5.371101 6.958238 8.858601 7.544093 5.157610 48 H 6.700430 8.105737 9.917371 8.081579 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490522 6.393202 6.056329 4.762126 4.404014 47 H 4.891513 6.870248 5.982051 4.903851 4.822664 48 H 3.550619 5.129055 4.541985 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594405983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000024 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 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1505. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000047 0.000000600 0.000000238 2 9 0.000000321 0.000001066 0.000000635 3 9 -0.000000313 0.000000478 -0.000000049 4 8 -0.000000103 -0.000000006 -0.000000033 5 7 0.000000562 -0.000000124 0.000000462 6 7 0.000000659 -0.000000555 0.000000229 7 7 0.000000987 -0.000000431 0.000000571 8 7 -0.000000154 0.000000009 -0.000000186 9 7 -0.000000452 -0.000002041 -0.000001122 10 6 0.000000839 -0.000000621 0.000000303 11 6 0.000000867 -0.000000116 0.000000511 12 6 0.000000428 0.000000184 0.000000390 13 6 0.000000001 0.000000329 0.000000138 14 6 -0.000000172 0.000000613 0.000000136 15 6 -0.000000554 0.000000808 -0.000000088 16 6 -0.000000191 0.000000393 0.000000070 17 6 -0.000000089 0.000000161 0.000000032 18 6 -0.000000168 -0.000000094 -0.000000159 19 6 -0.000000349 -0.000001738 -0.000000912 20 6 -0.000000208 -0.000000536 -0.000000380 21 6 -0.000000096 -0.000000723 -0.000000300 22 6 -0.000000225 -0.000001098 -0.000000524 23 6 -0.000000319 -0.000001326 -0.000000766 24 6 -0.000000416 -0.000001126 -0.000000781 25 6 -0.000000387 -0.000000727 -0.000000599 26 6 0.000000019 0.000000560 0.000000235 27 6 -0.000000151 0.000000419 0.000000064 28 6 -0.000000180 0.000000647 0.000000106 29 6 -0.000000031 0.000000970 0.000000368 30 6 0.000000128 0.000001126 0.000000546 31 6 0.000000154 0.000000929 0.000000460 32 1 0.000000886 -0.000001037 0.000000251 33 1 0.000000822 0.000000238 0.000000686 34 1 -0.000000119 -0.000000129 -0.000000175 35 1 -0.000000008 0.000000864 0.000000336 36 1 -0.000000037 0.000000140 0.000000030 37 1 0.000000045 -0.000000590 -0.000000190 38 1 -0.000000074 -0.000001266 -0.000000535 39 1 -0.000000576 -0.000001281 -0.000000932 40 1 -0.000000464 -0.000000583 -0.000000573 41 1 -0.000000253 0.000000140 -0.000000126 42 1 -0.000000052 0.000001141 0.000000406 43 1 0.000000250 0.000001402 0.000000719 44 1 0.000000586 0.000000431 0.000000610 45 1 0.000000467 0.000000011 0.000000335 46 1 -0.000000682 0.000000532 -0.000000288 47 1 -0.000000672 0.000000985 -0.000000113 48 1 -0.000000572 0.000000976 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000021 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -4.68D-11 DEPred=-6.30D-12 R= 7.44D+00 Trust test= 7.44D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-9.30455077D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 -0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000016 0.000004 NO Predicted change in Energy=-4.832017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976629 6.695424 2 9 0 -1.994689 10.815162 2.800201 3 9 0 2.387069 9.360035 -0.035991 4 8 0 1.081031 8.426380 4.479690 5 7 0 1.111806 11.204130 5.090489 6 7 0 2.122535 10.931641 5.940633 7 7 0 2.691118 12.623244 4.552737 8 7 0 -0.489728 7.380868 6.490461 9 7 0 3.765541 4.212361 11.970361 10 6 0 3.042681 11.807417 5.578799 11 6 0 1.467809 12.209645 4.271990 12 6 0 -0.110348 10.433938 5.116216 13 6 0 -0.055250 9.193685 4.184282 14 6 0 -1.352906 8.342868 4.379062 15 6 0 -1.366167 7.118968 3.456170 16 6 0 -1.476040 7.894213 5.808498 17 6 0 -2.183966 7.277353 8.050534 18 6 0 -0.864697 7.031786 7.769193 19 6 0 2.980429 4.692425 11.260084 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115395 6.360255 10.059251 22 6 0 0.815457 5.786610 10.908683 23 6 0 2.015176 5.282120 10.387267 24 6 0 2.268699 5.360167 9.011578 25 6 0 1.328061 5.933176 8.170870 26 6 0 0.069020 9.646631 2.734898 27 6 0 1.185418 9.289382 1.978348 28 6 0 1.299984 9.719845 0.665840 29 6 0 0.336205 10.505666 0.054435 30 6 0 -0.782283 10.869043 0.796881 31 6 0 -0.894951 10.438599 2.108465 32 1 0 4.000110 11.862380 6.079619 33 1 0 0.813077 12.606169 3.508441 34 1 0 0.897909 7.979766 5.329480 35 1 0 -2.211509 8.977344 4.142496 36 1 0 -2.733962 7.070002 8.957328 37 1 0 -1.029290 6.766912 10.479610 38 1 0 0.623729 5.734078 11.974927 39 1 0 3.197089 4.969549 8.608829 40 1 0 1.518919 5.987297 7.104940 41 1 0 1.958322 8.675349 2.423473 42 1 0 0.459786 10.823362 -0.974726 43 1 0 -1.569054 11.481934 0.371088 44 1 0 -0.941547 11.084412 4.839243 45 1 0 -0.251310 10.109643 6.148736 46 1 0 -0.485294 6.498882 3.638159 47 1 0 -2.260642 6.517204 3.635760 48 1 0 -1.365692 7.427315 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441395 3.879050 5.595336 2.844278 0.000000 6 N 5.931243 5.179519 6.185464 3.081464 1.348543 7 N 7.626798 5.319523 5.638919 4.495707 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375176 9 N 9.342805 12.683417 13.135876 9.004150 10.161682 10 C 7.211651 5.837832 6.159982 4.060483 2.081029 11 C 6.590656 4.012435 5.246334 3.808652 1.344522 12 C 4.083920 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712544 3.806204 5.595030 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333870 9.519654 4.973067 5.919760 18 C 2.540638 6.346787 8.770156 4.068364 5.337647 19 C 8.183165 11.567598 12.236829 7.970187 9.162857 20 C 3.979676 7.629916 9.467177 4.744726 6.048309 21 C 4.695247 8.721912 10.824737 6.068922 7.046825 22 C 6.069245 9.946393 11.620035 6.954917 7.955421 23 C 6.759229 10.210639 11.198751 6.757106 7.996383 24 C 6.292592 9.301325 9.893001 5.599127 7.131987 25 C 4.977815 7.982390 8.956419 4.461155 6.108885 26 C 5.260880 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143078 30 C 6.922492 2.342247 3.607710 4.796000 4.704777 31 C 5.602185 1.352672 4.066159 3.684594 3.674994 32 H 7.998997 6.912948 6.801788 4.784024 3.123134 33 H 6.771966 3.404829 5.057454 4.299507 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240277 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244513 10.599481 6.036818 6.843493 37 H 4.419104 8.734624 11.356658 6.573153 7.301768 38 H 6.765908 10.809677 12.669613 7.977230 8.806541 39 H 7.118196 9.739913 9.729616 5.785946 7.456348 40 H 4.922003 7.361012 7.944932 3.610099 5.607058 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869090 4.502731 2.595567 5.990168 6.112033 43 H 7.364213 2.554670 4.507669 5.765411 5.434789 44 H 4.146809 2.310692 6.149884 3.359350 2.072128 45 H 3.494277 3.840548 6.765634 2.719231 2.043495 46 H 4.204405 4.648733 5.471385 2.622365 5.176809 47 H 3.462206 4.386494 6.569982 3.940045 5.954572 48 H 4.608835 3.468011 4.877590 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442321 6.430790 0.000000 9 N 9.176373 11.265811 7.627323 0.000000 10 C 1.320824 1.357194 5.736146 9.952862 0.000000 11 C 2.201438 1.321502 5.663095 11.335830 2.085608 12 C 2.431695 3.599831 3.369527 10.035429 3.470162 13 C 3.293632 4.409101 2.965390 10.001753 4.286426 14 C 4.606402 5.891173 2.475586 10.044273 5.723955 15 C 5.734115 6.925393 3.169173 10.357328 6.776802 16 C 4.710963 6.426965 1.304380 8.888125 5.982037 17 C 6.029217 8.036142 2.305425 7.756021 7.344984 18 C 5.241761 7.365719 1.377540 6.858431 6.547677 19 C 8.243807 10.390866 6.482208 1.162479 9.105162 20 C 5.630245 7.867184 2.461140 5.389747 6.854082 21 C 6.547436 8.799048 3.730689 4.829850 7.727837 22 C 7.270578 9.521329 4.875023 3.508335 8.343758 23 C 7.190353 9.401636 5.085705 2.591206 8.170473 24 C 6.363441 8.532994 4.248315 3.508902 7.345069 25 C 5.530805 7.726955 2.867742 4.831009 6.645710 26 C 4.018073 4.363503 4.421553 11.335313 4.647519 27 C 4.390320 4.473170 5.177615 11.501022 4.770029 28 C 5.474348 5.047073 6.526874 12.814193 5.615347 29 C 6.166017 5.501315 7.202010 13.905227 6.287938 30 C 5.907628 5.408159 6.683547 13.778272 6.194969 31 C 4.902430 4.858706 5.358713 12.559586 5.424189 32 H 2.100209 2.150289 6.356995 9.658088 1.081901 33 H 3.230214 2.148926 6.155770 12.279135 3.145715 34 H 3.253734 5.037938 1.905805 8.155854 4.394669 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899150 8.925829 3.349426 7.712848 8.199217 37 H 6.919630 9.125015 4.072024 5.633691 8.124382 38 H 8.103936 10.335551 5.833615 3.490935 9.145885 39 H 6.619704 8.676805 4.888206 3.492330 7.480732 40 H 5.115320 7.205802 2.520771 5.645355 6.206831 41 H 4.181894 4.544957 4.920266 10.692398 4.576217 42 H 7.113273 6.226657 8.275346 14.906664 7.112552 43 H 6.704512 6.077650 7.445160 14.691757 6.963785 44 H 3.259601 3.955546 4.080061 10.965154 4.116279 45 H 2.520739 4.186082 2.760404 9.208928 3.749352 46 H 5.634848 6.959444 2.985556 9.629298 6.662825 47 H 6.634150 7.914828 3.468627 10.540055 7.738669 48 H 6.076900 6.932244 4.175804 11.318457 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379855 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883194 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965564 2.518998 1.503243 2.479218 17 C 7.206966 4.782692 4.811618 3.912248 4.669267 18 C 6.669426 4.379722 4.263872 3.667461 4.342953 19 C 10.374491 8.959073 8.918725 8.913584 9.256461 20 C 7.386163 5.359541 5.275984 4.929740 5.473938 21 C 8.379397 6.405350 6.522822 6.142209 6.763191 22 C 9.258868 7.483812 7.588403 7.339768 7.878744 23 C 9.256718 7.670923 7.619976 7.537287 7.927648 24 C 8.367823 6.824724 6.587821 6.593385 6.867909 25 C 7.390187 5.626437 5.332669 5.231826 5.558179 26 C 3.299743 2.514497 1.523586 2.534748 2.994841 27 C 3.724040 3.582629 2.532698 3.619725 3.661317 28 C 4.385383 4.722797 3.806959 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121835 5.093093 30 C 4.351610 4.392888 3.848361 4.420316 4.634199 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855913 3.585499 4.860576 5.904338 34 H 4.397152 2.661771 1.921872 2.470083 3.062075 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125466 5.740519 5.870903 4.948537 5.668862 37 H 8.625161 6.561824 6.816828 6.309125 7.040322 38 H 10.098548 8.346824 8.551260 8.271035 8.857020 39 H 8.614962 7.279906 6.928033 7.069135 7.210631 40 H 6.837092 5.136355 4.614019 4.607223 4.787266 41 H 4.018565 3.823989 2.724626 3.859936 3.813268 42 H 5.519594 6.129948 5.434746 6.172661 6.057184 43 H 4.996912 5.073692 4.697673 5.095519 5.347370 44 H 2.718993 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068704 4.220178 2.783011 2.168403 1.092503 47 H 6.834473 4.707050 3.511151 2.170146 1.092913 48 H 5.862976 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942209 3.762446 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281014 6.755768 27 C 4.868255 7.229969 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983922 8.545613 12.897761 9.538755 30 C 5.869175 8.214647 7.958924 12.719560 9.088156 31 C 4.527892 6.852971 6.606900 11.479948 7.760432 32 H 6.768167 7.946683 7.060853 8.904225 7.157139 33 H 5.721263 7.616374 7.214061 11.287724 8.079080 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825939 2.737561 2.728298 4.581537 2.162646 38 H 6.862948 5.066134 4.646251 2.673963 3.406732 39 H 6.183336 5.881616 4.632053 2.674489 3.407301 40 H 3.779798 4.033578 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915193 10.609144 43 H 6.515046 8.776702 8.662096 13.614898 9.866102 44 H 3.376760 5.133195 5.001429 9.872517 6.121805 45 H 2.554184 3.920952 3.532044 8.118883 4.475626 46 H 2.763856 4.791717 4.182509 8.565528 5.078148 47 H 2.689339 4.480394 4.393032 9.430215 5.579036 48 H 3.434342 5.703697 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029970 9.070153 9.021931 7.912589 6.702591 27 C 8.693267 9.599852 9.351822 8.128871 7.044983 28 C 10.076027 10.982756 10.710324 9.465544 8.406255 29 C 10.839037 11.845415 11.699222 10.509096 9.368455 30 C 10.323052 11.429454 11.446178 10.350721 9.120967 31 C 8.969704 10.100016 10.178245 9.135212 7.873587 32 H 7.940292 8.389091 8.111450 7.339819 6.831445 33 H 9.098715 10.063298 10.119535 9.214548 8.156733 34 H 5.101013 5.995351 5.840102 4.722203 3.528039 35 H 6.800797 8.069981 8.397423 7.540834 6.166305 36 H 2.928288 4.248912 5.272149 5.287068 4.290795 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244093 9.036024 8.656746 7.381726 6.399165 42 H 11.916325 12.911652 12.736541 11.525837 10.407196 43 H 11.054647 12.213251 12.312930 11.263323 10.000930 44 H 7.088629 8.245718 8.555079 7.776955 6.541108 45 H 5.419273 6.517952 6.812275 6.091291 4.901665 46 H 6.433232 7.420229 7.299543 6.144492 4.914646 47 H 6.774066 7.930420 8.086465 7.124120 5.812668 48 H 7.825988 8.928259 8.927684 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616953 5.600288 6.417954 7.181066 7.194811 33 H 3.148151 3.671635 4.080236 4.070587 3.593792 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294817 8.306223 9.593913 10.024531 9.210573 37 H 8.335444 9.139981 10.509777 11.159173 10.518732 38 H 10.049572 10.624842 12.009958 12.843241 12.381172 39 H 8.134062 8.165234 9.447507 10.583520 10.567211 40 H 5.881343 6.107121 7.445928 8.457191 8.301721 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651457 4.732494 5.438038 5.221050 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232159 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462107 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026037 4.972624 0.000000 35 H 2.829465 7.117590 4.766394 3.474561 0.000000 36 H 7.850880 8.751904 8.539379 5.213390 5.205143 37 H 9.141958 8.403487 9.278385 5.631070 6.814886 38 H 11.035668 9.149355 10.906093 7.019989 8.938921 39 H 9.429211 7.385992 9.487646 5.010166 8.078581 40 H 7.113762 6.459427 7.565876 2.740044 5.624282 41 H 3.368894 5.262458 4.235574 3.170676 4.520368 42 H 3.389605 7.960981 4.837561 6.929719 6.060491 43 H 2.135754 7.984212 4.096515 6.552614 4.572662 44 H 2.806491 5.154002 2.676842 3.641807 2.556950 45 H 4.104421 4.599069 3.786385 2.555046 3.024810 46 H 4.246075 7.405855 6.245122 2.639477 3.062180 47 H 4.424373 8.587221 6.821983 3.870946 2.512267 48 H 3.062522 7.870429 5.725286 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305453 0.000000 38 H 4.707938 2.456662 0.000000 39 H 6.301644 4.959094 4.305496 0.000000 40 H 4.763464 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801665 10.082781 7.316155 5.416164 42 H 11.087535 12.242301 13.914783 11.558740 9.475773 43 H 9.723460 11.167139 13.133743 11.532027 9.223415 44 H 6.023858 7.103678 9.055061 8.290333 6.096544 45 H 4.826093 5.525901 7.338649 6.660636 4.587131 46 H 5.803124 6.868277 8.444913 6.372312 4.036974 47 H 5.371099 6.958224 8.858588 7.544102 5.157625 48 H 6.700429 8.105734 9.917367 8.081581 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772392 0.000000 46 H 3.490520 6.393200 6.056327 4.762127 4.404014 47 H 4.891512 6.870247 5.982050 4.903853 4.822664 48 H 3.550620 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594560229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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 3.55D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3083 1612. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 0.000000607 0.000000211 2 9 0.000000319 0.000001063 0.000000647 3 9 -0.000000348 0.000000495 -0.000000036 4 8 -0.000000124 -0.000000006 -0.000000140 5 7 0.000000675 -0.000000072 0.000000303 6 7 0.000000693 -0.000000562 0.000000363 7 7 0.000000806 -0.000000442 0.000000442 8 7 -0.000000116 -0.000000045 0.000000034 9 7 -0.000000435 -0.000002050 -0.000001108 10 6 0.000000836 -0.000000761 0.000000355 11 6 0.000000816 0.000000011 0.000000589 12 6 0.000000451 0.000000145 0.000000376 13 6 0.000000103 0.000000323 0.000000197 14 6 -0.000000114 0.000000612 0.000000103 15 6 -0.000000550 0.000000776 -0.000000094 16 6 -0.000000235 0.000000444 -0.000000008 17 6 0.000000048 0.000000158 -0.000000036 18 6 -0.000000150 -0.000000173 -0.000000050 19 6 -0.000000331 -0.000001760 -0.000000894 20 6 -0.000000230 -0.000000506 -0.000000381 21 6 -0.000000089 -0.000000706 -0.000000481 22 6 -0.000000195 -0.000001072 -0.000000523 23 6 -0.000000377 -0.000001289 -0.000000789 24 6 -0.000000470 -0.000001126 -0.000000861 25 6 -0.000000450 -0.000000732 -0.000000505 26 6 0.000000023 0.000000557 0.000000226 27 6 -0.000000115 0.000000411 0.000000026 28 6 -0.000000155 0.000000618 0.000000128 29 6 -0.000000023 0.000000986 0.000000362 30 6 0.000000148 0.000001127 0.000000517 31 6 0.000000100 0.000000940 0.000000469 32 1 0.000000908 -0.000001032 0.000000255 33 1 0.000000854 0.000000221 0.000000728 34 1 -0.000000185 -0.000000108 -0.000000135 35 1 -0.000000023 0.000000897 0.000000326 36 1 -0.000000010 0.000000134 0.000000025 37 1 0.000000063 -0.000000557 -0.000000176 38 1 -0.000000047 -0.000001251 -0.000000514 39 1 -0.000000578 -0.000001311 -0.000000912 40 1 -0.000000476 -0.000000617 -0.000000572 41 1 -0.000000267 0.000000151 -0.000000128 42 1 -0.000000049 0.000001137 0.000000409 43 1 0.000000243 0.000001401 0.000000728 44 1 0.000000573 0.000000438 0.000000573 45 1 0.000000459 0.000000020 0.000000374 46 1 -0.000000677 0.000000538 -0.000000284 47 1 -0.000000687 0.000000981 -0.000000108 48 1 -0.000000570 0.000000988 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000032 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 1.05D-11 DEPred=-4.83D-12 R=-2.16D+00 Trust test=-2.16D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.80058659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.686626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976627 6.695421 2 9 0 -1.994689 10.815157 2.800202 3 9 0 2.387076 9.360048 -0.035988 4 8 0 1.081034 8.426378 4.479689 5 7 0 1.111800 11.204132 5.090491 6 7 0 2.122536 10.931641 5.940626 7 7 0 2.691099 12.623261 4.552742 8 7 0 -0.489727 7.380862 6.490458 9 7 0 3.765536 4.212355 11.970363 10 6 0 3.042675 11.807425 5.578794 11 6 0 1.467791 12.209657 4.272000 12 6 0 -0.110350 10.433932 5.116218 13 6 0 -0.055248 9.193682 4.184281 14 6 0 -1.352903 8.342862 4.379059 15 6 0 -1.366159 7.118962 3.456167 16 6 0 -1.476039 7.894207 5.808494 17 6 0 -2.183964 7.277353 8.050532 18 6 0 -0.864696 7.031784 7.769192 19 6 0 2.980425 4.692420 11.260085 20 6 0 0.122872 6.437169 8.679379 21 6 0 -0.115379 6.360289 10.059255 22 6 0 0.815472 5.786643 10.908687 23 6 0 2.015174 5.282116 10.387268 24 6 0 2.268681 5.360129 9.011573 25 6 0 1.328045 5.933139 8.170864 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185423 9.289386 1.978350 28 6 0 1.299990 9.719852 0.665843 29 6 0 0.336209 10.505672 0.054438 30 6 0 -0.782281 10.869045 0.796884 31 6 0 -0.894950 10.438598 2.108467 32 1 0 4.000106 11.862390 6.079608 33 1 0 0.813052 12.606185 3.508459 34 1 0 0.897912 7.979762 5.329479 35 1 0 -2.211506 8.977337 4.142491 36 1 0 -2.733959 7.070002 8.957327 37 1 0 -1.029261 6.766976 10.479616 38 1 0 0.623756 5.734138 11.974935 39 1 0 3.197058 4.969483 8.608822 40 1 0 1.518891 5.987235 7.104931 41 1 0 1.958328 8.675355 2.423475 42 1 0 0.459790 10.823371 -0.974722 43 1 0 -1.569053 11.481935 0.371091 44 1 0 -0.941552 11.084403 4.839247 45 1 0 -0.251309 10.109636 6.148737 46 1 0 -0.485286 6.498878 3.638157 47 1 0 -2.260634 6.517197 3.635754 48 1 0 -1.365682 7.427310 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441390 3.879046 5.595334 2.844282 0.000000 6 N 5.931243 5.179515 6.185451 3.081461 1.348543 7 N 7.626792 5.319516 5.638922 4.495717 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375178 9 N 9.342804 12.683416 13.135880 9.004151 10.161688 10 C 7.211650 5.837826 6.159971 4.060486 2.081029 11 C 6.590647 4.012429 5.246343 3.808663 1.344522 12 C 4.083913 3.009983 5.825426 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712548 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333865 9.519655 4.973066 5.919755 18 C 2.540638 6.346783 8.770158 4.068364 5.337645 19 C 8.183164 11.567597 12.236833 7.970188 9.162862 20 C 3.979676 7.629913 9.467178 4.744726 6.048308 21 C 4.695248 8.721898 10.824729 6.068911 7.046800 22 C 6.069246 9.946381 11.620029 6.954907 7.955401 23 C 6.759228 10.210637 11.198754 6.757106 7.996386 24 C 6.292590 9.301333 9.893014 5.599139 7.132014 25 C 4.977813 7.982398 8.956432 4.461169 6.108914 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670761 29 C 7.835390 3.614981 2.350891 4.945814 5.143074 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602182 1.352672 4.066159 3.684594 3.674990 32 H 7.998998 6.912942 6.801772 4.784026 3.123134 33 H 6.771953 3.404822 5.057476 4.299521 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225200 3.355306 4.111166 36 H 2.447720 7.244508 10.599482 6.036818 6.843487 37 H 4.419106 8.734599 11.356641 6.573133 7.301723 38 H 6.765909 10.809659 12.669601 7.977215 8.806508 39 H 7.118194 9.739929 9.729639 5.785967 7.456393 40 H 4.921999 7.361031 7.944957 3.610129 5.607112 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364210 2.554670 4.507669 5.765411 5.434785 44 H 4.146798 2.310692 6.149885 3.359350 2.072127 45 H 3.494272 3.840550 6.765633 2.719231 2.043495 46 H 4.204409 4.648735 5.471389 2.622363 5.176811 47 H 3.462212 4.386495 6.569985 3.940044 5.954572 48 H 4.608838 3.468013 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442326 6.430796 0.000000 9 N 9.176381 11.265827 7.627323 0.000000 10 C 1.320824 1.357194 5.736153 9.952877 0.000000 11 C 2.201438 1.321502 5.663100 11.335840 2.085608 12 C 2.431695 3.599830 3.369525 10.035428 3.470162 13 C 3.293629 4.409104 2.965390 10.001753 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723955 15 C 5.734113 6.925397 3.169172 10.357326 6.776802 16 C 4.710966 6.426967 1.304380 8.888125 5.982041 17 C 6.029218 8.036137 2.305425 7.756020 7.344984 18 C 5.241764 7.365721 1.377540 6.858430 6.547682 19 C 8.243815 10.390880 6.482207 1.162479 9.105176 20 C 5.630249 7.867189 2.461140 5.389747 6.854089 21 C 6.547413 8.799024 3.730685 4.829851 7.727815 22 C 7.270560 9.521311 4.875020 3.508336 8.343741 23 C 7.190360 9.401647 5.085704 2.591206 8.170485 24 C 6.363475 8.533035 4.248317 3.508902 7.345111 25 C 5.530841 7.726995 2.867745 4.831009 6.645752 26 C 4.018066 4.363504 4.421553 11.335314 4.647513 27 C 4.390309 4.473173 5.177617 11.501024 4.770021 28 C 5.474336 5.047074 6.526876 12.814196 5.615337 29 C 6.166005 5.501312 7.202011 13.905229 6.287927 30 C 5.907619 5.408153 6.683547 13.778272 6.194959 31 C 4.902424 4.858702 5.358713 12.559587 5.424182 32 H 2.100209 2.150289 6.357003 9.658108 1.081901 33 H 3.230214 2.148926 6.155773 12.279143 3.145715 34 H 3.253735 5.037948 1.905805 8.155854 4.394675 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899151 8.925823 3.349426 7.712845 8.199217 37 H 6.919587 9.124965 4.072018 5.633692 8.124336 38 H 8.103904 10.335515 5.833612 3.490935 9.145851 39 H 6.619758 8.676871 4.888210 3.492330 7.480799 40 H 5.115383 7.205872 2.520778 5.645355 6.206902 41 H 4.181883 4.544964 4.920268 10.692401 4.576212 42 H 7.113261 6.226652 8.275346 14.906666 7.112540 43 H 6.704504 6.077642 7.445160 14.691758 6.963774 44 H 3.259602 3.955543 4.080057 10.965151 4.116279 45 H 2.520743 4.186082 2.760402 9.208924 3.749354 46 H 5.634846 6.959451 2.985555 9.629295 6.662826 47 H 6.634149 7.914831 3.468626 10.540054 7.738670 48 H 6.076896 6.932246 4.175803 11.318454 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206958 4.782684 4.811615 3.912248 4.669270 18 C 6.669424 4.379717 4.263870 3.667461 4.342954 19 C 10.374500 8.959071 8.918725 8.913584 9.256459 20 C 7.386165 5.359537 5.275983 4.929739 5.473938 21 C 8.379371 6.405327 6.522809 6.142205 6.763195 22 C 9.258847 7.483792 7.588392 7.339765 7.878746 23 C 9.256725 7.670921 7.619975 7.537286 7.927646 24 C 8.367856 6.824739 6.587831 6.593387 6.867903 25 C 7.390220 5.626454 5.332680 5.231829 5.558173 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724049 3.582629 2.532698 3.619725 3.661319 28 C 4.385391 4.722796 3.806959 4.766751 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420315 4.634201 31 C 3.660611 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585506 4.860578 5.904346 34 H 4.397162 2.661770 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125457 5.740512 5.870901 4.948538 5.668866 37 H 8.625111 6.561784 6.816805 6.309117 7.040329 38 H 10.098512 8.346794 8.551243 8.271031 8.857026 39 H 8.615017 7.279934 6.928052 7.069139 7.210622 40 H 6.837152 5.136392 4.614045 4.607229 4.787254 41 H 4.018577 3.823988 2.724626 3.859937 3.813269 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996908 5.073692 4.697673 5.095519 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068712 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715883 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203275 4.267236 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158060 3.762393 2.485251 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281014 6.755767 27 C 4.868256 7.229969 6.544739 10.512123 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897763 9.538755 30 C 5.869174 8.214644 7.958922 12.719561 9.088155 31 C 4.527891 6.852967 6.606898 11.479948 7.760431 32 H 6.768171 7.946687 7.060860 8.904244 7.157149 33 H 5.721261 7.616362 7.214057 11.287731 8.079079 34 H 2.423307 4.170787 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215236 6.603770 2.939254 37 H 4.825933 2.737567 2.728297 4.581538 2.162645 38 H 6.862945 5.066137 4.646251 2.673963 3.406732 39 H 6.183339 5.881612 4.632052 2.674488 3.407301 40 H 3.779801 4.033572 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746493 6.893092 42 H 7.638027 10.050815 9.622183 13.915195 10.609144 43 H 6.515045 8.776699 8.662093 13.614898 9.866100 44 H 3.376754 5.133183 5.001420 9.872513 6.121797 45 H 2.554183 3.920944 3.532037 8.118880 4.475620 46 H 2.763856 4.791720 4.182509 8.565525 5.078147 47 H 2.689340 4.480400 4.393034 9.430214 5.579037 48 H 3.434342 5.703699 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029958 9.070143 9.021931 7.912599 6.702602 27 C 8.693257 9.599844 9.351823 8.128883 7.044996 28 C 10.076017 10.982748 10.710326 9.465557 8.406268 29 C 10.839026 11.845406 11.699223 10.509107 9.368467 30 C 10.323040 11.429444 11.446178 10.350731 9.120978 31 C 8.969691 10.100005 10.178245 9.135222 7.873597 32 H 7.940272 8.389076 8.111467 7.339867 6.831492 33 H 9.098688 10.063276 10.119540 9.214577 8.156763 34 H 5.101003 5.995342 5.840102 4.722214 3.528052 35 H 6.800792 8.069977 8.397423 7.540837 6.166308 36 H 2.928293 4.248915 5.272147 5.287061 4.290788 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244084 9.036017 8.656749 7.381740 6.399179 42 H 11.916315 12.911643 12.736543 11.525848 10.407208 43 H 11.054635 12.213241 12.312929 11.263332 10.000939 44 H 7.088603 8.245696 8.555074 7.776967 6.541121 45 H 5.419246 6.517930 6.812270 6.091304 4.901682 46 H 6.433236 7.420233 7.299541 6.144484 4.914638 47 H 6.774076 7.930428 8.086464 7.124109 5.812656 48 H 7.825991 8.928260 8.927682 7.816091 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616946 5.600277 6.417940 7.181051 7.194799 33 H 3.148163 3.671654 4.080256 4.070601 3.593798 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593913 10.024530 9.210570 37 H 8.335423 9.139962 10.509759 11.159153 10.518710 38 H 10.049556 10.624828 12.009944 12.843226 12.381156 39 H 8.134082 8.165256 9.447528 10.583540 10.567230 40 H 5.881367 6.107147 7.445953 8.457214 8.301742 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732498 5.438042 5.221054 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462098 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026042 4.972635 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850878 8.751907 8.539365 5.213389 5.205144 37 H 9.141935 8.403442 9.278335 5.631052 6.814877 38 H 11.035651 9.149322 10.906056 7.019976 8.938916 39 H 9.429229 7.386066 9.487697 5.010184 8.078587 40 H 7.113784 6.459502 7.565931 2.740075 5.624289 41 H 3.368894 5.262448 4.235596 3.170677 4.520368 42 H 3.389605 7.960965 4.837575 6.929719 6.060490 43 H 2.135754 7.984200 4.096515 6.552614 4.572660 44 H 2.806492 5.154002 2.676835 3.641806 2.556948 45 H 4.104422 4.599071 3.786382 2.555045 3.024814 46 H 4.246077 7.405855 6.245134 2.639474 3.062180 47 H 4.424374 8.587222 6.821988 3.870945 2.512267 48 H 3.062525 7.870424 5.725296 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305469 0.000000 38 H 4.707944 2.456663 0.000000 39 H 6.301635 4.959095 4.305496 0.000000 40 H 4.763454 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801648 10.082769 7.316178 5.416191 42 H 11.087534 12.242282 13.914768 11.558760 9.475795 43 H 9.723457 11.167117 13.133726 11.532045 9.223434 44 H 6.023846 7.103635 9.055030 8.290358 6.096575 45 H 4.826085 5.525857 7.338616 6.660662 4.587168 46 H 5.803127 6.868285 8.444919 6.372300 4.036957 47 H 5.371105 6.958241 8.858602 7.544086 5.157602 48 H 6.700432 8.105738 9.917370 8.081574 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393204 6.056330 4.762125 4.404013 47 H 4.891513 6.870249 5.982051 4.903850 4.822664 48 H 3.550619 5.129056 4.541986 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593785942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000022 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2353 1316. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000053 0.000000597 0.000000207 2 9 0.000000344 0.000001062 0.000000624 3 9 -0.000000297 0.000000469 -0.000000063 4 8 -0.000000121 -0.000000006 -0.000000020 5 7 0.000000599 -0.000000112 0.000000494 6 7 0.000000614 -0.000000511 0.000000175 7 7 0.000001029 -0.000000376 0.000000519 8 7 -0.000000220 0.000000074 -0.000000278 9 7 -0.000000418 -0.000002060 -0.000001091 10 6 0.000000832 -0.000000690 0.000000376 11 6 0.000000803 -0.000000192 0.000000522 12 6 0.000000441 0.000000199 0.000000402 13 6 -0.000000018 0.000000344 0.000000126 14 6 -0.000000195 0.000000608 0.000000171 15 6 -0.000000546 0.000000812 -0.000000091 16 6 -0.000000117 0.000000375 0.000000128 17 6 -0.000000160 0.000000164 0.000000064 18 6 -0.000000124 -0.000000070 -0.000000264 19 6 -0.000000619 -0.000001575 -0.000001156 20 6 -0.000000199 -0.000000544 -0.000000385 21 6 -0.000000069 -0.000000767 -0.000000177 22 6 -0.000000029 -0.000001196 -0.000000577 23 6 -0.000000259 -0.000001359 -0.000000708 24 6 -0.000000427 -0.000001140 -0.000000556 25 6 -0.000000288 -0.000000767 -0.000000598 26 6 0.000000019 0.000000561 0.000000220 27 6 -0.000000192 0.000000428 0.000000101 28 6 -0.000000170 0.000000639 0.000000114 29 6 -0.000000037 0.000000976 0.000000353 30 6 0.000000107 0.000001130 0.000000575 31 6 0.000000178 0.000000905 0.000000483 32 1 0.000000903 -0.000001025 0.000000255 33 1 0.000000830 0.000000242 0.000000679 34 1 -0.000000101 -0.000000131 -0.000000183 35 1 0.000000003 0.000000850 0.000000339 36 1 -0.000000064 0.000000129 0.000000063 37 1 0.000000008 -0.000000594 -0.000000193 38 1 -0.000000097 -0.000001271 -0.000000585 39 1 -0.000000608 -0.000001239 -0.000000936 40 1 -0.000000465 -0.000000559 -0.000000587 41 1 -0.000000253 0.000000138 -0.000000131 42 1 -0.000000051 0.000001141 0.000000395 43 1 0.000000252 0.000001403 0.000000714 44 1 0.000000591 0.000000426 0.000000623 45 1 0.000000476 0.000000026 0.000000302 46 1 -0.000000693 0.000000534 -0.000000293 47 1 -0.000000670 0.000000982 -0.000000118 48 1 -0.000000573 0.000000969 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000053 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 3.18D-11 DEPred=-7.69D-12 R=-4.14D+00 Trust test=-4.14D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.99473864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 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0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.681406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976629 6.695426 2 9 0 -1.994688 10.815167 2.800202 3 9 0 2.387061 9.360024 -0.035996 4 8 0 1.081029 8.426382 4.479690 5 7 0 1.111812 11.204130 5.090487 6 7 0 2.122536 10.931642 5.940637 7 7 0 2.691133 12.623231 4.552729 8 7 0 -0.489729 7.380874 6.490464 9 7 0 3.765544 4.212366 11.970361 10 6 0 3.042688 11.807410 5.578800 11 6 0 1.467823 12.209635 4.271981 12 6 0 -0.110345 10.433942 5.116214 13 6 0 -0.055251 9.193687 4.184282 14 6 0 -1.352908 8.342873 4.379065 15 6 0 -1.366173 7.118973 3.456174 16 6 0 -1.476041 7.894218 5.808501 17 6 0 -2.183968 7.277352 8.050534 18 6 0 -0.864698 7.031787 7.769195 19 6 0 2.980431 4.692429 11.260084 20 6 0 0.122870 6.437171 8.679381 21 6 0 -0.115409 6.360225 10.059249 22 6 0 0.815443 5.786581 10.908679 23 6 0 2.015178 5.282122 10.387268 24 6 0 2.268714 5.360201 9.011583 25 6 0 1.328075 5.933207 8.170875 26 6 0 0.069018 9.646631 2.734898 27 6 0 1.185414 9.289377 1.978346 28 6 0 1.299979 9.719838 0.665837 29 6 0 0.336201 10.505660 0.054433 30 6 0 -0.782285 10.869042 0.796880 31 6 0 -0.894952 10.438600 2.108465 32 1 0 4.000115 11.862374 6.079623 33 1 0 0.813096 12.606156 3.508426 34 1 0 0.897908 7.979769 5.329481 35 1 0 -2.211510 8.977351 4.142501 36 1 0 -2.733965 7.069999 8.957328 37 1 0 -1.029318 6.766855 10.479606 38 1 0 0.623703 5.734024 11.974920 39 1 0 3.197116 4.969607 8.608837 40 1 0 1.518945 5.987352 7.104949 41 1 0 1.958317 8.675343 2.423471 42 1 0 0.459780 10.823354 -0.974729 43 1 0 -1.569055 11.481935 0.371087 44 1 0 -0.941542 11.084418 4.839241 45 1 0 -0.251308 10.109649 6.148735 46 1 0 -0.485301 6.498886 3.638161 47 1 0 -2.260649 6.517210 3.635766 48 1 0 -1.365700 7.427320 2.407834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916359 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634438 4.241110 4.792580 0.000000 5 N 5.441401 3.879051 5.595339 2.844276 0.000000 6 N 5.931245 5.179521 6.185475 3.081466 1.348543 7 N 7.626805 5.319527 5.638916 4.495699 2.190271 8 N 2.553702 5.260923 7.401867 2.757459 4.375174 9 N 9.342806 12.683418 13.135875 9.004149 10.161679 10 C 7.211655 5.837835 6.159990 4.060481 2.081029 11 C 6.590664 4.012438 5.246326 3.808643 1.344522 12 C 4.083926 3.009982 5.825427 2.419676 1.444825 13 C 4.031224 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874924 2.437448 3.842884 15 C 3.712540 3.806203 5.595027 2.957313 5.049742 16 C 1.734622 4.225021 7.157534 2.930452 4.262399 17 C 1.713046 6.333874 9.519653 4.973068 5.919766 18 C 2.540639 6.346789 8.770155 4.068365 5.337650 19 C 8.183166 11.567599 12.236827 7.970187 9.162855 20 C 3.979676 7.629918 9.467176 4.744727 6.048310 21 C 4.695247 8.721924 10.824745 6.068933 7.046848 22 C 6.069245 9.946403 11.620043 6.954926 7.955440 23 C 6.759230 10.210640 11.198750 6.757106 7.996382 24 C 6.292594 9.301317 9.892991 5.599117 7.131965 25 C 4.977817 7.982382 8.956408 4.461143 6.108861 26 C 5.260882 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654739 28 C 7.588177 4.075548 1.343050 4.033167 4.670766 29 C 7.835392 3.614981 2.350891 4.945814 5.143081 30 C 6.922494 2.342247 3.607710 4.796000 4.704779 31 C 5.602188 1.352672 4.066159 3.684594 3.674996 32 H 7.998999 6.912952 6.801800 4.784024 3.123134 33 H 6.771977 3.404831 5.057437 4.299495 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240274 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244516 10.599481 6.036820 6.843500 37 H 4.419103 8.734644 11.356674 6.573171 7.301810 38 H 6.765906 10.809692 12.669625 7.977243 8.806573 39 H 7.118198 9.739899 9.729598 5.785928 7.456309 40 H 4.922006 7.360996 7.944912 3.610072 5.607012 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112036 43 H 7.364216 2.554670 4.507669 5.765411 5.434792 44 H 4.146818 2.310691 6.149884 3.359350 2.072129 45 H 3.494284 3.840547 6.765635 2.719232 2.043495 46 H 4.204402 4.648732 5.471380 2.622366 5.176808 47 H 3.462199 4.386495 6.569979 3.940045 5.954571 48 H 4.608831 3.468009 4.877588 3.358153 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430786 0.000000 9 N 9.176368 11.265801 7.627323 0.000000 10 C 1.320824 1.357194 5.736142 9.952853 0.000000 11 C 2.201438 1.321502 5.663092 11.335824 2.085608 12 C 2.431694 3.599831 3.369528 10.035430 3.470162 13 C 3.293634 4.409098 2.965390 10.001753 4.286427 14 C 4.606403 5.891171 2.475586 10.044273 5.723954 15 C 5.734117 6.925390 3.169174 10.357329 6.776802 16 C 4.710962 6.426964 1.304381 8.888125 5.982036 17 C 6.029219 8.036148 2.305425 7.756022 7.344987 18 C 5.241761 7.365720 1.377540 6.858431 6.547677 19 C 8.243803 10.390858 6.482208 1.162479 9.105154 20 C 5.630244 7.867183 2.461140 5.389748 6.854080 21 C 6.547459 8.799073 3.730692 4.829850 7.727860 22 C 7.270598 9.521350 4.875025 3.508335 8.343777 23 C 7.190350 9.401630 5.085705 2.591205 8.170467 24 C 6.363414 8.532961 4.248313 3.508902 7.345035 25 C 5.530776 7.726922 2.867740 4.831009 6.645676 26 C 4.018079 4.363502 4.421553 11.335313 4.647522 27 C 4.390328 4.473166 5.177615 11.501021 4.770034 28 C 5.474357 5.047072 6.526874 12.814192 5.615354 29 C 6.166025 5.501317 7.202010 13.905226 6.287946 30 C 5.907634 5.408162 6.683547 13.778271 6.194975 31 C 4.902435 4.858708 5.358713 12.559586 5.424194 32 H 2.100209 2.150289 6.356990 9.658076 1.081901 33 H 3.230214 2.148926 6.155768 12.279129 3.145715 34 H 3.253734 5.037931 1.905804 8.155854 4.394666 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899153 8.925837 3.349426 7.712850 8.199222 37 H 6.919672 9.125062 4.072030 5.633690 8.124427 38 H 8.103968 10.335587 5.833618 3.490935 9.145920 39 H 6.619658 8.676750 4.888203 3.492330 7.480676 40 H 5.115266 7.205743 2.520766 5.645354 6.206770 41 H 4.181903 4.544951 4.920265 10.692397 4.576222 42 H 7.113281 6.226659 8.275345 14.906663 7.112561 43 H 6.704518 6.077655 7.445161 14.691757 6.963791 44 H 3.259599 3.955548 4.080063 10.965155 4.116279 45 H 2.520736 4.186082 2.760405 9.208929 3.749350 46 H 5.634851 6.959438 2.985558 9.629300 6.662824 47 H 6.634151 7.914825 3.468627 10.540057 7.738668 48 H 6.076904 6.932241 4.175805 11.318459 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379850 1.552341 0.000000 14 C 4.787467 2.541637 1.563886 0.000000 15 C 5.883190 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965566 2.518999 1.503243 2.479218 17 C 7.206974 4.782699 4.811620 3.912248 4.669264 18 C 6.669428 4.379727 4.263874 3.667462 4.342952 19 C 10.374486 8.959074 8.918726 8.913585 9.256462 20 C 7.386164 5.359545 5.275986 4.929740 5.473938 21 C 8.379421 6.405371 6.522834 6.142213 6.763187 22 C 9.258888 7.483829 7.588412 7.339771 7.878741 23 C 9.256715 7.670925 7.619977 7.537287 7.927649 24 C 8.367796 6.824710 6.587812 6.593383 6.867915 25 C 7.390159 5.626421 5.332658 5.231824 5.558185 26 C 3.299738 2.514497 1.523586 2.534747 2.994840 27 C 3.724033 3.582630 2.532698 3.619724 3.661315 28 C 4.385377 4.722797 3.806959 4.766750 4.653906 29 C 4.687410 5.081947 4.350881 5.121834 5.093090 30 C 4.351609 4.392888 3.848361 4.420315 4.634197 31 C 3.660611 3.108405 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211544 6.628245 7.627541 33 H 1.081162 2.855914 3.585492 4.860573 5.904331 34 H 4.397145 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735812 2.167487 1.093491 2.153882 36 H 8.125476 5.740526 5.870905 4.948537 5.668858 37 H 8.625206 6.561859 6.816848 6.309131 7.040316 38 H 10.098582 8.346850 8.551274 8.271040 8.857016 39 H 8.614916 7.279880 6.928017 7.069131 7.210639 40 H 6.837041 5.136322 4.613997 4.607218 4.787278 41 H 4.018556 3.823990 2.724626 3.859935 3.813265 42 H 5.519591 6.129949 5.434746 6.172660 6.057181 43 H 4.996914 5.073692 4.697673 5.095519 5.347369 44 H 2.718996 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732536 4.175758 46 H 6.068697 4.220178 2.783011 2.168403 1.092503 47 H 6.834470 4.707050 3.511151 2.170146 1.092913 48 H 5.862972 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430719 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594643 2.534336 1.468775 4.227269 0.000000 21 C 4.719461 3.025721 2.501355 3.715882 1.402402 22 C 5.975354 4.403165 3.772238 2.451087 2.423365 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942212 3.762446 2.451167 2.423813 25 C 4.158058 3.762400 2.485252 3.716587 1.401812 26 C 3.860725 6.240627 5.749207 10.281014 6.755769 27 C 4.868254 7.229969 6.544738 10.512120 7.359888 28 C 6.122595 8.522756 7.897413 11.846384 8.739472 29 C 6.573671 8.983923 8.545614 12.897761 9.538755 30 C 5.869175 8.214648 7.958925 12.719560 9.088157 31 C 4.527892 6.852973 6.606902 11.479948 7.760434 32 H 6.768165 7.946685 7.060851 8.904215 7.157135 33 H 5.721264 7.616384 7.214065 11.287720 8.079082 34 H 2.423306 4.170789 3.155575 7.093346 3.768570 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215238 6.603775 2.939257 37 H 4.825943 2.737556 2.728299 4.581537 2.162646 38 H 6.862950 5.066131 4.646251 2.673963 3.406732 39 H 6.183334 5.881620 4.632053 2.674489 3.407301 40 H 3.779796 4.033584 2.685856 4.591069 2.151790 41 H 4.885018 7.125780 6.264779 9.746489 6.893090 42 H 7.638027 10.050817 9.622184 13.915192 10.609145 43 H 6.515047 8.776705 8.662097 13.614899 9.866104 44 H 3.376763 5.133204 5.001435 9.872519 6.121810 45 H 2.554186 3.920960 3.532049 8.118885 4.475631 46 H 2.763856 4.791714 4.182508 8.565530 5.078148 47 H 2.689338 4.480388 4.393030 9.430216 5.579035 48 H 3.434342 5.703693 5.399226 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789240 2.410066 1.385614 0.000000 26 C 8.029981 9.070162 9.021931 7.912580 6.702581 27 C 8.693276 9.599860 9.351821 8.128861 7.044973 28 C 10.076036 10.982764 10.710324 9.465535 8.406245 29 C 10.839046 11.845423 11.699222 10.509087 9.368446 30 C 10.323062 11.429463 11.446179 10.350713 9.120958 31 C 8.969715 10.100025 10.178246 9.135204 7.873578 32 H 7.940315 8.389110 8.111442 7.339781 6.831408 33 H 9.098739 10.063318 10.119533 9.214523 8.156708 34 H 5.101023 5.995359 5.840102 4.722194 3.528027 35 H 6.800801 8.069984 8.397424 7.540832 6.166302 36 H 2.928283 4.248910 5.272152 5.287074 4.290801 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409863 3.873831 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244101 9.036031 8.656745 7.381716 6.399154 42 H 11.916334 12.911660 12.736541 11.525828 10.407187 43 H 11.054658 12.213261 12.312931 11.263315 10.000921 44 H 7.088651 8.245736 8.555082 7.776943 6.541095 45 H 5.419296 6.517971 6.812278 6.091278 4.901649 46 H 6.433228 7.420226 7.299545 6.144499 4.914654 47 H 6.774056 7.930412 8.086465 7.124129 5.812677 48 H 7.825986 8.928257 8.927685 7.816101 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616959 5.600296 6.417965 7.181076 7.194819 33 H 3.148140 3.671619 4.080221 4.070575 3.593785 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294819 8.306224 9.593913 10.024531 9.210575 37 H 8.335463 9.139998 10.509794 11.159191 10.518751 38 H 10.049586 10.624855 12.009971 12.843255 12.381187 39 H 8.134046 8.165217 9.447490 10.583504 10.567196 40 H 5.881322 6.107099 7.445908 8.457173 8.301703 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321363 3.651454 4.732490 5.438034 5.221048 47 H 4.004021 4.723060 5.635190 5.956283 5.402154 48 H 2.662842 3.187460 3.923778 4.232156 3.844606 31 32 33 34 35 31 C 0.000000 32 H 6.462113 0.000000 33 H 3.094450 4.161893 0.000000 34 H 4.431156 5.026034 4.972615 0.000000 35 H 2.829465 7.117590 4.766395 3.474561 0.000000 36 H 7.850883 8.751906 8.539392 5.213391 5.205143 37 H 9.141978 8.403531 9.278430 5.631087 6.814893 38 H 11.035682 9.149391 10.906126 7.020001 8.938926 39 H 9.429196 7.385930 9.487603 5.010150 8.078577 40 H 7.113744 6.459363 7.565829 2.740017 5.624276 41 H 3.368894 5.262466 4.235558 3.170676 4.520368 42 H 3.389605 7.960993 4.837550 6.929719 6.060491 43 H 2.135754 7.984220 4.096513 6.552614 4.572663 44 H 2.806491 5.154002 2.676847 3.641807 2.556951 45 H 4.104420 4.599066 3.786388 2.555047 3.024809 46 H 4.246073 7.405855 6.245112 2.639478 3.062180 47 H 4.424372 8.587221 6.821978 3.870947 2.512267 48 H 3.062521 7.870432 5.725278 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305439 0.000000 38 H 4.707932 2.456661 0.000000 39 H 6.301651 4.959094 4.305496 0.000000 40 H 4.763473 4.299951 4.958049 2.472598 0.000000 41 H 8.202799 8.801681 10.082793 7.316136 5.416140 42 H 11.087535 12.242319 13.914796 11.558724 9.475755 43 H 9.723462 11.167159 13.133758 11.532012 9.223398 44 H 6.023867 7.103715 9.055088 8.290311 6.096516 45 H 4.826101 5.525940 7.338677 6.660612 4.587098 46 H 5.803120 6.868270 8.444907 6.372323 4.036990 47 H 5.371092 6.958207 8.858576 7.544117 5.157646 48 H 6.700425 8.105730 9.917364 8.081588 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562594 7.194356 6.082831 1.772391 0.000000 46 H 3.490516 6.393196 6.056325 4.762128 4.404015 47 H 4.891509 6.870245 5.982049 4.903854 4.822663 48 H 3.550618 5.129051 4.541981 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594936606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000041 -0.000009 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2450 580. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000096 0.000000604 0.000000236 2 9 0.000000267 0.000001080 0.000000672 3 9 -0.000000366 0.000000510 -0.000000031 4 8 -0.000000142 -0.000000008 -0.000000196 5 7 0.000000639 -0.000000203 0.000000281 6 7 0.000000720 -0.000000518 0.000000414 7 7 0.000000826 -0.000000498 0.000000488 8 7 -0.000000237 0.000000012 -0.000000070 9 7 -0.000000494 -0.000002016 -0.000001161 10 6 0.000000810 -0.000000739 0.000000267 11 6 0.000000879 0.000000142 0.000000669 12 6 0.000000456 0.000000086 0.000000382 13 6 0.000000126 0.000000338 0.000000196 14 6 -0.000000089 0.000000651 0.000000123 15 6 -0.000000536 0.000000750 -0.000000088 16 6 -0.000000012 0.000000347 0.000000023 17 6 -0.000000007 0.000000161 -0.000000004 18 6 -0.000000205 -0.000000159 -0.000000064 19 6 -0.000000214 -0.000001837 -0.000000792 20 6 -0.000000212 -0.000000524 -0.000000282 21 6 -0.000000118 -0.000000696 -0.000000476 22 6 -0.000000206 -0.000001053 -0.000000559 23 6 -0.000000404 -0.000001280 -0.000000744 24 6 -0.000000494 -0.000001120 -0.000000920 25 6 -0.000000413 -0.000000747 -0.000000553 26 6 0.000000014 0.000000565 0.000000242 27 6 -0.000000109 0.000000415 0.000000007 28 6 -0.000000154 0.000000603 0.000000143 29 6 -0.000000027 0.000001002 0.000000361 30 6 0.000000169 0.000001122 0.000000480 31 6 0.000000158 0.000000912 0.000000454 32 1 0.000000880 -0.000001031 0.000000238 33 1 0.000000824 0.000000226 0.000000696 34 1 -0.000000207 -0.000000100 -0.000000105 35 1 -0.000000034 0.000000909 0.000000313 36 1 0.000000036 0.000000134 0.000000016 37 1 0.000000076 -0.000000541 -0.000000193 38 1 -0.000000041 -0.000001247 -0.000000501 39 1 -0.000000564 -0.000001326 -0.000000914 40 1 -0.000000500 -0.000000616 -0.000000577 41 1 -0.000000260 0.000000158 -0.000000132 42 1 -0.000000046 0.000001132 0.000000419 43 1 0.000000236 0.000001401 0.000000735 44 1 0.000000574 0.000000453 0.000000533 45 1 0.000000453 0.000000028 0.000000398 46 1 -0.000000688 0.000000546 -0.000000288 47 1 -0.000000697 0.000000977 -0.000000107 48 1 -0.000000570 0.000000995 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000048 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -2.46D-11 DEPred=-2.68D-11 R= 9.16D-01 Trust test= 9.16D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.98586532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971150D-03 Quartic linear search produced a step of -0.23879. Iteration 1 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 -0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 -0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 0.00000 2.56473 R12 2.49728 -0.00000 -0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 -0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 -0.00000 0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 -0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 -0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 -0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 -0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 -0.00000 0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 -0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 -0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 -0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 -0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 -0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 -0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 -0.00000 0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 -0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 -0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92935 -0.00000 -0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 -0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 -0.00000 0.00000 0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 -0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 -0.00000 0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 -0.00000 0.00000 -0.00000 2.15637 A42 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 -0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 0.00000 1.98996 A46 2.08841 0.00000 -0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 -0.00000 0.00000 0.00000 2.20472 A48 2.11496 -0.00000 -0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 -0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 0.00000 2.07519 A51 2.10846 0.00000 -0.00000 0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 -0.00000 0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 0.00000 2.07586 A54 2.09002 0.00000 -0.00000 0.00000 0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 -0.00000 0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 -0.00000 0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 -0.00000 0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 -0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 0.00000 -0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 -0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 -0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 0.00000 -0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 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D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 -0.00000 0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-9.056289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976643 6.695429 2 9 0 -1.994690 10.815160 2.800199 3 9 0 2.387068 9.360032 -0.035993 4 8 0 1.081032 8.426382 4.479690 5 7 0 1.111806 11.204133 5.090487 6 7 0 2.122533 10.931647 5.940635 7 7 0 2.691120 12.623243 4.552732 8 7 0 -0.489728 7.380868 6.490462 9 7 0 3.765539 4.212351 11.970359 10 6 0 3.042681 11.807420 5.578799 11 6 0 1.467812 12.209643 4.271984 12 6 0 -0.110348 10.433940 5.116214 13 6 0 -0.055249 9.193686 4.184281 14 6 0 -1.352905 8.342869 4.379064 15 6 0 -1.366166 7.118968 3.456174 16 6 0 -1.476039 7.894217 5.808500 17 6 0 -2.183963 7.277366 8.050539 18 6 0 -0.864696 7.031791 7.769196 19 6 0 2.980427 4.692417 11.260082 20 6 0 0.122871 6.437171 8.679382 21 6 0 -0.115402 6.360238 10.059251 22 6 0 0.815449 5.786590 10.908681 23 6 0 2.015175 5.282115 10.387267 24 6 0 2.268705 5.360180 9.011580 25 6 0 1.328068 5.933191 8.170873 26 6 0 0.069020 9.646630 2.734897 27 6 0 1.185418 9.289380 1.978347 28 6 0 1.299983 9.719841 0.665838 29 6 0 0.336203 10.505661 0.054433 30 6 0 -0.782285 10.869039 0.796879 31 6 0 -0.894952 10.438597 2.108464 32 1 0 4.000108 11.862386 6.079621 33 1 0 0.813082 12.606164 3.508432 34 1 0 0.897910 7.979768 5.329481 35 1 0 -2.211508 8.977345 4.142497 36 1 0 -2.733958 7.070022 8.957335 37 1 0 -1.029304 6.766882 10.479610 38 1 0 0.623715 5.734044 11.974923 39 1 0 3.197100 4.969573 8.608832 40 1 0 1.518932 5.987326 7.104945 41 1 0 1.958322 8.675349 2.423473 42 1 0 0.459783 10.823356 -0.974728 43 1 0 -1.569056 11.481930 0.371085 44 1 0 -0.941547 11.084414 4.839240 45 1 0 -0.251310 10.109647 6.148734 46 1 0 -0.485293 6.498882 3.638163 47 1 0 -2.260642 6.517204 3.635765 48 1 0 -1.365692 7.427313 2.407834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916351 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441388 3.879051 5.595337 2.844278 0.000000 6 N 5.931234 5.179520 6.185470 3.081466 1.348543 7 N 7.626791 5.319525 5.638918 4.495704 2.190271 8 N 2.553702 5.260923 7.401869 2.757461 4.375179 9 N 9.342806 12.683420 13.135878 9.004152 10.161690 10 C 7.211642 5.837834 6.159986 4.060483 2.081029 11 C 6.590649 4.012437 5.246330 3.808648 1.344522 12 C 4.083913 3.009983 5.825427 2.419676 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712548 3.806204 5.595030 2.957313 5.049743 16 C 1.734623 4.225019 7.157535 2.930452 4.262397 17 C 1.713046 6.333867 9.519654 4.973066 5.919754 18 C 2.540639 6.346787 8.770157 4.068365 5.337647 19 C 8.183166 11.567601 12.236830 7.970189 9.162864 20 C 3.979676 7.629918 9.467178 4.744728 6.048312 21 C 4.695247 8.721920 10.824743 6.068929 7.046841 22 C 6.069245 9.946400 11.620041 6.954923 7.955436 23 C 6.759229 10.210642 11.198753 6.757108 7.996389 24 C 6.292593 9.301322 9.892997 5.599124 7.131982 25 C 4.977817 7.982386 8.956415 4.461150 6.108876 26 C 5.260878 2.372472 3.623992 2.357430 3.010319 27 C 6.418400 3.621675 2.346598 2.648090 3.654738 28 C 7.588176 4.075548 1.343050 4.033168 4.670765 29 C 7.835390 3.614981 2.350891 4.945814 5.143080 30 C 6.922490 2.342247 3.607710 4.796000 4.704778 31 C 5.602182 1.352672 4.066159 3.684594 3.674995 32 H 7.998988 6.912951 6.801795 4.784026 3.123134 33 H 6.771960 3.404830 5.057445 4.299501 2.134907 34 H 4.096820 4.775337 5.736814 0.977314 3.240277 35 H 2.843562 2.286119 6.225201 3.355306 4.111166 36 H 2.447718 7.244509 10.599481 6.036818 6.843485 37 H 4.419104 8.734637 11.356669 6.573164 7.301793 38 H 6.765907 10.809688 12.669622 7.977239 8.806564 39 H 7.118197 9.739907 9.729608 5.785939 7.456335 40 H 4.922005 7.361003 7.944923 3.610085 5.607037 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869088 4.502731 2.595567 5.990168 6.112034 43 H 7.364210 2.554670 4.507669 5.765411 5.434791 44 H 4.146802 2.310692 6.149883 3.359350 2.072128 45 H 3.494269 3.840548 6.765634 2.719231 2.043495 46 H 4.204410 4.648733 5.471385 2.622365 5.176809 47 H 3.462211 4.386494 6.569983 3.940045 5.954572 48 H 4.608838 3.468010 4.877591 3.358152 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442324 6.430792 0.000000 9 N 9.176381 11.265819 7.627323 0.000000 10 C 1.320824 1.357194 5.736148 9.952871 0.000000 11 C 2.201438 1.321502 5.663097 11.335837 2.085608 12 C 2.431695 3.599831 3.369530 10.035436 3.470162 13 C 3.293634 4.409100 2.965392 10.001756 4.286427 14 C 4.606403 5.891172 2.475586 10.044273 5.723955 15 C 5.734117 6.925393 3.169171 10.357324 6.776803 16 C 4.710962 6.426963 1.304380 8.888125 5.982036 17 C 6.029209 8.036136 2.305425 7.756022 7.344977 18 C 5.241760 7.365719 1.377540 6.858431 6.547676 19 C 8.243815 10.390873 6.482208 1.162479 9.105170 20 C 5.630248 7.867187 2.461140 5.389748 6.854084 21 C 6.547452 8.799065 3.730691 4.829850 7.727854 22 C 7.270595 9.521347 4.875025 3.508335 8.343775 23 C 7.190360 9.401642 5.085705 2.591206 8.170480 24 C 6.363435 8.532986 4.248313 3.508903 7.345061 25 C 5.530795 7.726943 2.867740 4.831009 6.645699 26 C 4.018077 4.363503 4.421554 11.335316 4.647521 27 C 4.390325 4.473169 5.177617 11.501024 4.770032 28 C 5.474353 5.047073 6.526875 12.814195 5.615351 29 C 6.166021 5.501316 7.202012 13.905229 6.287943 30 C 5.907632 5.408161 6.683548 13.778274 6.194972 31 C 4.902433 4.858708 5.358714 12.559589 5.424192 32 H 2.100209 2.150289 6.356997 9.658098 1.081901 33 H 3.230214 2.148926 6.155772 12.279141 3.145715 34 H 3.253737 5.037937 1.905806 8.155856 4.394670 35 H 5.082963 6.123449 3.320573 10.941009 6.138305 36 H 6.899140 8.925820 3.349426 7.712849 8.199207 37 H 6.919655 9.125042 4.072029 5.633691 8.124409 38 H 8.103960 10.335577 5.833618 3.490935 9.145911 39 H 6.619689 8.676786 4.888203 3.492330 7.480715 40 H 5.115297 7.205776 2.520766 5.645355 6.206805 41 H 4.181899 4.544954 4.920267 10.692400 4.576220 42 H 7.113278 6.226658 8.275347 14.906666 7.112557 43 H 6.704515 6.077653 7.445161 14.691760 6.963788 44 H 3.259600 3.955546 4.080064 10.965161 4.116279 45 H 2.520738 4.186082 2.760408 9.208935 3.749351 46 H 5.634851 6.959442 2.985554 9.629293 6.662826 47 H 6.634151 7.914827 3.468623 10.540049 7.738669 48 H 6.076903 6.932244 4.175802 11.318454 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787468 2.541637 1.563887 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445185 2.965564 2.518998 1.503243 2.479218 17 C 7.206961 4.782688 4.811616 3.912248 4.669269 18 C 6.669426 4.379723 4.263873 3.667462 4.342952 19 C 10.374498 8.959079 8.918728 8.913584 9.256457 20 C 7.386166 5.359545 5.275986 4.929740 5.473936 21 C 8.379413 6.405364 6.522830 6.142212 6.763187 22 C 9.258884 7.483825 7.588410 7.339770 7.878739 23 C 9.256724 7.670929 7.619979 7.537287 7.927645 24 C 8.367816 6.824720 6.587818 6.593383 6.867908 25 C 7.390177 5.626431 5.332664 5.231824 5.558179 26 C 3.299741 2.514497 1.523586 2.534748 2.994842 27 C 3.724037 3.582629 2.532698 3.619725 3.661317 28 C 4.385381 4.722797 3.806959 4.766751 4.653909 29 C 4.687412 5.081946 4.350881 5.121835 5.093094 30 C 4.351610 4.392888 3.848361 4.420316 4.634199 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211544 6.628246 7.627541 33 H 1.081162 2.855913 3.585495 4.860574 5.904335 34 H 4.397151 2.661771 1.921872 2.470082 3.062074 35 H 4.899175 2.735812 2.167487 1.093491 2.153882 36 H 8.125460 5.740513 5.870901 4.948537 5.668865 37 H 8.625187 6.561845 6.816841 6.309130 7.040319 38 H 10.098572 8.346842 8.551270 8.271038 8.857016 39 H 8.614946 7.279897 6.928027 7.069131 7.210629 40 H 6.837069 5.136339 4.614008 4.607218 4.787268 41 H 4.018561 3.823989 2.724626 3.859936 3.813268 42 H 5.519593 6.129949 5.434746 6.172661 6.057184 43 H 4.996914 5.073693 4.697673 5.095519 5.347371 44 H 2.718994 1.091202 2.188457 2.810168 4.221130 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068702 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707049 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594643 2.534335 1.468774 4.227269 0.000000 21 C 4.719460 3.025722 2.501354 3.715882 1.402402 22 C 5.975353 4.403165 3.772237 2.451087 2.423364 23 C 6.322717 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942211 3.762446 2.451167 2.423812 25 C 4.158057 3.762399 2.485252 3.716588 1.401812 26 C 3.860725 6.240624 5.749207 10.281016 6.755769 27 C 4.868255 7.229968 6.544739 10.512123 7.359889 28 C 6.122595 8.522756 7.897414 11.846387 8.739473 29 C 6.573672 8.983921 8.545614 12.897764 9.538756 30 C 5.869175 8.214645 7.958924 12.719563 9.088158 31 C 4.527892 6.852969 6.606901 11.479950 7.760434 32 H 6.768165 7.946676 7.060852 8.904234 7.157141 33 H 5.721262 7.616370 7.214062 11.287730 8.079083 34 H 2.423306 4.170787 3.155575 7.093348 3.768571 35 H 2.118879 4.261863 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603775 2.939257 37 H 4.825942 2.737557 2.728299 4.581537 2.162646 38 H 6.862950 5.066132 4.646251 2.673963 3.406732 39 H 6.183334 5.881619 4.632053 2.674489 3.407301 40 H 3.779795 4.033582 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746492 6.893092 42 H 7.638027 10.050815 9.622184 13.915195 10.609146 43 H 6.515046 8.776700 8.662096 13.614901 9.866103 44 H 3.376760 5.133191 5.001430 9.872523 6.121808 45 H 2.554183 3.920946 3.532044 8.118890 4.475630 46 H 2.763856 4.791720 4.182508 8.565523 5.078145 47 H 2.689339 4.480397 4.393030 9.430210 5.579033 48 H 3.434342 5.703698 5.399226 10.233802 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789240 2.410066 1.385614 0.000000 26 C 8.029978 9.070160 9.021933 7.912586 6.702586 27 C 8.693274 9.599858 9.351824 8.128867 7.044979 28 C 10.076033 10.982762 10.710326 9.465541 8.406251 29 C 10.839044 11.845422 11.699224 10.509092 9.368451 30 C 10.323059 11.429461 11.446180 10.350718 9.120963 31 C 8.969711 10.100023 10.178248 9.135209 7.873583 32 H 7.940309 8.389110 8.111457 7.339811 6.831434 33 H 9.098731 10.063313 10.119540 9.214540 8.156723 34 H 5.101020 5.995357 5.840104 4.722200 3.528034 35 H 6.800800 8.069983 8.397424 7.540833 6.166302 36 H 2.928283 4.248910 5.272151 5.287072 4.290799 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873831 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244099 9.036030 8.656748 7.381723 6.399161 42 H 11.916332 12.911658 12.736543 11.525834 10.407192 43 H 11.054655 12.213258 12.312933 11.263320 10.000926 44 H 7.088643 8.245731 8.555085 7.776952 6.541103 45 H 5.419288 6.517966 6.812281 6.091288 4.901659 46 H 6.433227 7.420224 7.299539 6.144490 4.914646 47 H 6.774058 7.930412 8.086460 7.124118 5.812668 48 H 7.825986 8.928256 8.927681 7.816095 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616957 5.600293 6.417960 7.181072 7.194816 33 H 3.148146 3.671627 4.080229 4.070582 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294815 8.306223 9.593912 10.024529 9.210571 37 H 8.335456 9.139992 10.509788 11.159184 10.518745 38 H 10.049582 10.624851 12.009967 12.843251 12.381182 39 H 8.134055 8.165226 9.447499 10.583513 10.567204 40 H 5.881332 6.107110 7.445918 8.457182 8.301712 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321366 3.651458 4.732494 5.438038 5.221051 47 H 4.004022 4.723063 5.635193 5.956286 5.402156 48 H 2.662844 3.187462 3.923781 4.232159 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094453 4.161893 0.000000 34 H 4.431156 5.026039 4.972621 0.000000 35 H 2.829464 7.117590 4.766394 3.474560 0.000000 36 H 7.850878 8.751893 8.539374 5.213389 5.205142 37 H 9.141971 8.403514 9.278412 5.631081 6.814892 38 H 11.035678 9.149382 10.906116 7.019997 8.938925 39 H 9.429204 7.385973 9.487631 5.010159 8.078578 40 H 7.113752 6.459400 7.565854 2.740030 5.624277 41 H 3.368894 5.262463 4.235566 3.170676 4.520368 42 H 3.389605 7.960988 4.837556 6.929719 6.060491 43 H 2.135754 7.984216 4.096514 6.552613 4.572662 44 H 2.806491 5.154001 2.676844 3.641808 2.556950 45 H 4.104420 4.599068 3.786387 2.555047 3.024809 46 H 4.246075 7.405857 6.245118 2.639475 3.062180 47 H 4.424373 8.587222 6.821981 3.870945 2.512267 48 H 3.062523 7.870432 5.725283 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305441 0.000000 38 H 4.707933 2.456661 0.000000 39 H 6.301649 4.959094 4.305496 0.000000 40 H 4.763470 4.299951 4.958049 2.472599 0.000000 41 H 8.202800 8.801676 10.082790 7.316147 5.416153 42 H 11.087533 12.242313 13.914792 11.558733 9.475764 43 H 9.723457 11.167152 13.133754 11.532020 9.223405 44 H 6.023852 7.103700 9.055080 8.290325 6.096530 45 H 4.826086 5.525924 7.338668 6.660628 4.587115 46 H 5.803128 6.868272 8.444907 6.372312 4.036977 47 H 5.371103 6.958214 8.858578 7.544103 5.157631 48 H 6.700431 8.105732 9.917363 8.081580 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772392 0.000000 46 H 3.490521 6.393200 6.056327 4.762127 4.404014 47 H 4.891513 6.870248 5.982051 4.903853 4.822662 48 H 3.550621 5.129054 4.541984 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594317068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000000 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1337. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2802 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1337. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2071 1016. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 0.000000614 0.000000216 2 9 0.000000327 0.000001071 0.000000640 3 9 -0.000000310 0.000000475 -0.000000060 4 8 -0.000000142 -0.000000020 -0.000000085 5 7 0.000000686 -0.000000193 0.000000439 6 7 0.000000590 -0.000000498 0.000000181 7 7 0.000001018 -0.000000384 0.000000492 8 7 -0.000000217 0.000000093 -0.000000141 9 7 -0.000000478 -0.000002023 -0.000001147 10 6 0.000000841 -0.000000739 0.000000367 11 6 0.000000702 -0.000000097 0.000000612 12 6 0.000000463 0.000000228 0.000000411 13 6 0.000000048 0.000000336 0.000000170 14 6 -0.000000184 0.000000616 0.000000133 15 6 -0.000000539 0.000000806 -0.000000084 16 6 -0.000000045 0.000000374 0.000000110 17 6 -0.000000113 0.000000111 0.000000012 18 6 -0.000000096 -0.000000082 -0.000000229 19 6 -0.000000274 -0.000001793 -0.000000847 20 6 -0.000000209 -0.000000556 -0.000000350 21 6 -0.000000089 -0.000000668 -0.000000338 22 6 -0.000000207 -0.000001113 -0.000000515 23 6 -0.000000389 -0.000001282 -0.000000787 24 6 -0.000000430 -0.000001108 -0.000000833 25 6 -0.000000413 -0.000000791 -0.000000599 26 6 0.000000010 0.000000565 0.000000222 27 6 -0.000000170 0.000000428 0.000000080 28 6 -0.000000169 0.000000631 0.000000129 29 6 -0.000000032 0.000000986 0.000000353 30 6 0.000000120 0.000001132 0.000000557 31 6 0.000000174 0.000000890 0.000000469 32 1 0.000000911 -0.000001027 0.000000250 33 1 0.000000836 0.000000240 0.000000684 34 1 -0.000000133 -0.000000126 -0.000000153 35 1 -0.000000014 0.000000862 0.000000322 36 1 -0.000000037 0.000000108 0.000000044 37 1 0.000000054 -0.000000576 -0.000000188 38 1 -0.000000061 -0.000001267 -0.000000526 39 1 -0.000000569 -0.000001290 -0.000000915 40 1 -0.000000473 -0.000000583 -0.000000561 41 1 -0.000000259 0.000000141 -0.000000133 42 1 -0.000000048 0.000001139 0.000000399 43 1 0.000000246 0.000001405 0.000000722 44 1 0.000000583 0.000000409 0.000000589 45 1 0.000000466 0.000000059 0.000000324 46 1 -0.000000685 0.000000535 -0.000000286 47 1 -0.000000678 0.000000983 -0.000000117 48 1 -0.000000570 0.000000978 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000597 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 0.000000024 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= 2.96D-11 DEPred=-9.06D-12 R=-3.26D+00 Trust test=-3.26D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-7.96129649D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 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 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.399669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976621 6.695421 2 9 0 -1.994688 10.815167 2.800204 3 9 0 2.387063 9.360030 -0.035995 4 8 0 1.081030 8.426379 4.479688 5 7 0 1.111810 11.204128 5.090490 6 7 0 2.122538 10.931637 5.940635 7 7 0 2.691127 12.623235 4.552734 8 7 0 -0.489728 7.380871 6.490462 9 7 0 3.765544 4.212372 11.970365 10 6 0 3.042688 11.807408 5.578799 11 6 0 1.467817 12.209639 4.271988 12 6 0 -0.110345 10.433938 5.116216 13 6 0 -0.055250 9.193685 4.184282 14 6 0 -1.352908 8.342870 4.379063 15 6 0 -1.366171 7.118971 3.456170 16 6 0 -1.476042 7.894214 5.808498 17 6 0 -2.183970 7.277345 8.050531 18 6 0 -0.864699 7.031784 7.769193 19 6 0 2.980431 4.692434 11.260086 20 6 0 0.122870 6.437170 8.679380 21 6 0 -0.115402 6.360243 10.059250 22 6 0 0.815451 5.786601 10.908682 23 6 0 2.015177 5.282126 10.387269 24 6 0 2.268706 5.360185 9.011581 25 6 0 1.328068 5.933191 8.170873 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185415 9.289380 1.978347 28 6 0 1.299980 9.719842 0.665838 29 6 0 0.336202 10.505666 0.054435 30 6 0 -0.782284 10.869045 0.796883 31 6 0 -0.894952 10.438601 2.108467 32 1 0 4.000116 11.862370 6.079619 33 1 0 0.813087 12.606163 3.508438 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211509 8.977348 4.142498 36 1 0 -2.733966 7.069989 8.957324 37 1 0 -1.029304 6.766888 10.479607 38 1 0 0.623717 5.734059 11.974924 39 1 0 3.197102 4.969579 8.608835 40 1 0 1.518931 5.987321 7.104944 41 1 0 1.958318 8.675345 2.423471 42 1 0 0.459782 10.823362 -0.974726 43 1 0 -1.569054 11.481939 0.371091 44 1 0 -0.941543 11.084414 4.839244 45 1 0 -0.251307 10.109644 6.148736 46 1 0 -0.485299 6.498884 3.638156 47 1 0 -2.260647 6.517208 3.635760 48 1 0 -1.365698 7.427320 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916359 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634439 4.241110 4.792580 0.000000 5 N 5.441403 3.879050 5.595338 2.844277 0.000000 6 N 5.931250 5.179519 6.185469 3.081464 1.348543 7 N 7.626807 5.319524 5.638918 4.495703 2.190271 8 N 2.553702 5.260921 7.401867 2.757458 4.375173 9 N 9.342806 12.683415 13.135877 9.004149 10.161674 10 C 7.211658 5.837832 6.159985 4.060481 2.081029 11 C 6.590665 4.012436 5.246332 3.808648 1.344522 12 C 4.083928 3.009982 5.825427 2.419677 1.444825 13 C 4.031225 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874924 2.437447 3.842884 15 C 3.712540 3.806204 5.595027 2.957312 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262399 17 C 1.713046 6.333873 9.519654 4.973069 5.919766 18 C 2.540639 6.346787 8.770156 4.068365 5.337648 19 C 8.183165 11.567596 12.236830 7.970186 9.162850 20 C 3.979676 7.629916 9.467177 4.744726 6.048307 21 C 4.695247 8.721915 10.824741 6.068926 7.046832 22 C 6.069245 9.946395 11.620039 6.954920 7.955425 23 C 6.759229 10.210638 11.198752 6.757105 7.996377 24 C 6.292593 9.301320 9.892998 5.599122 7.131972 25 C 4.977816 7.982385 8.956415 4.461150 6.108871 26 C 5.260882 2.372472 3.623992 2.357430 3.010319 27 C 6.418402 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945814 5.143079 30 C 6.922494 2.342247 3.607710 4.796000 4.704778 31 C 5.602188 1.352672 4.066159 3.684594 3.674994 32 H 7.999004 6.912949 6.801792 4.784023 3.123134 33 H 6.771975 3.404829 5.057449 4.299502 2.134907 34 H 4.096823 4.775337 5.736814 0.977314 3.240275 35 H 2.843564 2.286120 6.225200 3.355306 4.111166 36 H 2.447718 7.244516 10.599481 6.036820 6.843501 37 H 4.419104 8.734630 11.356665 6.573160 7.301784 38 H 6.765907 10.809681 12.669619 7.977235 8.806550 39 H 7.118197 9.739906 9.729610 5.785938 7.456326 40 H 4.922004 7.361005 7.944925 3.610087 5.607035 41 H 6.555293 4.510767 2.588742 2.249367 3.771513 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364215 2.554670 4.507669 5.765411 5.434790 44 H 4.146819 2.310691 6.149884 3.359350 2.072128 45 H 3.494286 3.840547 6.765635 2.719232 2.043495 46 H 4.204401 4.648733 5.471381 2.622365 5.176808 47 H 3.462198 4.386495 6.569980 3.940045 5.954571 48 H 4.608830 3.468010 4.877588 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442317 6.430786 0.000000 9 N 9.176363 11.265799 7.627324 0.000000 10 C 1.320824 1.357194 5.736142 9.952849 0.000000 11 C 2.201438 1.321502 5.663092 11.335820 2.085608 12 C 2.431695 3.599831 3.369525 10.035425 3.470162 13 C 3.293632 4.409099 2.965389 10.001752 4.286426 14 C 4.606402 5.891171 2.475586 10.044273 5.723954 15 C 5.734115 6.925391 3.169175 10.357332 6.776801 16 C 4.710963 6.426965 1.304380 8.888125 5.982037 17 C 6.029222 8.036149 2.305425 7.756022 7.344990 18 C 5.241761 7.365719 1.377540 6.858431 6.547677 19 C 8.243798 10.390855 6.482208 1.162479 9.105150 20 C 5.630242 7.867181 2.461140 5.389748 6.854078 21 C 6.547442 8.799055 3.730690 4.829850 7.727844 22 C 7.270582 9.521333 4.875024 3.508335 8.343761 23 C 7.190345 9.401627 5.085705 2.591206 8.170464 24 C 6.363423 8.532974 4.248315 3.508903 7.345048 25 C 5.530788 7.726936 2.867742 4.831009 6.645690 26 C 4.018075 4.363502 4.421552 11.335313 4.647519 27 C 4.390323 4.473168 5.177615 11.501021 4.770030 28 C 5.474352 5.047072 6.526874 12.814193 5.615349 29 C 6.166020 5.501315 7.202010 13.905226 6.287941 30 C 5.907630 5.408159 6.683546 13.778271 6.194970 31 C 4.902432 4.858706 5.358713 12.559585 5.424190 32 H 2.100209 2.150289 6.356990 9.658073 1.081901 33 H 3.230214 2.148926 6.155767 12.279126 3.145715 34 H 3.253732 5.037933 1.905804 8.155853 4.394666 35 H 5.082962 6.123449 3.320572 10.941008 6.138305 36 H 6.899157 8.925838 3.349426 7.712848 8.199225 37 H 6.919646 9.125033 4.072026 5.633691 8.124400 38 H 8.103945 10.335561 5.833616 3.490935 9.145896 39 H 6.619676 8.676774 4.888206 3.492330 7.480700 40 H 5.115292 7.205773 2.520770 5.645355 6.206800 41 H 4.181898 4.544954 4.920265 10.692398 4.576218 42 H 7.113276 6.226657 8.275345 14.906664 7.112555 43 H 6.704514 6.077651 7.445160 14.691756 6.963786 44 H 3.259600 3.955547 4.080059 10.965150 4.116279 45 H 2.520738 4.186082 2.760402 9.208923 3.749352 46 H 5.634849 6.959440 2.985560 9.629304 6.662823 47 H 6.634150 7.914826 3.468629 10.540061 7.738668 48 H 6.076902 6.932241 4.175806 11.318462 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965566 2.518999 1.503243 2.479218 17 C 7.206973 4.782698 4.811620 3.912248 4.669264 18 C 6.669427 4.379724 4.263873 3.667462 4.342953 19 C 10.374483 8.959069 8.918724 8.913585 9.256465 20 C 7.386161 5.359541 5.275984 4.929740 5.473940 21 C 8.379404 6.405357 6.522826 6.142211 6.763191 22 C 9.258871 7.483816 7.588406 7.339769 7.878745 23 C 9.256712 7.670920 7.619975 7.537287 7.927651 24 C 8.367806 6.824714 6.587816 6.593385 6.867915 25 C 7.390172 5.626427 5.332664 5.231826 5.558185 26 C 3.299741 2.514497 1.523586 2.534747 2.994840 27 C 3.724038 3.582630 2.532698 3.619724 3.661315 28 C 4.385382 4.722797 3.806959 4.766750 4.653906 29 C 4.687412 5.081947 4.350881 5.121834 5.093091 30 C 4.351609 4.392888 3.848361 4.420315 4.634198 31 C 3.660611 3.108405 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211542 6.628245 7.627539 33 H 1.081162 2.855913 3.585496 4.860575 5.904335 34 H 4.397148 2.661770 1.921872 2.470083 3.062077 35 H 4.899175 2.735813 2.167487 1.093491 2.153882 36 H 8.125476 5.740526 5.870906 4.948537 5.668858 37 H 8.625177 6.561837 6.816835 6.309126 7.040320 38 H 10.098558 8.346831 8.551264 8.271037 8.857020 39 H 8.614937 7.279891 6.928026 7.069134 7.210639 40 H 6.837067 5.136339 4.614010 4.607222 4.787275 41 H 4.018562 3.823989 2.724626 3.859935 3.813266 42 H 5.519593 6.129949 5.434746 6.172661 6.057182 43 H 4.996913 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068700 4.220178 2.783010 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240627 5.749206 10.281013 6.755768 27 C 4.868255 7.229969 6.544739 10.512121 7.359888 28 C 6.122595 8.522757 7.897413 11.846385 8.739472 29 C 6.573672 8.983923 8.545613 12.897761 9.538755 30 C 5.869175 8.214648 7.958924 12.719559 9.088156 31 C 4.527892 6.852972 6.606901 11.479947 7.760432 32 H 6.768166 7.946689 7.060853 8.904212 7.157135 33 H 5.721264 7.616381 7.214063 11.287717 8.079079 34 H 2.423307 4.170789 3.155575 7.093345 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737559 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125781 6.264779 9.746491 6.893090 42 H 7.638027 10.050817 9.622184 13.915193 10.609144 43 H 6.515046 8.776704 8.662096 13.614897 9.866102 44 H 3.376762 5.133202 5.001431 9.872513 6.121805 45 H 2.554186 3.920959 3.532046 8.118879 4.475626 46 H 2.763856 4.791715 4.182510 8.565534 5.078151 47 H 2.689338 4.480389 4.393031 9.430220 5.579038 48 H 3.434342 5.703694 5.399227 10.233810 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029974 9.070156 9.021930 7.912585 6.702586 27 C 8.693271 9.599855 9.351822 8.128867 7.044979 28 C 10.076030 10.982759 10.710325 9.465541 8.406251 29 C 10.839040 11.845418 11.699222 10.509092 9.368452 30 C 10.323055 11.429457 11.446177 10.350718 9.120963 31 C 8.969707 10.100018 10.178245 9.135208 7.873583 32 H 7.940299 8.389095 8.111439 7.339795 6.831424 33 H 9.098722 10.063302 10.119529 9.214533 8.156719 34 H 5.101017 5.995354 5.840101 4.722199 3.528033 35 H 6.800798 8.069981 8.397423 7.540833 6.166304 36 H 2.928286 4.248911 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244097 9.036028 8.656747 7.381723 6.399161 42 H 11.916328 12.911655 12.736541 11.525834 10.407193 43 H 11.054650 12.213254 12.312930 11.263319 10.000926 44 H 7.088635 8.245721 8.555076 7.776946 6.541099 45 H 5.419279 6.517956 6.812272 6.091281 4.901655 46 H 6.433233 7.420232 7.299548 6.144500 4.914654 47 H 6.774063 7.930419 8.086469 7.124128 5.812675 48 H 7.825989 8.928260 8.927688 7.816102 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616954 5.600290 6.417957 7.181069 7.194814 33 H 3.148147 3.671630 4.080231 4.070583 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294819 8.306224 9.593913 10.024532 9.210575 37 H 8.335451 9.139987 10.509784 11.159179 10.518739 38 H 10.049577 10.624847 12.009964 12.843246 12.381177 39 H 8.134055 8.165227 9.447501 10.583514 10.567205 40 H 5.881335 6.107113 7.445921 8.457184 8.301714 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651454 4.732491 5.438035 5.221048 47 H 4.004021 4.723060 5.635190 5.956284 5.402154 48 H 2.662842 3.187460 3.923778 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462109 0.000000 33 H 3.094453 4.161893 0.000000 34 H 4.431156 5.026034 4.972619 0.000000 35 H 2.829465 7.117589 4.766394 3.474561 0.000000 36 H 7.850883 8.751912 8.539389 5.213392 5.205144 37 H 9.141964 8.403505 9.278401 5.631077 6.814887 38 H 11.035672 9.149366 10.906102 7.019994 8.938922 39 H 9.429204 7.385955 9.487623 5.010158 8.078580 40 H 7.113755 6.459394 7.565854 2.740032 5.624281 41 H 3.368894 5.262460 4.235569 3.170677 4.520368 42 H 3.389605 7.960985 4.837558 6.929719 6.060491 43 H 2.135754 7.984214 4.096514 6.552614 4.572662 44 H 2.806491 5.154002 2.676844 3.641806 2.556950 45 H 4.104420 4.599068 3.786386 2.555045 3.024810 46 H 4.246073 7.405853 6.245118 2.639479 3.062180 47 H 4.424373 8.587220 6.821981 3.870947 2.512268 48 H 3.062522 7.870429 5.725283 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305448 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801672 10.082787 7.316148 5.416154 42 H 11.087535 12.242308 13.914788 11.558734 9.475767 43 H 9.723462 11.167145 13.133748 11.532021 9.223408 44 H 6.023866 7.103691 9.055069 8.290320 6.096530 45 H 4.826102 5.525915 7.338656 6.660622 4.587114 46 H 5.803120 6.868276 8.444914 6.372323 4.036985 47 H 5.371092 6.958217 8.858585 7.544114 5.157638 48 H 6.700425 8.105733 9.917368 8.081589 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529480 0.000000 45 H 4.562593 7.194356 6.082831 1.772391 0.000000 46 H 3.490517 6.393197 6.056326 4.762127 4.404015 47 H 4.891510 6.870246 5.982050 4.903854 4.822664 48 H 3.550618 5.129051 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594990647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000017 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3131 1505. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000133 0.000000692 0.000000184 2 9 0.000000317 0.000001055 0.000000630 3 9 -0.000000312 0.000000496 -0.000000055 4 8 -0.000000132 -0.000000001 -0.000000074 5 7 0.000000856 -0.000000158 0.000000518 6 7 0.000000435 -0.000000456 0.000000021 7 7 0.000001078 -0.000000252 0.000000455 8 7 -0.000000426 0.000000027 -0.000000093 9 7 -0.000000530 -0.000002003 -0.000001194 10 6 0.000000840 -0.000000829 0.000000501 11 6 0.000000551 -0.000000278 0.000000628 12 6 0.000000551 0.000000260 0.000000437 13 6 0.000000003 0.000000341 0.000000115 14 6 -0.000000181 0.000000668 0.000000143 15 6 -0.000000544 0.000000771 -0.000000092 16 6 0.000000165 0.000000225 0.000000132 17 6 -0.000000026 0.000000147 0.000000096 18 6 0.000000030 -0.000000111 -0.000000342 19 6 -0.000000051 -0.000001926 -0.000000634 20 6 -0.000000227 -0.000000533 -0.000000342 21 6 -0.000000096 -0.000000705 -0.000000442 22 6 -0.000000345 -0.000001028 -0.000000479 23 6 -0.000000456 -0.000001246 -0.000000894 24 6 -0.000000452 -0.000001108 -0.000000994 25 6 -0.000000452 -0.000000708 -0.000000543 26 6 0.000000014 0.000000572 0.000000219 27 6 -0.000000182 0.000000437 0.000000092 28 6 -0.000000137 0.000000598 0.000000156 29 6 -0.000000051 0.000001007 0.000000334 30 6 0.000000108 0.000001122 0.000000548 31 6 0.000000194 0.000000890 0.000000506 32 1 0.000000930 -0.000000996 0.000000250 33 1 0.000000845 0.000000262 0.000000662 34 1 -0.000000146 -0.000000113 -0.000000163 35 1 -0.000000018 0.000000868 0.000000325 36 1 -0.000000040 0.000000148 0.000000079 37 1 0.000000053 -0.000000563 -0.000000171 38 1 -0.000000042 -0.000001275 -0.000000492 39 1 -0.000000554 -0.000001316 -0.000000903 40 1 -0.000000473 -0.000000601 -0.000000547 41 1 -0.000000245 0.000000157 -0.000000142 42 1 -0.000000046 0.000001138 0.000000398 43 1 0.000000243 0.000001396 0.000000718 44 1 0.000000585 0.000000419 0.000000564 45 1 0.000000447 0.000000012 0.000000323 46 1 -0.000000695 0.000000536 -0.000000292 47 1 -0.000000681 0.000000983 -0.000000113 48 1 -0.000000571 0.000000978 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002003 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000052 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= -4.32D-11 DEPred=-2.40D-12 R= 1.80D+01 Trust test= 1.80D+01 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.94447568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-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 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13965 D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11741 -0.00000 0.00000 -0.00000 -0.00000 -3.11741 D88 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D95 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13301 D99 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000021 0.000004 NO Predicted change in Energy=-7.343060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976659 6.695436 2 9 0 -1.994693 10.815150 2.800192 3 9 0 2.387078 9.360036 -0.035987 4 8 0 1.081035 8.426389 4.479695 5 7 0 1.111799 11.204142 5.090484 6 7 0 2.122528 10.931661 5.940630 7 7 0 2.691104 12.623264 4.552730 8 7 0 -0.489725 7.380868 6.490464 9 7 0 3.765529 4.212319 11.970352 10 6 0 3.042671 11.807440 5.578795 11 6 0 1.467798 12.209657 4.271983 12 6 0 -0.110351 10.433945 5.116211 13 6 0 -0.055248 9.193689 4.184282 14 6 0 -1.352902 8.342869 4.379065 15 6 0 -1.366158 7.118964 3.456179 16 6 0 -1.476035 7.894220 5.808503 17 6 0 -2.183957 7.277381 8.050545 18 6 0 -0.864692 7.031796 7.769199 19 6 0 2.980421 4.692392 11.260077 20 6 0 0.122873 6.437170 8.679383 21 6 0 -0.115393 6.360249 10.059254 22 6 0 0.815455 5.786594 10.908682 23 6 0 2.015171 5.282099 10.387264 24 6 0 2.268694 5.360153 9.011574 25 6 0 1.328060 5.933171 8.170870 26 6 0 0.069022 9.646630 2.734897 27 6 0 1.185424 9.289383 1.978351 28 6 0 1.299990 9.719841 0.665841 29 6 0 0.336207 10.505654 0.054431 30 6 0 -0.782284 10.869028 0.796874 31 6 0 -0.894952 10.438589 2.108460 32 1 0 4.000098 11.862410 6.079616 33 1 0 0.813065 12.606176 3.508432 34 1 0 0.897912 7.979773 5.329484 35 1 0 -2.211506 8.977341 4.142496 36 1 0 -2.733950 7.070040 8.957344 37 1 0 -1.029287 6.766908 10.479616 38 1 0 0.623726 5.734056 11.974926 39 1 0 3.197082 4.969531 8.608824 40 1 0 1.518918 5.987298 7.104940 41 1 0 1.958330 8.675357 2.423480 42 1 0 0.459787 10.823347 -0.974731 43 1 0 -1.569058 11.481914 0.371077 44 1 0 -0.941552 11.084415 4.839234 45 1 0 -0.251314 10.109655 6.148732 46 1 0 -0.485284 6.498881 3.638172 47 1 0 -2.260632 6.517199 3.635770 48 1 0 -1.365682 7.427307 2.407838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916345 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634432 4.241110 4.792581 0.000000 5 N 5.441377 3.879052 5.595334 2.844279 0.000000 6 N 5.931225 5.179521 6.185462 3.081465 1.348543 7 N 7.626780 5.319526 5.638920 4.495711 2.190271 8 N 2.553702 5.260925 7.401869 2.757461 4.375186 9 N 9.342806 12.683429 13.135878 9.004157 10.161716 10 C 7.211632 5.837834 6.159981 4.060485 2.081029 11 C 6.590637 4.012438 5.246335 3.808654 1.344522 12 C 4.083903 3.009984 5.825425 2.419677 1.444825 13 C 4.031215 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002818 5.874927 2.437447 3.842884 15 C 3.712554 3.806201 5.595034 2.957312 5.049743 16 C 1.734623 4.225018 7.157536 2.930451 4.262396 17 C 1.713046 6.333865 9.519654 4.973064 5.919749 18 C 2.540639 6.346787 8.770156 4.068364 5.337651 19 C 8.183166 11.567609 12.236831 7.970194 9.162888 20 C 3.979676 7.629920 9.467177 4.744728 6.048322 21 C 4.695247 8.721920 10.824739 6.068925 7.046842 22 C 6.069245 9.946403 11.620038 6.954921 7.955444 23 C 6.759229 10.210648 11.198752 6.757111 7.996410 24 C 6.292592 9.301330 9.893000 5.599132 7.132011 25 C 4.977816 7.982392 8.956418 4.461158 6.108902 26 C 5.260875 2.372472 3.623992 2.357430 3.010318 27 C 6.418399 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670763 29 C 7.835388 3.614981 2.350891 4.945814 5.143079 30 C 6.922487 2.342247 3.607710 4.796000 4.704778 31 C 5.602179 1.352672 4.066159 3.684594 3.674995 32 H 7.998978 6.912951 6.801787 4.784027 3.123134 33 H 6.771948 3.404832 5.057456 4.299509 2.134907 34 H 4.096817 4.775337 5.736813 0.977314 3.240282 35 H 2.843561 2.286117 6.225203 3.355306 4.111166 36 H 2.447719 7.244506 10.599482 6.036815 6.843478 37 H 4.419105 8.734633 11.356661 6.573156 7.301783 38 H 6.765908 10.809689 12.669616 7.977235 8.806566 39 H 7.118196 9.739918 9.729614 5.785951 7.456373 40 H 4.922003 7.361011 7.944930 3.610100 5.607072 41 H 6.555293 4.510767 2.588742 2.249367 3.771509 42 H 8.869087 4.502731 2.595567 5.990168 6.112033 43 H 7.364207 2.554670 4.507669 5.765411 5.434791 44 H 4.146791 2.310693 6.149881 3.359349 2.072128 45 H 3.494257 3.840549 6.765633 2.719232 2.043495 46 H 4.204415 4.648732 5.471390 2.622366 5.176811 47 H 3.462222 4.386491 6.569987 3.940045 5.954572 48 H 4.608843 3.468008 4.877595 3.358151 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442332 6.430801 0.000000 9 N 9.176413 11.265855 7.627324 0.000000 10 C 1.320824 1.357195 5.736157 9.952908 0.000000 11 C 2.201438 1.321502 5.663105 11.335867 2.085608 12 C 2.431694 3.599831 3.369536 10.035454 3.470161 13 C 3.293632 4.409103 2.965394 10.001763 4.286428 14 C 4.606402 5.891174 2.475585 10.044273 5.723955 15 C 5.734115 6.925396 3.169165 10.357313 6.776804 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029206 8.036131 2.305425 7.756022 7.344973 18 C 5.241765 7.365723 1.377540 6.858432 6.547681 19 C 8.243845 10.390906 6.482209 1.162478 9.105204 20 C 5.630261 7.867199 2.461140 5.389748 6.854098 21 C 6.547455 8.799067 3.730690 4.829851 7.727856 22 C 7.270605 9.521357 4.875024 3.508336 8.343786 23 C 7.190385 9.401669 5.085705 2.591206 8.170508 24 C 6.363471 8.533024 4.248313 3.508903 7.345102 25 C 5.530827 7.726976 2.867740 4.831010 6.645734 26 C 4.018073 4.363506 4.421555 11.335322 4.647520 27 C 4.390318 4.473171 5.177617 11.501027 4.770029 28 C 5.474347 5.047076 6.526876 12.814197 5.615347 29 C 6.166017 5.501319 7.202012 13.905233 6.287940 30 C 5.907629 5.408163 6.683549 13.778280 6.194971 31 C 4.902431 4.858710 5.358715 12.559596 5.424192 32 H 2.100210 2.150289 6.357006 9.658141 1.081901 33 H 3.230214 2.148926 6.155780 12.279168 3.145715 34 H 3.253740 5.037945 1.905806 8.155861 4.394676 35 H 5.082962 6.123450 3.320574 10.941011 6.138305 36 H 6.899134 8.925812 3.349426 7.712848 8.199201 37 H 6.919645 9.125030 4.072027 5.633692 8.124398 38 H 8.103964 10.335580 5.833617 3.490936 9.145916 39 H 6.619737 8.676839 4.888204 3.492331 7.480770 40 H 5.115339 7.205820 2.520767 5.645356 6.206851 41 H 4.181891 4.544957 4.920268 10.692401 4.576216 42 H 7.113273 6.226661 8.275347 14.906669 7.112554 43 H 6.704514 6.077655 7.445162 14.691767 6.963788 44 H 3.259600 3.955544 4.080070 10.965180 4.116278 45 H 2.520740 4.186082 2.760416 9.208955 3.749352 46 H 5.634850 6.959448 2.985547 9.629278 6.662828 47 H 6.634150 7.914830 3.468618 10.540035 7.738670 48 H 6.076901 6.932247 4.175798 11.318442 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379856 1.552341 0.000000 14 C 4.787470 2.541636 1.563887 0.000000 15 C 5.883196 3.914314 2.559903 1.532918 0.000000 16 C 5.445186 2.965563 2.518998 1.503243 2.479218 17 C 7.206955 4.782683 4.811614 3.912248 4.669271 18 C 6.669429 4.379726 4.263873 3.667461 4.342949 19 C 10.374525 8.959096 8.918735 8.913584 9.256447 20 C 7.386177 5.359552 5.275988 4.929739 5.473930 21 C 8.379414 6.405365 6.522829 6.142211 6.763184 22 C 9.258892 7.483830 7.588411 7.339769 7.878734 23 C 9.256746 7.670943 7.619984 7.537286 7.927635 24 C 8.367848 6.824741 6.587826 6.593383 6.867895 25 C 7.390205 5.626450 5.332673 5.231824 5.558167 26 C 3.299745 2.514497 1.523586 2.534748 2.994842 27 C 3.724041 3.582628 2.532698 3.619726 3.661320 28 C 4.385385 4.722796 3.806958 4.766752 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093094 30 C 4.351614 4.392888 3.848361 4.420315 4.634199 31 C 3.660615 3.108406 2.562015 3.123686 3.613626 32 H 3.130601 4.456956 5.211544 6.628246 7.627542 33 H 1.081162 2.855913 3.585500 4.860577 5.904341 34 H 4.397158 2.661774 1.921872 2.470081 3.062071 35 H 4.899175 2.735812 2.167488 1.093491 2.153882 36 H 8.125451 5.740508 5.870898 4.948537 5.668868 37 H 8.625176 6.561837 6.816835 6.309128 7.040318 38 H 10.098574 8.346844 8.551269 8.271037 8.857011 39 H 8.614989 7.279923 6.928039 7.069131 7.210615 40 H 6.837106 5.136364 4.614021 4.607218 4.787253 41 H 4.018565 3.823987 2.724627 3.859938 3.813273 42 H 5.519597 6.129948 5.434746 6.172661 6.057185 43 H 4.996917 5.073693 4.697673 5.095518 5.347369 44 H 2.718991 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732535 4.175757 46 H 6.068707 4.220178 2.783012 2.168404 1.092503 47 H 6.834474 4.707049 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594642 2.534335 1.468774 4.227270 0.000000 21 C 4.719459 3.025722 2.501354 3.715883 1.402402 22 C 5.975353 4.403165 3.772237 2.451088 2.423364 23 C 6.322717 5.203276 4.267237 1.428728 2.798543 24 C 5.541133 4.942210 3.762445 2.451168 2.423812 25 C 4.158057 3.762398 2.485252 3.716589 1.401812 26 C 3.860724 6.240622 5.749206 10.281021 6.755771 27 C 4.868256 7.229968 6.544739 10.512126 7.359889 28 C 6.122596 8.522755 7.897413 11.846389 8.739473 29 C 6.573672 8.983920 8.545613 12.897767 9.538756 30 C 5.869174 8.214644 7.958924 12.719568 9.088159 31 C 4.527891 6.852967 6.606901 11.479957 7.760435 32 H 6.768166 7.946672 7.060858 8.904273 7.157157 33 H 5.721262 7.616364 7.214064 11.287755 8.079092 34 H 2.423304 4.170785 3.155573 7.093352 3.768571 35 H 2.118879 4.261863 4.330362 9.796778 5.699574 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825941 2.737559 2.728299 4.581538 2.162646 38 H 6.862949 5.066132 4.646251 2.673963 3.406732 39 H 6.183334 5.881617 4.632053 2.674489 3.407302 40 H 3.779795 4.033580 2.685854 4.591071 2.151789 41 H 4.885020 7.125781 6.264780 9.746493 6.893092 42 H 7.638027 10.050815 9.622184 13.915198 10.609146 43 H 6.515045 8.776699 8.662096 13.614907 9.866105 44 H 3.376759 5.133186 5.001433 9.872541 6.121816 45 H 2.554182 3.920941 3.532048 8.118910 4.475640 46 H 2.763855 4.791721 4.182504 8.565509 5.078137 47 H 2.689340 4.480401 4.393028 9.430196 5.579026 48 H 3.434342 5.703700 5.399223 10.233792 6.521383 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029975 9.070160 9.021937 7.912592 6.702593 27 C 8.693270 9.599856 9.351825 8.128872 7.044984 28 C 10.076030 10.982759 10.710327 9.465545 8.406255 29 C 10.839041 11.845420 11.699226 10.509097 9.368456 30 C 10.323058 11.429461 11.446184 10.350724 9.120968 31 C 8.969710 10.100024 10.178252 9.135216 7.873588 32 H 7.940313 8.389122 8.111490 7.339856 6.831472 33 H 9.098731 10.063320 10.119560 9.214569 8.156748 34 H 5.101016 5.995355 5.840107 4.722207 3.528042 35 H 6.800800 8.069984 8.397425 7.540834 6.166303 36 H 2.928284 4.248910 5.272150 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244095 9.036027 8.656749 7.381727 6.399166 42 H 11.916329 12.911657 12.736545 11.525837 10.407196 43 H 11.054654 12.213259 12.312937 11.263326 10.000931 44 H 7.088645 8.245738 8.555099 7.776972 6.541120 45 H 5.419289 6.517973 6.812298 6.091312 4.901681 46 H 6.433221 7.420215 7.299526 6.144473 4.914631 47 H 6.774055 7.930406 8.086447 7.124101 5.812652 48 H 7.825982 8.928250 8.927671 7.816083 6.534617 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600289 6.417955 7.181068 7.194814 33 H 3.148154 3.671637 4.080239 4.070591 3.593796 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762262 4.039806 4.996903 5.053599 4.100530 36 H 7.294814 8.306222 9.593911 10.024528 9.210569 37 H 8.335451 9.139985 10.509782 11.159179 10.518740 38 H 10.049580 10.624847 12.009963 12.843248 12.381182 39 H 8.134065 8.165235 9.447507 10.583520 10.567213 40 H 5.881342 6.107120 7.445926 8.457189 8.301719 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991343 4.929886 4.986178 4.051226 45 H 3.459953 4.486551 5.711444 6.135349 5.431479 46 H 3.321367 3.651462 4.732498 5.438040 5.221051 47 H 4.004023 4.723066 5.635195 5.956286 5.402154 48 H 2.662844 3.187465 3.923783 4.232160 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026045 4.972629 0.000000 35 H 2.829464 7.117590 4.766394 3.474560 0.000000 36 H 7.850876 8.751887 8.539365 5.213387 5.205142 37 H 9.141966 8.403502 9.278400 5.631073 6.814891 38 H 11.035677 9.149388 10.906118 7.019994 8.938926 39 H 9.429214 7.386035 9.487670 5.010170 8.078580 40 H 7.113761 6.459450 7.565888 2.740046 5.624278 41 H 3.368894 5.262457 4.235575 3.170676 4.520370 42 H 3.389605 7.960984 4.837566 6.929718 6.060491 43 H 2.135754 7.984215 4.096520 6.552613 4.572661 44 H 2.806491 5.154001 2.676840 3.641809 2.556949 45 H 4.104421 4.599069 3.786384 2.555050 3.024809 46 H 4.246075 7.405859 6.245126 2.639471 3.062180 47 H 4.424372 8.587223 6.821985 3.870942 2.512266 48 H 3.062522 7.870431 5.725289 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305445 0.000000 38 H 4.707934 2.456662 0.000000 39 H 6.301646 4.959095 4.305496 0.000000 40 H 4.763467 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801668 10.082785 7.316156 5.416163 42 H 11.087533 12.242307 13.914790 11.558740 9.475770 43 H 9.723455 11.167148 13.133754 11.532029 9.223412 44 H 6.023846 7.103694 9.055084 8.290350 6.096552 45 H 4.826079 5.525916 7.338671 6.660657 4.587143 46 H 5.803130 6.868270 8.444899 6.372292 4.036958 47 H 5.371109 6.958217 8.858575 7.544082 5.157610 48 H 6.700434 8.105731 9.917359 8.081565 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477583 5.986159 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490526 6.393202 6.056327 4.762127 4.404014 47 H 4.891517 6.870249 5.982048 4.903852 4.822662 48 H 3.550624 5.129055 4.541982 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9590267341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000022 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3104 757. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000142 0.000000488 0.000000313 2 9 0.000000308 0.000001081 0.000000657 3 9 -0.000000340 0.000000471 -0.000000033 4 8 -0.000000070 -0.000000008 -0.000000114 5 7 0.000000362 -0.000000129 0.000000348 6 7 0.000000913 -0.000000650 0.000000528 7 7 0.000000813 -0.000000667 0.000000679 8 7 0.000000133 -0.000000029 -0.000000130 9 7 -0.000000357 -0.000002082 -0.000001036 10 6 0.000000847 -0.000000468 0.000000091 11 6 0.000001116 0.000000190 0.000000421 12 6 0.000000339 0.000000095 0.000000318 13 6 0.000000077 0.000000264 0.000000194 14 6 -0.000000125 0.000000582 0.000000094 15 6 -0.000000553 0.000000831 -0.000000073 16 6 -0.000000517 0.000000596 -0.000000087 17 6 -0.000000108 0.000000160 -0.000000081 18 6 -0.000000388 -0.000000114 0.000000105 19 6 -0.000000764 -0.000001500 -0.000001299 20 6 -0.000000196 -0.000000541 -0.000000350 21 6 -0.000000083 -0.000000750 -0.000000292 22 6 0.000000036 -0.000001189 -0.000000602 23 6 -0.000000230 -0.000001374 -0.000000628 24 6 -0.000000414 -0.000001184 -0.000000510 25 6 -0.000000359 -0.000000754 -0.000000573 26 6 0.000000018 0.000000564 0.000000254 27 6 -0.000000071 0.000000390 -0.000000011 28 6 -0.000000223 0.000000692 0.000000076 29 6 0.000000013 0.000000946 0.000000403 30 6 0.000000173 0.000001134 0.000000516 31 6 0.000000068 0.000000981 0.000000401 32 1 0.000000827 -0.000001082 0.000000234 33 1 0.000000810 0.000000210 0.000000730 34 1 -0.000000153 -0.000000143 -0.000000120 35 1 -0.000000011 0.000000889 0.000000347 36 1 0.000000018 0.000000141 -0.000000056 37 1 0.000000066 -0.000000574 -0.000000197 38 1 -0.000000074 -0.000001236 -0.000000579 39 1 -0.000000612 -0.000001270 -0.000000937 40 1 -0.000000467 -0.000000598 -0.000000623 41 1 -0.000000271 0.000000122 -0.000000114 42 1 -0.000000056 0.000001135 0.000000423 43 1 0.000000253 0.000001404 0.000000729 44 1 0.000000545 0.000000447 0.000000617 45 1 0.000000473 0.000000025 0.000000401 46 1 -0.000000659 0.000000531 -0.000000281 47 1 -0.000000677 0.000000985 -0.000000111 48 1 -0.000000571 0.000000990 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000062 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= 3.27D-11 DEPred=-7.34D-12 R=-4.46D+00 Trust test=-4.46D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.33740020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 -0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 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-0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 0.00000 0.00000 -0.00001 -0.00001 1.27973 D6 -0.82493 -0.00000 0.00000 -0.00001 -0.00001 -0.82494 D7 -2.92423 -0.00000 0.00000 -0.00001 -0.00001 -2.92424 D8 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 -0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13408 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0.00081 D121 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000021 0.000004 NO Predicted change in Energy=-7.293494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976618 6.695420 2 9 0 -1.994687 10.815166 2.800205 3 9 0 2.387066 9.360035 -0.035993 4 8 0 1.081030 8.426376 4.479688 5 7 0 1.111809 11.204126 5.090491 6 7 0 2.122538 10.931634 5.940633 7 7 0 2.691122 12.623237 4.552738 8 7 0 -0.489729 7.380868 6.490460 9 7 0 3.765545 4.212377 11.970365 10 6 0 3.042686 11.807408 5.578799 11 6 0 1.467812 12.209641 4.271993 12 6 0 -0.110346 10.433934 5.116217 13 6 0 -0.055250 9.193683 4.184281 14 6 0 -1.352908 8.342868 4.379061 15 6 0 -1.366170 7.118969 3.456167 16 6 0 -1.476042 7.894210 5.808496 17 6 0 -2.183970 7.277344 8.050529 18 6 0 -0.864699 7.031782 7.769191 19 6 0 2.980432 4.692437 11.260087 20 6 0 0.122870 6.437170 8.679379 21 6 0 -0.115396 6.360256 10.059250 22 6 0 0.815457 5.786615 10.908683 23 6 0 2.015178 5.282128 10.387269 24 6 0 2.268701 5.360174 9.011580 25 6 0 1.328062 5.933179 8.170870 26 6 0 0.069019 9.646631 2.734899 27 6 0 1.185416 9.289381 1.978347 28 6 0 1.299982 9.719846 0.665840 29 6 0 0.336205 10.505670 0.054437 30 6 0 -0.782282 10.869048 0.796884 31 6 0 -0.894951 10.438602 2.108468 32 1 0 4.000115 11.862369 6.079616 33 1 0 0.813079 12.606167 3.508446 34 1 0 0.897908 7.979763 5.329479 35 1 0 -2.211509 8.977346 4.142496 36 1 0 -2.733966 7.069988 8.957323 37 1 0 -1.029293 6.766911 10.479608 38 1 0 0.623728 5.734083 11.974927 39 1 0 3.197093 4.969559 8.608832 40 1 0 1.518921 5.987300 7.104941 41 1 0 1.958319 8.675346 2.423471 42 1 0 0.459785 10.823368 -0.974723 43 1 0 -1.569052 11.481942 0.371093 44 1 0 -0.941545 11.084410 4.839247 45 1 0 -0.251307 10.109639 6.148737 46 1 0 -0.485298 6.498882 3.638154 47 1 0 -2.260646 6.517206 3.635756 48 1 0 -1.365695 7.427319 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916359 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634438 4.241110 4.792580 0.000000 5 N 5.441402 3.879049 5.595337 2.844278 0.000000 6 N 5.931250 5.179518 6.185464 3.081463 1.348543 7 N 7.626805 5.319521 5.638918 4.495706 2.190271 8 N 2.553702 5.260921 7.401868 2.757458 4.375173 9 N 9.342805 12.683413 13.135876 9.004147 10.161670 10 C 7.211658 5.837830 6.159980 4.060482 2.081029 11 C 6.590662 4.012434 5.246334 3.808652 1.344522 12 C 4.083926 3.009983 5.825427 2.419677 1.444825 13 C 4.031224 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874924 2.437447 3.842884 15 C 3.712541 3.806205 5.595028 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262399 17 C 1.713046 6.333871 9.519654 4.973068 5.919763 18 C 2.540638 6.346786 8.770156 4.068364 5.337646 19 C 8.183165 11.567594 12.236829 7.970185 9.162847 20 C 3.979676 7.629914 9.467177 4.744725 6.048304 21 C 4.695247 8.721910 10.824737 6.068922 7.046820 22 C 6.069245 9.946389 11.620036 6.954916 7.955414 23 C 6.759229 10.210636 11.198751 6.757104 7.996374 24 C 6.292592 9.301322 9.893001 5.599125 7.131977 25 C 4.977815 7.982388 8.956419 4.461153 6.108878 26 C 5.260882 2.372472 3.623992 2.357430 3.010318 27 C 6.418402 3.621675 2.346598 2.648089 3.654738 28 C 7.588178 4.075548 1.343050 4.033167 4.670764 29 C 7.835392 3.614981 2.350891 4.945814 5.143078 30 C 6.922494 2.342247 3.607710 4.796000 4.704776 31 C 5.602187 1.352672 4.066159 3.684594 3.674993 32 H 7.999004 6.912947 6.801785 4.784023 3.123134 33 H 6.771971 3.404827 5.057455 4.299507 2.134907 34 H 4.096823 4.775338 5.736814 0.977314 3.240276 35 H 2.843564 2.286120 6.225201 3.355306 4.111166 36 H 2.447719 7.244515 10.599482 6.036820 6.843498 37 H 4.419104 8.734621 11.356658 6.573153 7.301765 38 H 6.765908 10.809673 12.669613 7.977229 8.806534 39 H 7.118196 9.739911 9.729616 5.785944 7.456337 40 H 4.922003 7.361011 7.944933 3.610096 5.607051 41 H 6.555293 4.510767 2.588742 2.249367 3.771513 42 H 8.869091 4.502731 2.595567 5.990168 6.112032 43 H 7.364215 2.554670 4.507669 5.765411 5.434788 44 H 4.146815 2.310691 6.149885 3.359350 2.072128 45 H 3.494285 3.840548 6.765634 2.719231 2.043495 46 H 4.204402 4.648734 5.471382 2.622364 5.176809 47 H 3.462200 4.386496 6.569981 3.940044 5.954572 48 H 4.608832 3.468011 4.877589 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430787 0.000000 9 N 9.176359 11.265796 7.627323 0.000000 10 C 1.320824 1.357194 5.736143 9.952846 0.000000 11 C 2.201438 1.321502 5.663092 11.335817 2.085608 12 C 2.431695 3.599831 3.369524 10.035420 3.470162 13 C 3.293631 4.409100 2.965389 10.001749 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734114 6.925392 3.169176 10.357333 6.776801 16 C 4.710964 6.426966 1.304381 8.888125 5.982038 17 C 6.029221 8.036146 2.305425 7.756021 7.344989 18 C 5.241760 7.365718 1.377540 6.858431 6.547677 19 C 8.243794 10.390853 6.482208 1.162479 9.105148 20 C 5.630240 7.867180 2.461140 5.389747 6.854077 21 C 6.547431 8.799043 3.730689 4.829850 7.727833 22 C 7.270571 9.521322 4.875023 3.508335 8.343750 23 C 7.190342 9.401625 5.085704 2.591206 8.170462 24 C 6.363429 8.532983 4.248315 3.508902 7.345057 25 C 5.530796 7.726947 2.867743 4.831009 6.645701 26 C 4.018072 4.363502 4.421552 11.335311 4.647517 27 C 4.390319 4.473169 5.177615 11.501020 4.770027 28 C 5.474347 5.047071 6.526874 12.814192 5.615345 29 C 6.166015 5.501313 7.202010 13.905225 6.287936 30 C 5.907627 5.408156 6.683546 13.778269 6.194966 31 C 4.902429 4.858704 5.358712 12.559583 5.424187 32 H 2.100209 2.150289 6.356992 9.658071 1.081901 33 H 3.230214 2.148926 6.155767 12.279123 3.145715 34 H 3.253732 5.037936 1.905804 8.155851 4.394667 35 H 5.082963 6.123449 3.320572 10.941007 6.138305 36 H 6.899156 8.925835 3.349426 7.712848 8.199224 37 H 6.919628 9.125012 4.072024 5.633691 8.124381 38 H 8.103929 10.335544 5.833615 3.490935 9.145878 39 H 6.619690 8.676791 4.888207 3.492330 7.480717 40 H 5.115311 7.205794 2.520772 5.645355 6.206821 41 H 4.181894 4.544957 4.920266 10.692397 4.576217 42 H 7.113271 6.226654 8.275346 14.906662 7.112550 43 H 6.704511 6.077647 7.445160 14.691754 6.963782 44 H 3.259601 3.955546 4.080057 10.965144 4.116280 45 H 2.520739 4.186082 2.760400 9.208918 3.749352 46 H 5.634847 6.959442 2.985560 9.629305 6.662823 47 H 6.634149 7.914827 3.468630 10.540063 7.738668 48 H 6.076900 6.932242 4.175806 11.318463 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518999 1.503243 2.479218 17 C 7.206969 4.782695 4.811619 3.912248 4.669266 18 C 6.669425 4.379721 4.263872 3.667462 4.342954 19 C 10.374480 8.959064 8.918722 8.913585 9.256466 20 C 7.386159 5.359537 5.275983 4.929740 5.473941 21 C 8.379392 6.405346 6.522821 6.142209 6.763194 22 C 9.258860 7.483806 7.588401 7.339768 7.878747 23 C 9.256709 7.670916 7.619973 7.537287 7.927652 24 C 8.367813 6.824716 6.587818 6.593386 6.867915 25 C 7.390180 5.626431 5.332666 5.231827 5.558184 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724040 3.582629 2.532698 3.619724 3.661316 28 C 4.385383 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093093 30 C 4.351608 4.392887 3.848361 4.420316 4.634199 31 C 3.660610 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211542 6.628245 7.627538 33 H 1.081162 2.855913 3.585499 4.860576 5.904338 34 H 4.397151 2.661769 1.921872 2.470083 3.062076 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125472 5.740523 5.870905 4.948537 5.668860 37 H 8.625158 6.561821 6.816827 6.309124 7.040324 38 H 10.098541 8.346818 8.551257 8.271035 8.857024 39 H 8.614951 7.279898 6.928031 7.069136 7.210637 40 H 6.837085 5.136350 4.614017 4.607225 4.787272 41 H 4.018566 3.823989 2.724626 3.859935 3.813266 42 H 5.519592 6.129948 5.434746 6.172661 6.057183 43 H 4.996910 5.073692 4.697673 5.095519 5.347371 44 H 2.718993 1.091202 2.188457 2.810168 4.221129 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068703 4.220177 2.783010 2.168403 1.092503 47 H 6.834473 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942209 3.762446 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281011 6.755767 27 C 4.868255 7.229969 6.544738 10.512120 7.359887 28 C 6.122595 8.522757 7.897413 11.846384 8.739472 29 C 6.573672 8.983923 8.545613 12.897760 9.538754 30 C 5.869175 8.214648 7.958924 12.719558 9.088155 31 C 4.527892 6.852972 6.606900 11.479945 7.760431 32 H 6.768168 7.946689 7.060853 8.904210 7.157135 33 H 5.721263 7.616377 7.214060 11.287714 8.079076 34 H 2.423307 4.170789 3.155574 7.093344 3.768568 35 H 2.118879 4.261864 4.330361 9.796774 5.699572 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825938 2.737562 2.728298 4.581538 2.162646 38 H 6.862948 5.066134 4.646251 2.673963 3.406732 39 H 6.183337 5.881616 4.632053 2.674489 3.407301 40 H 3.779799 4.033578 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050817 9.622184 13.915191 10.609144 43 H 6.515046 8.776703 8.662096 13.614896 9.866101 44 H 3.376760 5.133197 5.001427 9.872508 6.121800 45 H 2.554185 3.920956 3.532042 8.118874 4.475621 46 H 2.763856 4.791716 4.182511 8.565535 5.078152 47 H 2.689339 4.480392 4.393034 9.430222 5.579040 48 H 3.434342 5.703695 5.399228 10.233811 6.521393 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029969 9.070151 9.021929 7.912587 6.702589 27 C 8.693267 9.599851 9.351821 8.128870 7.044983 28 C 10.076026 10.982755 10.710324 9.465544 8.406255 29 C 10.839036 11.845414 11.699221 10.509095 9.368455 30 C 10.323050 11.429452 11.446176 10.350720 9.120967 31 C 8.969702 10.100013 10.178243 9.135210 7.873586 32 H 7.940288 8.389084 8.111438 7.339805 6.831435 33 H 9.098710 10.063291 10.119526 9.214539 8.156727 34 H 5.101012 5.995349 5.840100 4.722201 3.528037 35 H 6.800796 8.069979 8.397423 7.540834 6.166305 36 H 2.928288 4.248913 5.272149 5.287068 4.290794 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244093 9.036024 8.656746 7.381726 6.399165 42 H 11.916324 12.911651 12.736541 11.525836 10.407196 43 H 11.054645 12.213249 12.312928 11.263321 10.000929 44 H 7.088624 8.245711 8.555071 7.776947 6.541102 45 H 5.419267 6.517945 6.812266 6.091282 4.901658 46 H 6.433236 7.420234 7.299550 6.144499 4.914653 47 H 6.774069 7.930425 8.086471 7.124127 5.812673 48 H 7.825991 8.928262 8.927689 7.816102 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616951 5.600286 6.417951 7.181063 7.194808 33 H 3.148151 3.671636 4.080237 4.070587 3.593790 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294818 8.306224 9.593913 10.024532 9.210574 37 H 8.335443 9.139980 10.509777 11.159172 10.518730 38 H 10.049570 10.624841 12.009957 12.843239 12.381170 39 H 8.134061 8.165233 9.447507 10.583520 10.567210 40 H 5.881342 6.107121 7.445929 8.457192 8.301721 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651455 4.732492 5.438037 5.221050 47 H 4.004021 4.723061 5.635191 5.956285 5.402156 48 H 2.662842 3.187460 3.923779 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462105 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026035 4.972623 0.000000 35 H 2.829465 7.117589 4.766393 3.474561 0.000000 36 H 7.850882 8.751912 8.539383 5.213391 5.205144 37 H 9.141956 8.403486 9.278382 5.631070 6.814884 38 H 11.035665 9.149348 10.906086 7.019988 8.938920 39 H 9.429209 7.385974 9.487637 5.010163 8.078582 40 H 7.113762 6.459416 7.565870 2.740042 5.624283 41 H 3.368894 5.262457 4.235576 3.170677 4.520367 42 H 3.389605 7.960978 4.837561 6.929719 6.060491 43 H 2.135754 7.984209 4.096513 6.552614 4.572662 44 H 2.806491 5.154002 2.676842 3.641806 2.556950 45 H 4.104421 4.599069 3.786385 2.555045 3.024811 46 H 4.246074 7.405853 6.245121 2.639478 3.062180 47 H 4.424374 8.587220 6.821983 3.870947 2.512267 48 H 3.062523 7.870427 5.725285 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305454 0.000000 38 H 4.707939 2.456662 0.000000 39 H 6.301643 4.959094 4.305496 0.000000 40 H 4.763463 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801665 10.082781 7.316154 5.416163 42 H 11.087535 12.242300 13.914781 11.558740 9.475774 43 H 9.723462 11.167137 13.133740 11.532026 9.223415 44 H 6.023861 7.103674 9.055054 8.290326 6.096539 45 H 4.826098 5.525897 7.338642 6.660627 4.587125 46 H 5.803122 6.868280 8.444918 6.372321 4.036981 47 H 5.371096 6.958225 8.858593 7.544111 5.157632 48 H 6.700427 8.105735 9.917370 8.081588 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477586 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772391 0.000000 46 H 3.490517 6.393199 6.056327 4.762126 4.404014 47 H 4.891510 6.870247 5.982051 4.903853 4.822664 48 H 3.550618 5.129053 4.541984 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595971842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000032 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 224. 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 3.55D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2789 367. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000677 0.000000162 2 9 0.000000316 0.000001054 0.000000637 3 9 -0.000000310 0.000000497 -0.000000057 4 8 -0.000000161 -0.000000012 -0.000000064 5 7 0.000000768 -0.000000076 0.000000410 6 7 0.000000530 -0.000000519 0.000000143 7 7 0.000000971 -0.000000318 0.000000448 8 7 -0.000000343 0.000000069 -0.000000180 9 7 -0.000000439 -0.000002067 -0.000001109 10 6 0.000000831 -0.000000790 0.000000444 11 6 0.000000665 -0.000000193 0.000000608 12 6 0.000000485 0.000000195 0.000000453 13 6 0.000000018 0.000000358 0.000000139 14 6 -0.000000156 0.000000638 0.000000171 15 6 -0.000000551 0.000000757 -0.000000116 16 6 0.000000069 0.000000285 0.000000144 17 6 -0.000000044 0.000000184 0.000000067 18 6 -0.000000043 -0.000000148 -0.000000269 19 6 -0.000000472 -0.000001659 -0.000001015 20 6 -0.000000197 -0.000000524 -0.000000376 21 6 -0.000000089 -0.000000707 -0.000000318 22 6 -0.000000111 -0.000001133 -0.000000568 23 6 -0.000000277 -0.000001360 -0.000000730 24 6 -0.000000481 -0.000001118 -0.000000716 25 6 -0.000000348 -0.000000763 -0.000000577 26 6 0.000000025 0.000000559 0.000000211 27 6 -0.000000211 0.000000452 0.000000114 28 6 -0.000000130 0.000000585 0.000000159 29 6 -0.000000060 0.000000998 0.000000328 30 6 0.000000105 0.000001124 0.000000543 31 6 0.000000236 0.000000864 0.000000530 32 1 0.000000937 -0.000001003 0.000000277 33 1 0.000000848 0.000000240 0.000000686 34 1 -0.000000149 -0.000000081 -0.000000200 35 1 -0.000000013 0.000000862 0.000000323 36 1 -0.000000059 0.000000126 0.000000106 37 1 0.000000017 -0.000000557 -0.000000183 38 1 -0.000000082 -0.000001254 -0.000000539 39 1 -0.000000604 -0.000001293 -0.000000941 40 1 -0.000000488 -0.000000596 -0.000000560 41 1 -0.000000247 0.000000170 -0.000000140 42 1 -0.000000049 0.000001143 0.000000391 43 1 0.000000237 0.000001400 0.000000716 44 1 0.000000621 0.000000433 0.000000572 45 1 0.000000462 0.000000016 0.000000306 46 1 -0.000000704 0.000000539 -0.000000295 47 1 -0.000000679 0.000000979 -0.000000115 48 1 -0.000000572 0.000000968 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000598 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 0.000000038 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= -1.32D-11 DEPred=-7.29D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.39393828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -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 0.000022 0.000004 NO Predicted change in Energy=-6.816174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976656 6.695435 2 9 0 -1.994693 10.815149 2.800192 3 9 0 2.387080 9.360038 -0.035986 4 8 0 1.081036 8.426389 4.479695 5 7 0 1.111798 11.204144 5.090484 6 7 0 2.122529 10.931662 5.940628 7 7 0 2.691099 12.623269 4.552731 8 7 0 -0.489725 7.380868 6.490464 9 7 0 3.765527 4.212316 11.970351 10 6 0 3.042669 11.807444 5.578793 11 6 0 1.467793 12.209661 4.271984 12 6 0 -0.110352 10.433945 5.116212 13 6 0 -0.055247 9.193688 4.184282 14 6 0 -1.352901 8.342868 4.379065 15 6 0 -1.366156 7.118963 3.456179 16 6 0 -1.476034 7.894219 5.808503 17 6 0 -2.183957 7.277379 8.050545 18 6 0 -0.864692 7.031795 7.769199 19 6 0 2.980419 4.692390 11.260077 20 6 0 0.122873 6.437170 8.679383 21 6 0 -0.115389 6.360258 10.059255 22 6 0 0.815459 5.786602 10.908683 23 6 0 2.015170 5.282097 10.387264 24 6 0 2.268689 5.360142 9.011573 25 6 0 1.328056 5.933161 8.170869 26 6 0 0.069023 9.646630 2.734898 27 6 0 1.185425 9.289385 1.978351 28 6 0 1.299991 9.719843 0.665842 29 6 0 0.336208 10.505655 0.054431 30 6 0 -0.782284 10.869028 0.796874 31 6 0 -0.894952 10.438589 2.108460 32 1 0 4.000097 11.862414 6.079612 33 1 0 0.813058 12.606180 3.508436 34 1 0 0.897913 7.979773 5.329485 35 1 0 -2.211505 8.977340 4.142495 36 1 0 -2.733950 7.070038 8.957343 37 1 0 -1.029278 6.766925 10.479617 38 1 0 0.623734 5.734072 11.974928 39 1 0 3.197073 4.969512 8.608822 40 1 0 1.518911 5.987280 7.104938 41 1 0 1.958332 8.675359 2.423481 42 1 0 0.459788 10.823348 -0.974730 43 1 0 -1.569058 11.481913 0.371077 44 1 0 -0.941553 11.084414 4.839235 45 1 0 -0.251314 10.109653 6.148733 46 1 0 -0.485282 6.498881 3.638172 47 1 0 -2.260630 6.517197 3.635769 48 1 0 -1.365680 7.427306 2.407838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916345 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634432 4.241110 4.792581 0.000000 5 N 5.441377 3.879051 5.595334 2.844280 0.000000 6 N 5.931227 5.179520 6.185459 3.081464 1.348543 7 N 7.626780 5.319524 5.638920 4.495713 2.190271 8 N 2.553702 5.260924 7.401869 2.757461 4.375187 9 N 9.342805 12.683429 13.135878 9.004157 10.161718 10 C 7.211634 5.837832 6.159978 4.060486 2.081029 11 C 6.590637 4.012437 5.246336 3.808657 1.344522 12 C 4.083903 3.009984 5.825425 2.419677 1.444825 13 C 4.031215 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002817 5.874927 2.437447 3.842884 15 C 3.712554 3.806201 5.595034 2.957312 5.049743 16 C 1.734623 4.225017 7.157536 2.930451 4.262397 17 C 1.713046 6.333865 9.519655 4.973064 5.919750 18 C 2.540639 6.346787 8.770157 4.068364 5.337651 19 C 8.183165 11.567608 12.236831 7.970193 9.162890 20 C 3.979676 7.629920 9.467177 4.744728 6.048323 21 C 4.695248 8.721917 10.824737 6.068922 7.046837 22 C 6.069246 9.946400 11.620035 6.954919 7.955440 23 C 6.759229 10.210648 11.198753 6.757111 7.996412 24 C 6.292592 9.301333 9.893004 5.599135 7.132019 25 C 4.977815 7.982395 8.956421 4.461162 6.108911 26 C 5.260875 2.372472 3.623992 2.357430 3.010318 27 C 6.418399 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670762 29 C 7.835388 3.614981 2.350891 4.945814 5.143078 30 C 6.922486 2.342247 3.607710 4.796000 4.704777 31 C 5.602178 1.352672 4.066159 3.684594 3.674994 32 H 7.998981 6.912949 6.801783 4.784028 3.123134 33 H 6.771946 3.404830 5.057460 4.299513 2.134907 34 H 4.096817 4.775337 5.736813 0.977314 3.240283 35 H 2.843561 2.286116 6.225203 3.355306 4.111166 36 H 2.447719 7.244506 10.599482 6.036815 6.843480 37 H 4.419105 8.734627 11.356657 6.573151 7.301772 38 H 6.765908 10.809685 12.669612 7.977231 8.806558 39 H 7.118195 9.739922 9.729620 5.785957 7.456387 40 H 4.922002 7.361017 7.944936 3.610109 5.607088 41 H 6.555293 4.510767 2.588742 2.249367 3.771509 42 H 8.869087 4.502731 2.595567 5.990168 6.112032 43 H 7.364206 2.554670 4.507669 5.765411 5.434790 44 H 4.146790 2.310693 6.149882 3.359350 2.072128 45 H 3.494257 3.840549 6.765633 2.719231 2.043495 46 H 4.204415 4.648732 5.471391 2.622365 5.176811 47 H 3.462222 4.386491 6.569988 3.940045 5.954572 48 H 4.608844 3.468008 4.877595 3.358151 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442333 6.430802 0.000000 9 N 9.176417 11.265861 7.627323 0.000000 10 C 1.320824 1.357194 5.736159 9.952914 0.000000 11 C 2.201438 1.321502 5.663106 11.335871 2.085608 12 C 2.431695 3.599831 3.369536 10.035454 3.470162 13 C 3.293631 4.409104 2.965394 10.001763 4.286427 14 C 4.606402 5.891174 2.475585 10.044272 5.723956 15 C 5.734115 6.925397 3.169165 10.357312 6.776804 16 C 4.710963 6.426965 1.304380 8.888125 5.982037 17 C 6.029208 8.036132 2.305425 7.756021 7.344975 18 C 5.241767 7.365725 1.377540 6.858431 6.547684 19 C 8.243848 10.390911 6.482208 1.162479 9.105210 20 C 5.630263 7.867202 2.461140 5.389747 6.854101 21 C 6.547450 8.799062 3.730689 4.829850 7.727852 22 C 7.270602 9.521353 4.875023 3.508335 8.343783 23 C 7.190388 9.401673 5.085704 2.591206 8.170513 24 C 6.363482 8.533037 4.248314 3.508902 7.345116 25 C 5.530838 7.726989 2.867741 4.831009 6.645747 26 C 4.018071 4.363505 4.421555 11.335322 4.647518 27 C 4.390315 4.473172 5.177617 11.501027 4.770027 28 C 5.474344 5.047075 6.526876 12.814198 5.615344 29 C 6.166014 5.501318 7.202012 13.905233 6.287937 30 C 5.907627 5.408161 6.683548 13.778280 6.194969 31 C 4.902430 4.858708 5.358715 12.559596 5.424190 32 H 2.100209 2.150289 6.357009 9.658149 1.081901 33 H 3.230214 2.148926 6.155780 12.279171 3.145715 34 H 3.253740 5.037948 1.905806 8.155860 4.394678 35 H 5.082963 6.123449 3.320574 10.941010 6.138305 36 H 6.899138 8.925814 3.349426 7.712847 8.199204 37 H 6.919635 9.125018 4.072025 5.633691 8.124387 38 H 8.103956 10.335572 5.833616 3.490935 9.145908 39 H 6.619753 8.676858 4.888206 3.492330 7.480790 40 H 5.115358 7.205840 2.520770 5.645355 6.206872 41 H 4.181888 4.544958 4.920268 10.692402 4.576214 42 H 7.113270 6.226659 8.275347 14.906669 7.112551 43 H 6.704512 6.077652 7.445161 14.691767 6.963785 44 H 3.259601 3.955544 4.080068 10.965179 4.116278 45 H 2.520740 4.186081 2.760415 9.208955 3.749352 46 H 5.634849 6.959450 2.985547 9.629277 6.662829 47 H 6.634150 7.914831 3.468618 10.540033 7.738671 48 H 6.076900 6.932247 4.175798 11.318441 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379857 1.552341 0.000000 14 C 4.787470 2.541636 1.563887 0.000000 15 C 5.883197 3.914314 2.559903 1.532918 0.000000 16 C 5.445186 2.965562 2.518997 1.503243 2.479218 17 C 7.206955 4.782683 4.811614 3.912248 4.669271 18 C 6.669430 4.379725 4.263873 3.667461 4.342949 19 C 10.374528 8.959095 8.918734 8.913584 9.256446 20 C 7.386178 5.359551 5.275988 4.929739 5.473930 21 C 8.379408 6.405359 6.522825 6.142210 6.763185 22 C 9.258888 7.483826 7.588408 7.339768 7.878734 23 C 9.256749 7.670943 7.619984 7.537286 7.927634 24 C 8.367858 6.824746 6.587830 6.593383 6.867893 25 C 7.390215 5.626455 5.332676 5.231825 5.558165 26 C 3.299746 2.514497 1.523586 2.534748 2.994843 27 C 3.724043 3.582628 2.532698 3.619726 3.661321 28 C 4.385386 4.722796 3.806958 4.766752 4.653912 29 C 4.687416 5.081946 4.350881 5.121835 5.093094 30 C 4.351613 4.392888 3.848361 4.420315 4.634199 31 C 3.660614 3.108406 2.562015 3.123686 3.613626 32 H 3.130601 4.456956 5.211544 6.628247 7.627542 33 H 1.081162 2.855913 3.585502 4.860577 5.904342 34 H 4.397161 2.661774 1.921872 2.470081 3.062070 35 H 4.899174 2.735812 2.167488 1.093491 2.153882 36 H 8.125452 5.740508 5.870898 4.948537 5.668868 37 H 8.625164 6.561827 6.816829 6.309126 7.040320 38 H 10.098566 8.346836 8.551264 8.271036 8.857012 39 H 8.615005 7.279932 6.928044 7.069132 7.210612 40 H 6.837124 5.136375 4.614028 4.607220 4.787250 41 H 4.018567 3.823987 2.724627 3.859938 3.813273 42 H 5.519597 6.129948 5.434746 6.172661 6.057185 43 H 4.996915 5.073693 4.697673 5.095517 5.347369 44 H 2.718990 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732536 4.175757 46 H 6.068709 4.220178 2.783012 2.168404 1.092503 47 H 6.834475 4.707049 3.511151 2.170146 1.092913 48 H 5.862980 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942209 3.762445 2.451167 2.423812 25 C 4.158058 3.762397 2.485252 3.716588 1.401812 26 C 3.860724 6.240622 5.749206 10.281021 6.755771 27 C 4.868256 7.229968 6.544739 10.512126 7.359889 28 C 6.122596 8.522755 7.897413 11.846389 8.739473 29 C 6.573671 8.983920 8.545613 12.897767 9.538756 30 C 5.869174 8.214643 7.958924 12.719568 9.088159 31 C 4.527890 6.852967 6.606900 11.479956 7.760435 32 H 6.768167 7.946675 7.060861 8.904280 7.157161 33 H 5.721261 7.616362 7.214064 11.287757 8.079093 34 H 2.423304 4.170785 3.155574 7.093352 3.768571 35 H 2.118879 4.261863 4.330362 9.796777 5.699574 36 H 3.489530 1.080632 2.215237 6.603772 2.939256 37 H 4.825940 2.737561 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183335 5.881616 4.632053 2.674489 3.407301 40 H 3.779796 4.033578 2.685854 4.591070 2.151789 41 H 4.885021 7.125781 6.264780 9.746494 6.893092 42 H 7.638027 10.050814 9.622184 13.915198 10.609146 43 H 6.515044 8.776698 8.662095 13.614907 9.866104 44 H 3.376757 5.133185 5.001431 9.872540 6.121815 45 H 2.554182 3.920941 3.532047 8.118908 4.475639 46 H 2.763855 4.791721 4.182504 8.565508 5.078136 47 H 2.689340 4.480401 4.393028 9.430195 5.579026 48 H 3.434342 5.703700 5.399223 10.233790 6.521383 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070157 9.021937 7.912595 6.702596 27 C 8.693268 9.599854 9.351826 8.128876 7.044988 28 C 10.076027 10.982757 10.710328 9.465548 8.406258 29 C 10.839038 11.845418 11.699227 10.509100 9.368459 30 C 10.323055 11.429459 11.446184 10.350727 9.120971 31 C 8.969707 10.100021 10.178252 9.135219 7.873592 32 H 7.940309 8.389120 8.111496 7.339872 6.831486 33 H 9.098725 10.063315 10.119563 9.214579 8.156757 34 H 5.101013 5.995353 5.840107 4.722211 3.528046 35 H 6.800799 8.069983 8.397425 7.540835 6.166304 36 H 2.928287 4.248911 5.272149 5.287068 4.290795 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244093 9.036025 8.656749 7.381731 6.399169 42 H 11.916326 12.911655 12.736545 11.525841 10.407199 43 H 11.054651 12.213257 12.312937 11.263328 10.000933 44 H 7.088639 8.245732 8.555099 7.776976 6.541124 45 H 5.419283 6.517968 6.812297 6.091316 4.901686 46 H 6.433222 7.420216 7.299525 6.144471 4.914628 47 H 6.774058 7.930408 8.086447 7.124098 5.812649 48 H 7.825983 8.928250 8.927671 7.816081 6.534616 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616953 5.600286 6.417951 7.181064 7.194811 33 H 3.148156 3.671641 4.080243 4.070594 3.593797 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039805 4.996903 5.053598 4.100529 36 H 7.294814 8.306222 9.593912 10.024528 9.210569 37 H 8.335445 9.139980 10.509777 11.159174 10.518734 38 H 10.049576 10.624843 12.009959 12.843244 12.381177 39 H 8.134071 8.165241 9.447512 10.583526 10.567218 40 H 5.881349 6.107127 7.445933 8.457195 8.301725 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991343 4.929887 4.986179 4.051227 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651462 4.732499 5.438040 5.221051 47 H 4.004023 4.723066 5.635196 5.956286 5.402154 48 H 2.662844 3.187465 3.923784 4.232160 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462107 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026046 4.972631 0.000000 35 H 2.829463 7.117590 4.766393 3.474560 0.000000 36 H 7.850876 8.751891 8.539364 5.213387 5.205143 37 H 9.141960 8.403491 9.278388 5.631069 6.814889 38 H 11.035673 9.149380 10.906109 7.019990 8.938925 39 H 9.429219 7.386057 9.487685 5.010176 8.078581 40 H 7.113767 6.459472 7.565903 2.740055 5.624280 41 H 3.368894 5.262454 4.235580 3.170676 4.520370 42 H 3.389605 7.960979 4.837568 6.929718 6.060491 43 H 2.135754 7.984212 4.096520 6.552613 4.572660 44 H 2.806492 5.154001 2.676838 3.641809 2.556949 45 H 4.104421 4.599069 3.786384 2.555050 3.024810 46 H 4.246075 7.405859 6.245128 2.639471 3.062180 47 H 4.424372 8.587224 6.821985 3.870942 2.512267 48 H 3.062522 7.870430 5.725291 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301644 4.959094 4.305496 0.000000 40 H 4.763464 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801663 10.082781 7.316162 5.416171 42 H 11.087533 12.242302 13.914785 11.558745 9.475776 43 H 9.723455 11.167142 13.133749 11.532034 9.223417 44 H 6.023845 7.103683 9.055075 8.290358 6.096561 45 H 4.826079 5.525905 7.338663 6.660665 4.587154 46 H 5.803129 6.868272 8.444901 6.372289 4.036953 47 H 5.371108 6.958221 8.858578 7.544077 5.157603 48 H 6.700434 8.105732 9.917359 8.081563 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477583 5.986160 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490527 6.393203 6.056327 4.762127 4.404014 47 H 4.891518 6.870248 5.982047 4.903851 4.822663 48 H 3.550625 5.129055 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9589863943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000026 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2431 611. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000045 0.000000523 0.000000269 2 9 0.000000320 0.000001087 0.000000650 3 9 -0.000000342 0.000000468 -0.000000036 4 8 -0.000000082 -0.000000005 -0.000000094 5 7 0.000000470 -0.000000125 0.000000386 6 7 0.000000799 -0.000000578 0.000000407 7 7 0.000000874 -0.000000531 0.000000566 8 7 0.000000017 -0.000000045 -0.000000046 9 7 -0.000000438 -0.000002027 -0.000001111 10 6 0.000000831 -0.000000617 0.000000226 11 6 0.000000981 0.000000050 0.000000500 12 6 0.000000387 0.000000146 0.000000323 13 6 0.000000075 0.000000323 0.000000190 14 6 -0.000000139 0.000000596 0.000000092 15 6 -0.000000538 0.000000818 -0.000000057 16 6 -0.000000394 0.000000498 0.000000008 17 6 -0.000000054 0.000000122 -0.000000055 18 6 -0.000000243 -0.000000084 -0.000000046 19 6 -0.000000301 -0.000001786 -0.000000876 20 6 -0.000000225 -0.000000538 -0.000000383 21 6 -0.000000118 -0.000000732 -0.000000361 22 6 -0.000000242 -0.000001071 -0.000000506 23 6 -0.000000353 -0.000001288 -0.000000756 24 6 -0.000000419 -0.000001131 -0.000000849 25 6 -0.000000427 -0.000000720 -0.000000583 26 6 0.000000008 0.000000559 0.000000256 27 6 -0.000000077 0.000000377 -0.000000005 28 6 -0.000000211 0.000000685 0.000000066 29 6 0.000000004 0.000000961 0.000000404 30 6 0.000000169 0.000001131 0.000000527 31 6 0.000000061 0.000000983 0.000000389 32 1 0.000000874 -0.000001066 0.000000233 33 1 0.000000821 0.000000226 0.000000720 34 1 -0.000000137 -0.000000156 -0.000000119 35 1 -0.000000019 0.000000894 0.000000334 36 1 -0.000000003 0.000000138 -0.000000030 37 1 0.000000076 -0.000000587 -0.000000195 38 1 -0.000000058 -0.000001254 -0.000000528 39 1 -0.000000562 -0.000001281 -0.000000920 40 1 -0.000000464 -0.000000593 -0.000000580 41 1 -0.000000271 0.000000113 -0.000000118 42 1 -0.000000053 0.000001137 0.000000424 43 1 0.000000260 0.000001409 0.000000732 44 1 0.000000552 0.000000426 0.000000620 45 1 0.000000474 0.000000025 0.000000377 46 1 -0.000000671 0.000000539 -0.000000282 47 1 -0.000000683 0.000000984 -0.000000110 48 1 -0.000000573 0.000000997 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000049 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= 7.73D-12 DEPred=-6.82D-12 R=-1.13D+00 Trust test=-1.13D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.59173182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 -0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 -0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 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D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01173 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.353432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976603 6.695413 2 9 0 -1.994685 10.815174 2.800210 3 9 0 2.387059 9.360034 -0.035997 4 8 0 1.081027 8.426371 4.479684 5 7 0 1.111813 11.204118 5.090495 6 7 0 2.122542 10.931621 5.940636 7 7 0 2.691132 12.623224 4.552742 8 7 0 -0.489731 7.380868 6.490458 9 7 0 3.765553 4.212403 11.970371 10 6 0 3.042693 11.807392 5.578802 11 6 0 1.467821 12.209632 4.271997 12 6 0 -0.110344 10.433930 5.116220 13 6 0 -0.055251 9.193681 4.184281 14 6 0 -1.352911 8.342868 4.379060 15 6 0 -1.366176 7.118972 3.456162 16 6 0 -1.476045 7.894206 5.808493 17 6 0 -2.183975 7.277329 8.050523 18 6 0 -0.864702 7.031777 7.769188 19 6 0 2.980438 4.692457 11.260091 20 6 0 0.122869 6.437170 8.679377 21 6 0 -0.115400 6.360255 10.059248 22 6 0 0.815455 5.786620 10.908683 23 6 0 2.015181 5.282141 10.387271 24 6 0 2.268706 5.360189 9.011582 25 6 0 1.328065 5.933187 8.170871 26 6 0 0.069018 9.646632 2.734899 27 6 0 1.185412 9.289379 1.978345 28 6 0 1.299978 9.719847 0.665839 29 6 0 0.336203 10.505676 0.054439 30 6 0 -0.782282 10.869057 0.796889 31 6 0 -0.894950 10.438608 2.108471 32 1 0 4.000123 11.862349 6.079619 33 1 0 0.813089 12.606162 3.508450 34 1 0 0.897906 7.979758 5.329476 35 1 0 -2.211511 8.977348 4.142497 36 1 0 -2.733972 7.069968 8.957314 37 1 0 -1.029300 6.766904 10.479604 38 1 0 0.623725 5.734088 11.974926 39 1 0 3.197101 4.969579 8.608837 40 1 0 1.518926 5.987309 7.104942 41 1 0 1.958313 8.675340 2.423466 42 1 0 0.459783 10.823376 -0.974721 43 1 0 -1.569050 11.481955 0.371100 44 1 0 -0.941541 11.084408 4.839252 45 1 0 -0.251305 10.109632 6.148739 46 1 0 -0.485305 6.498883 3.638146 47 1 0 -2.260653 6.517209 3.635750 48 1 0 -1.365702 7.427324 2.407824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916364 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634441 4.241110 4.792580 0.000000 5 N 5.441411 3.879048 5.595339 2.844278 0.000000 6 N 5.931259 5.179517 6.185467 3.081463 1.348543 7 N 7.626816 5.319520 5.638918 4.495703 2.190271 8 N 2.553702 5.260920 7.401867 2.757457 4.375167 9 N 9.342805 12.683406 13.135876 9.004144 10.161650 10 C 7.211668 5.837829 6.159982 4.060480 2.081029 11 C 6.590672 4.012432 5.246334 3.808649 1.344522 12 C 4.083935 3.009982 5.825428 2.419677 1.444825 13 C 4.031228 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002822 5.874923 2.437448 3.842884 15 C 3.712535 3.806206 5.595025 2.957312 5.049742 16 C 1.734623 4.225022 7.157534 2.930453 4.262400 17 C 1.713046 6.333874 9.519654 4.973070 5.919769 18 C 2.540638 6.346786 8.770156 4.068364 5.337644 19 C 8.183165 11.567588 12.236829 7.970181 9.162828 20 C 3.979676 7.629912 9.467177 4.744724 6.048296 21 C 4.695247 8.721906 10.824738 6.068921 7.046813 22 C 6.069245 9.946385 11.620036 6.954914 7.955402 23 C 6.759229 10.210631 11.198751 6.757101 7.996358 24 C 6.292592 9.301318 9.893000 5.599121 7.131959 25 C 4.977816 7.982385 8.956418 4.461150 6.108863 26 C 5.260884 2.372472 3.623992 2.357430 3.010318 27 C 6.418403 3.621675 2.346598 2.648089 3.654739 28 C 7.588178 4.075548 1.343050 4.033167 4.670765 29 C 7.835394 3.614981 2.350891 4.945814 5.143078 30 C 6.922497 2.342247 3.607710 4.796000 4.704776 31 C 5.602191 1.352672 4.066159 3.684594 3.674992 32 H 7.999013 6.912946 6.801788 4.784021 3.123134 33 H 6.771982 3.404825 5.057454 4.299504 2.134907 34 H 4.096826 4.775338 5.736814 0.977314 3.240273 35 H 2.843566 2.286122 6.225200 3.355306 4.111166 36 H 2.447719 7.244518 10.599481 6.036822 6.843505 37 H 4.419103 8.734618 11.356659 6.573154 7.301763 38 H 6.765907 10.809668 12.669614 7.977228 8.806524 39 H 7.118196 9.739906 9.729615 5.785938 7.456315 40 H 4.922004 7.361009 7.944931 3.610091 5.607035 41 H 6.555293 4.510767 2.588742 2.249366 3.771515 42 H 8.869092 4.502731 2.595567 5.990168 6.112033 43 H 7.364219 2.554670 4.507669 5.765411 5.434787 44 H 4.146825 2.310690 6.149886 3.359350 2.072128 45 H 3.494296 3.840548 6.765635 2.719231 2.043495 46 H 4.204397 4.648735 5.471379 2.622364 5.176808 47 H 3.462191 4.386498 6.569977 3.940044 5.954572 48 H 4.608827 3.468013 4.877586 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442311 6.430780 0.000000 9 N 9.176333 11.265768 7.627323 0.000000 10 C 1.320824 1.357194 5.736136 9.952816 0.000000 11 C 2.201438 1.321502 5.663086 11.335794 2.085608 12 C 2.431695 3.599831 3.369519 10.035406 3.470162 13 C 3.293631 4.409099 2.965387 10.001744 4.286425 14 C 4.606402 5.891171 2.475586 10.044273 5.723954 15 C 5.734114 6.925390 3.169180 10.357343 6.776800 16 C 4.710965 6.426966 1.304381 8.888125 5.982038 17 C 6.029226 8.036152 2.305425 7.756022 7.344994 18 C 5.241757 7.365715 1.377540 6.858431 6.547673 19 C 8.243771 10.390828 6.482208 1.162479 9.105121 20 C 5.630230 7.867170 2.461140 5.389748 6.854066 21 C 6.547423 8.799035 3.730688 4.829850 7.727824 22 C 7.270557 9.521308 4.875023 3.508336 8.343735 23 C 7.190322 9.401604 5.085705 2.591206 8.170439 24 C 6.363406 8.532959 4.248315 3.508903 7.345030 25 C 5.530777 7.726928 2.867743 4.831009 6.645680 26 C 4.018073 4.363500 4.421551 11.335306 4.647517 27 C 4.390321 4.473168 5.177614 11.501018 4.770028 28 C 5.474349 5.047071 6.526873 12.814190 5.615346 29 C 6.166016 5.501312 7.202010 13.905222 6.287936 30 C 5.907627 5.408155 6.683546 13.778264 6.194966 31 C 4.902429 4.858703 5.358711 12.559578 5.424187 32 H 2.100209 2.150289 6.356984 9.658036 1.081901 33 H 3.230214 2.148926 6.155762 12.279102 3.145715 34 H 3.253728 5.037931 1.905803 8.155848 4.394662 35 H 5.082963 6.123449 3.320572 10.941006 6.138305 36 H 6.899163 8.925843 3.349426 7.712848 8.199231 37 H 6.919625 9.125009 4.072023 5.633692 8.124378 38 H 8.103917 10.335531 5.833614 3.490935 9.145865 39 H 6.619661 8.676761 4.888207 3.492330 7.480684 40 H 5.115290 7.205773 2.520774 5.645355 6.206798 41 H 4.181897 4.544956 4.920264 10.692396 4.576218 42 H 7.113272 6.226653 8.275345 14.906659 7.112550 43 H 6.704510 6.077646 7.445159 14.691749 6.963781 44 H 3.259601 3.955547 4.080053 10.965130 4.116280 45 H 2.520739 4.186082 2.760394 9.208902 3.749352 46 H 5.634847 6.959439 2.985565 9.629318 6.662821 47 H 6.634149 7.914826 3.468635 10.540076 7.738667 48 H 6.076900 6.932240 4.175810 11.318472 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965566 2.518999 1.503243 2.479218 17 C 7.206975 4.782699 4.811621 3.912248 4.669264 18 C 6.669422 4.379719 4.263871 3.667462 4.342956 19 C 10.374459 8.959051 8.918717 8.913585 9.256475 20 C 7.386150 5.359531 5.275980 4.929740 5.473946 21 C 8.379385 6.405340 6.522818 6.142209 6.763197 22 C 9.258848 7.483797 7.588397 7.339768 7.878753 23 C 9.256691 7.670904 7.619969 7.537287 7.927660 24 C 8.367793 6.824703 6.587813 6.593387 6.867924 25 C 7.390164 5.626420 5.332662 5.231828 5.558192 26 C 3.299741 2.514497 1.523586 2.534747 2.994840 27 C 3.724040 3.582630 2.532698 3.619723 3.661313 28 C 4.385382 4.722798 3.806959 4.766749 4.653905 29 C 4.687411 5.081946 4.350881 5.121835 5.093092 30 C 4.351606 4.392887 3.848361 4.420316 4.634199 31 C 3.660609 3.108405 2.562015 3.123688 3.613628 32 H 3.130601 4.456956 5.211541 6.628244 7.627537 33 H 1.081162 2.855913 3.585497 4.860575 5.904336 34 H 4.397147 2.661768 1.921871 2.470084 3.062079 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125479 5.740529 5.870907 4.948537 5.668857 37 H 8.625155 6.561818 6.816826 6.309123 7.040325 38 H 10.098530 8.346810 8.551254 8.271035 8.857028 39 H 8.614927 7.279883 6.928025 7.069137 7.210648 40 H 6.837068 5.136339 4.614013 4.607227 4.787282 41 H 4.018566 3.823991 2.724626 3.859933 3.813262 42 H 5.519591 6.129948 5.434746 6.172661 6.057183 43 H 4.996908 5.073692 4.697673 5.095520 5.347372 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732537 4.175758 46 H 6.068700 4.220177 2.783010 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025724 2.501354 3.715883 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541136 4.942209 3.762446 2.451167 2.423812 25 C 4.158060 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240627 5.749205 10.281007 6.755765 27 C 4.868254 7.229970 6.544738 10.512118 7.359886 28 C 6.122595 8.522757 7.897413 11.846383 8.739471 29 C 6.573672 8.983924 8.545613 12.897757 9.538753 30 C 5.869176 8.214649 7.958923 12.719554 9.088154 31 C 4.527893 6.852973 6.606900 11.479940 7.760429 32 H 6.768167 7.946694 7.060849 8.904179 7.157123 33 H 5.721264 7.616382 7.214058 11.287695 8.079069 34 H 2.423308 4.170791 3.155574 7.093340 3.768567 35 H 2.118879 4.261864 4.330361 9.796773 5.699572 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825937 2.737562 2.728297 4.581538 2.162645 38 H 6.862947 5.066134 4.646251 2.673963 3.406732 39 H 6.183338 5.881616 4.632053 2.674489 3.407301 40 H 3.779800 4.033578 2.685855 4.591070 2.151789 41 H 4.885018 7.125781 6.264779 9.746488 6.893089 42 H 7.638027 10.050817 9.622184 13.915189 10.609143 43 H 6.515047 8.776705 8.662095 13.614891 9.866100 44 H 3.376761 5.133202 5.001425 9.872494 6.121794 45 H 2.554187 3.920961 3.532040 8.118859 4.475613 46 H 2.763856 4.791714 4.182514 8.565546 5.078158 47 H 2.689338 4.480388 4.393036 9.430235 5.579046 48 H 3.434342 5.703693 5.399230 10.233819 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029967 9.070149 9.021925 7.912583 6.702587 27 C 8.693266 9.599850 9.351819 8.128867 7.044981 28 C 10.076026 10.982754 10.710322 9.465542 8.406253 29 C 10.839035 11.845412 11.699219 10.509093 9.368454 30 C 10.323048 11.429449 11.446173 10.350717 9.120964 31 C 8.969700 10.100010 10.178239 9.135207 7.873583 32 H 7.940278 8.389067 8.111412 7.339775 6.831412 33 H 9.098703 10.063280 10.119510 9.214522 8.156713 34 H 5.101012 5.995348 5.840097 4.722197 3.528033 35 H 6.800794 8.069978 8.397422 7.540834 6.166305 36 H 2.928288 4.248913 5.272149 5.287067 4.290794 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244093 9.036024 8.656745 7.381724 6.399162 42 H 11.916323 12.911649 12.736539 11.525835 10.407195 43 H 11.054643 12.213245 12.312924 11.263318 10.000927 44 H 7.088618 8.245701 8.555059 7.776935 6.541092 45 H 5.419260 6.517935 6.812253 6.091268 4.901645 46 H 6.433241 7.420242 7.299560 6.144511 4.914663 47 H 6.774073 7.930432 8.086482 7.124139 5.812684 48 H 7.825994 8.928267 8.927696 7.816111 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616951 5.600287 6.417953 7.181063 7.194808 33 H 3.148149 3.671634 4.080235 4.070584 3.593787 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039803 4.996901 5.053598 4.100531 36 H 7.294820 8.306225 9.593914 10.024533 9.210576 37 H 8.335442 9.139980 10.509777 11.159171 10.518729 38 H 10.049567 10.624840 12.009957 12.843238 12.381167 39 H 8.134056 8.165230 9.447504 10.583517 10.567207 40 H 5.881339 6.107118 7.445927 8.457190 8.301720 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929890 4.986180 4.051227 45 H 3.459953 4.486553 5.711445 6.135349 5.431479 46 H 3.321363 3.651452 4.732489 5.438035 5.221050 47 H 4.004021 4.723059 5.635189 5.956284 5.402156 48 H 2.662842 3.187458 3.923777 4.232157 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462105 0.000000 33 H 3.094452 4.161893 0.000000 34 H 4.431157 5.026030 4.972619 0.000000 35 H 2.829465 7.117589 4.766394 3.474562 0.000000 36 H 7.850884 8.751919 8.539391 5.213393 5.205144 37 H 9.141954 8.403483 9.278379 5.631071 6.814882 38 H 11.035661 9.149333 10.906075 7.019987 8.938918 39 H 9.429205 7.385937 9.487616 5.010158 8.078582 40 H 7.113760 6.459390 7.565856 2.740036 5.624284 41 H 3.368894 5.262459 4.235575 3.170677 4.520366 42 H 3.389605 7.960978 4.837558 6.929719 6.060491 43 H 2.135754 7.984208 4.096510 6.552614 4.572663 44 H 2.806491 5.154003 2.676844 3.641805 2.556950 45 H 4.104420 4.599069 3.786386 2.555043 3.024811 46 H 4.246074 7.405850 6.245119 2.639481 3.062180 47 H 4.424374 8.587219 6.821982 3.870950 2.512268 48 H 3.062523 7.870426 5.725283 3.736998 2.475289 36 37 38 39 40 36 H 0.000000 37 H 2.305455 0.000000 38 H 4.707939 2.456662 0.000000 39 H 6.301643 4.959094 4.305496 0.000000 40 H 4.763463 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801666 10.082781 7.316151 5.416159 42 H 11.087536 12.242299 13.914780 11.558738 9.475773 43 H 9.723464 11.167135 13.133736 11.532023 9.223414 44 H 6.023868 7.103670 9.055045 8.290312 6.096530 45 H 4.826105 5.525894 7.338633 6.660610 4.587112 46 H 5.803119 6.868283 8.444925 6.372334 4.036994 47 H 5.371091 6.958226 8.858599 7.544125 5.157645 48 H 6.700424 8.105736 9.917374 8.081599 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477587 5.986161 4.529480 0.000000 45 H 4.562594 7.194355 6.082831 1.772391 0.000000 46 H 3.490513 6.393198 6.056328 4.762127 4.404014 47 H 4.891506 6.870246 5.982053 4.903854 4.822665 48 H 3.550614 5.129052 4.541985 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724284 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598750198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000036 -0.000014 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 3.66D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2961 903. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000073 0.000000659 0.000000169 2 9 0.000000288 0.000001058 0.000000657 3 9 -0.000000326 0.000000502 -0.000000053 4 8 -0.000000162 -0.000000046 -0.000000096 5 7 0.000000734 -0.000000064 0.000000325 6 7 0.000000626 -0.000000548 0.000000242 7 7 0.000000882 -0.000000371 0.000000445 8 7 -0.000000372 0.000000108 -0.000000217 9 7 -0.000000491 -0.000002039 -0.000001155 10 6 0.000000822 -0.000000775 0.000000410 11 6 0.000000768 -0.000000075 0.000000618 12 6 0.000000408 0.000000131 0.000000462 13 6 0.000000038 0.000000359 0.000000155 14 6 -0.000000136 0.000000637 0.000000164 15 6 -0.000000535 0.000000737 -0.000000125 16 6 0.000000155 0.000000318 0.000000090 17 6 -0.000000060 0.000000201 0.000000114 18 6 -0.000000112 -0.000000173 -0.000000213 19 6 -0.000000385 -0.000001715 -0.000000938 20 6 -0.000000187 -0.000000531 -0.000000329 21 6 -0.000000067 -0.000000714 -0.000000335 22 6 -0.000000117 -0.000001122 -0.000000585 23 6 -0.000000354 -0.000001314 -0.000000775 24 6 -0.000000476 -0.000001118 -0.000000728 25 6 -0.000000346 -0.000000766 -0.000000548 26 6 0.000000024 0.000000559 0.000000219 27 6 -0.000000212 0.000000462 0.000000105 28 6 -0.000000121 0.000000572 0.000000176 29 6 -0.000000064 0.000000998 0.000000322 30 6 0.000000117 0.000001128 0.000000513 31 6 0.000000269 0.000000844 0.000000545 32 1 0.000000911 -0.000001004 0.000000267 33 1 0.000000850 0.000000223 0.000000693 34 1 -0.000000172 -0.000000047 -0.000000204 35 1 -0.000000023 0.000000871 0.000000322 36 1 -0.000000038 0.000000115 0.000000081 37 1 0.000000025 -0.000000559 -0.000000180 38 1 -0.000000064 -0.000001261 -0.000000536 39 1 -0.000000592 -0.000001307 -0.000000929 40 1 -0.000000488 -0.000000607 -0.000000577 41 1 -0.000000245 0.000000177 -0.000000144 42 1 -0.000000047 0.000001143 0.000000396 43 1 0.000000231 0.000001404 0.000000719 44 1 0.000000633 0.000000447 0.000000549 45 1 0.000000457 0.000000010 0.000000334 46 1 -0.000000713 0.000000542 -0.000000298 47 1 -0.000000685 0.000000983 -0.000000111 48 1 -0.000000572 0.000000968 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000598 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 0.000000043 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= 4.96D-11 DEPred=-1.35D-11 R=-3.66D+00 Trust test=-3.66D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.44283637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 -0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27972 -0.00000 0.00000 0.00001 0.00001 1.27973 D6 -0.82494 0.00000 0.00000 0.00001 0.00001 -0.82493 D7 -2.92424 -0.00000 0.00000 0.00001 0.00001 -2.92424 D8 0.00245 0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 0.00000 0.00000 -0.00332 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0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000027 0.000004 NO Predicted change in Energy=-9.414939D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976642 6.695428 2 9 0 -1.994690 10.815155 2.800197 3 9 0 2.387076 9.360040 -0.035989 4 8 0 1.081035 8.426384 4.479692 5 7 0 1.111801 11.204139 5.090486 6 7 0 2.122534 10.931653 5.940626 7 7 0 2.691102 12.623264 4.552733 8 7 0 -0.489725 7.380867 6.490462 9 7 0 3.765531 4.212334 11.970358 10 6 0 3.042674 11.807435 5.578792 11 6 0 1.467795 12.209659 4.271989 12 6 0 -0.110349 10.433940 5.116214 13 6 0 -0.055247 9.193686 4.184282 14 6 0 -1.352902 8.342866 4.379063 15 6 0 -1.366158 7.118964 3.456174 16 6 0 -1.476036 7.894215 5.808500 17 6 0 -2.183961 7.277366 8.050539 18 6 0 -0.864694 7.031790 7.769196 19 6 0 2.980421 4.692404 11.260081 20 6 0 0.122872 6.437169 8.679382 21 6 0 -0.115388 6.360266 10.059255 22 6 0 0.815461 5.786614 10.908685 23 6 0 2.015172 5.282106 10.387267 24 6 0 2.268689 5.360143 9.011575 25 6 0 1.328054 5.933158 8.170868 26 6 0 0.069023 9.646631 2.734898 27 6 0 1.185423 9.289384 1.978350 28 6 0 1.299989 9.719845 0.665841 29 6 0 0.336207 10.505662 0.054434 30 6 0 -0.782283 10.869036 0.796879 31 6 0 -0.894951 10.438594 2.108463 32 1 0 4.000103 11.862403 6.079608 33 1 0 0.813057 12.606181 3.508444 34 1 0 0.897913 7.979769 5.329483 35 1 0 -2.211506 8.977340 4.142494 36 1 0 -2.733956 7.070018 8.957335 37 1 0 -1.029277 6.766936 10.479616 38 1 0 0.623737 5.734090 11.974930 39 1 0 3.197072 4.969511 8.608824 40 1 0 1.518907 5.987271 7.104937 41 1 0 1.958329 8.675356 2.423477 42 1 0 0.459787 10.823357 -0.974727 43 1 0 -1.569056 11.481924 0.371084 44 1 0 -0.941551 11.084410 4.839241 45 1 0 -0.251310 10.109647 6.148735 46 1 0 -0.485285 6.498880 3.638166 47 1 0 -2.260633 6.517199 3.635764 48 1 0 -1.365682 7.427309 2.407834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916348 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441386 3.879048 5.595335 2.844281 0.000000 6 N 5.931237 5.179517 6.185457 3.081464 1.348543 7 N 7.626788 5.319520 5.638922 4.495715 2.190271 8 N 2.553702 5.260922 7.401869 2.757461 4.375183 9 N 9.342805 12.683423 13.135881 9.004155 10.161705 10 C 7.211644 5.837829 6.159977 4.060487 2.081029 11 C 6.590644 4.012432 5.246340 3.808660 1.344522 12 C 4.083910 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002818 5.874926 2.437447 3.842884 15 C 3.712550 3.806203 5.595032 2.957311 5.049743 16 C 1.734623 4.225017 7.157536 2.930451 4.262398 17 C 1.713046 6.333866 9.519655 4.973066 5.919755 18 C 2.540639 6.346786 8.770157 4.068364 5.337650 19 C 8.183165 11.567603 12.236833 7.970192 9.162879 20 C 3.979676 7.629917 9.467178 4.744728 6.048318 21 C 4.695248 8.721911 10.824736 6.068920 7.046826 22 C 6.069246 9.946393 11.620035 6.954916 7.955427 23 C 6.759228 10.210643 11.198755 6.757110 7.996401 24 C 6.292591 9.301331 9.893008 5.599136 7.132013 25 C 4.977815 7.982395 8.956425 4.461164 6.108909 26 C 5.260877 2.372472 3.623992 2.357430 3.010317 27 C 6.418400 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670762 29 C 7.835389 3.614981 2.350891 4.945814 5.143076 30 C 6.922488 2.342247 3.607710 4.796000 4.704775 31 C 5.602181 1.352672 4.066159 3.684594 3.674992 32 H 7.998991 6.912945 6.801780 4.784027 3.123134 33 H 6.771952 3.404826 5.057467 4.299516 2.134907 34 H 4.096820 4.775337 5.736814 0.977314 3.240281 35 H 2.843562 2.286117 6.225201 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036817 6.843487 37 H 4.419105 8.734618 11.356654 6.573147 7.301760 38 H 6.765908 10.809676 12.669611 7.977227 8.806543 39 H 7.118195 9.739923 9.729626 5.785959 7.456383 40 H 4.922001 7.361020 7.944942 3.610113 5.607090 41 H 6.555293 4.510767 2.588742 2.249367 3.771510 42 H 8.869088 4.502731 2.595567 5.990168 6.112031 43 H 7.364208 2.554670 4.507669 5.765411 5.434787 44 H 4.146796 2.310692 6.149884 3.359350 2.072127 45 H 3.494267 3.840549 6.765633 2.719231 2.043495 46 H 4.204410 4.648733 5.471389 2.622365 5.176811 47 H 3.462214 4.386493 6.569985 3.940044 5.954572 48 H 4.608840 3.468011 4.877592 3.358150 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442330 6.430799 0.000000 9 N 9.176402 11.265847 7.627323 0.000000 10 C 1.320824 1.357194 5.736156 9.952899 0.000000 11 C 2.201438 1.321502 5.663103 11.335858 2.085608 12 C 2.431695 3.599831 3.369531 10.035443 3.470162 13 C 3.293631 4.409104 2.965392 10.001759 4.286427 14 C 4.606403 5.891174 2.475585 10.044272 5.723956 15 C 5.734115 6.925397 3.169169 10.357319 6.776804 16 C 4.710965 6.426966 1.304380 8.888125 5.982039 17 C 6.029216 8.036138 2.305425 7.756021 7.344983 18 C 5.241768 7.365725 1.377540 6.858431 6.547685 19 C 8.243834 10.390899 6.482208 1.162479 9.105196 20 C 5.630259 7.867198 2.461140 5.389747 6.854097 21 C 6.547440 8.799052 3.730688 4.829850 7.727843 22 C 7.270589 9.521341 4.875023 3.508335 8.343771 23 C 7.190377 9.401663 5.085704 2.591206 8.170502 24 C 6.363475 8.533032 4.248315 3.508902 7.345109 25 C 5.530835 7.726987 2.867743 4.831009 6.645744 26 C 4.018069 4.363504 4.421554 11.335319 4.647516 27 C 4.390314 4.473172 5.177617 11.501027 4.770025 28 C 5.474341 5.047075 6.526876 12.814198 5.615342 29 C 6.166011 5.501315 7.202011 13.905232 6.287933 30 C 5.907624 5.408157 6.683548 13.778277 6.194964 31 C 4.902427 4.858705 5.358714 12.559592 5.424186 32 H 2.100209 2.150289 6.357006 9.658132 1.081901 33 H 3.230214 2.148926 6.155776 12.279160 3.145715 34 H 3.253738 5.037947 1.905806 8.155859 4.394676 35 H 5.082963 6.123448 3.320573 10.941010 6.138305 36 H 6.899148 8.925822 3.349426 7.712846 8.199214 37 H 6.919624 9.125006 4.072023 5.633692 8.124376 38 H 8.103942 10.335556 5.833615 3.490935 9.145893 39 H 6.619747 8.676855 4.888207 3.492330 7.480785 40 H 5.115359 7.205844 2.520773 5.645355 6.206875 41 H 4.181887 4.544961 4.920268 10.692403 4.576214 42 H 7.113267 6.226656 8.275347 14.906669 7.112547 43 H 6.704508 6.077647 7.445161 14.691763 6.963780 44 H 3.259601 3.955543 4.080062 10.965167 4.116278 45 H 2.520741 4.186082 2.760409 9.208941 3.749353 46 H 5.634848 6.959450 2.985551 9.629286 6.662828 47 H 6.634150 7.914831 3.468622 10.540043 7.738670 48 H 6.076899 6.932246 4.175801 11.318448 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379858 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206960 4.782686 4.811616 3.912248 4.669269 18 C 6.669429 4.379723 4.263872 3.667461 4.342951 19 C 10.374517 8.959085 8.918731 8.913584 9.256453 20 C 7.386174 5.359546 5.275986 4.929740 5.473934 21 C 8.379398 6.405349 6.522821 6.142208 6.763189 22 C 9.258875 7.483814 7.588403 7.339767 7.878739 23 C 9.256739 7.670934 7.619981 7.537286 7.927640 24 C 8.367853 6.824740 6.587829 6.593385 6.867899 25 C 7.390213 5.626452 5.332676 5.231827 5.558170 26 C 3.299746 2.514497 1.523586 2.534748 2.994843 27 C 3.724046 3.582628 2.532698 3.619726 3.661319 28 C 4.385388 4.722796 3.806958 4.766751 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093094 30 C 4.351610 4.392888 3.848361 4.420315 4.634199 31 C 3.660612 3.108406 2.562015 3.123686 3.613627 32 H 3.130601 4.456956 5.211543 6.628247 7.627541 33 H 1.081162 2.855913 3.585503 4.860577 5.904343 34 H 4.397160 2.661772 1.921872 2.470081 3.062072 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125458 5.740512 5.870901 4.948538 5.668865 37 H 8.625150 6.561815 6.816823 6.309123 7.040323 38 H 10.098550 8.346823 8.551258 8.271034 8.857017 39 H 8.615003 7.279928 6.928045 7.069135 7.210619 40 H 6.837128 5.136376 4.614032 4.607224 4.787254 41 H 4.018572 3.823988 2.724626 3.859937 3.813271 42 H 5.519596 6.129948 5.434746 6.172661 6.057185 43 H 4.996911 5.073693 4.697673 5.095518 5.347371 44 H 2.718990 1.091202 2.188457 2.810166 4.221129 45 H 3.299628 1.091391 2.176350 2.732536 4.175758 46 H 6.068710 4.220178 2.783012 2.168404 1.092503 47 H 6.834475 4.707049 3.511151 2.170146 1.092913 48 H 5.862980 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762396 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749206 10.281019 6.755770 27 C 4.868255 7.229969 6.544739 10.512126 7.359889 28 C 6.122596 8.522756 7.897414 11.846390 8.739473 29 C 6.573671 8.983921 8.545613 12.897766 9.538756 30 C 5.869174 8.214644 7.958923 12.719565 9.088157 31 C 4.527891 6.852968 6.606900 11.479953 7.760434 32 H 6.768169 7.946684 7.060863 8.904266 7.157158 33 H 5.721261 7.616365 7.214062 11.287747 8.079088 34 H 2.423306 4.170787 3.155574 7.093350 3.768571 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603772 2.939255 37 H 4.825938 2.737563 2.728298 4.581538 2.162645 38 H 6.862948 5.066134 4.646251 2.673963 3.406732 39 H 6.183337 5.881615 4.632053 2.674489 3.407301 40 H 3.779798 4.033577 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746495 6.893093 42 H 7.638027 10.050815 9.622184 13.915197 10.609146 43 H 6.515044 8.776699 8.662095 13.614904 9.866103 44 H 3.376756 5.133187 5.001427 9.872528 6.121808 45 H 2.554183 3.920945 3.532044 8.118896 4.475631 46 H 2.763856 4.791719 4.182506 8.565517 5.078142 47 H 2.689340 4.480398 4.393030 9.430204 5.579031 48 H 3.434342 5.703699 5.399225 10.233797 6.521386 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029969 9.070153 9.021935 7.912596 6.702597 27 C 8.693266 9.599852 9.351825 8.128878 7.044990 28 C 10.076025 10.982755 10.710328 9.465551 8.406261 29 C 10.839035 11.845415 11.699226 10.509102 9.368461 30 C 10.323050 11.429454 11.446182 10.350728 9.120973 31 C 8.969702 10.100016 10.178249 9.135219 7.873593 32 H 7.940300 8.389108 8.111485 7.339865 6.831484 33 H 9.098714 10.063303 10.119553 9.214575 8.156756 34 H 5.101011 5.995350 5.840106 4.722211 3.528047 35 H 6.800797 8.069981 8.397424 7.540836 6.166306 36 H 2.928289 4.248912 5.272148 5.287066 4.290793 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244092 9.036024 8.656750 7.381734 6.399172 42 H 11.916323 12.911652 12.736545 11.525843 10.407202 43 H 11.054646 12.213251 12.312934 11.263329 10.000935 44 H 7.088627 8.245719 8.555088 7.776969 6.541120 45 H 5.419271 6.517955 6.812286 6.091308 4.901681 46 H 6.433228 7.420223 7.299533 6.144479 4.914635 47 H 6.774064 7.930416 8.086455 7.124106 5.812655 48 H 7.825986 8.928254 8.927677 7.816087 6.534621 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616950 5.600283 6.417947 7.181059 7.194806 33 H 3.148158 3.671646 4.080248 4.070596 3.593796 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335439 9.139976 10.509772 11.159168 10.518727 38 H 10.049570 10.624840 12.009956 12.843239 12.381171 39 H 8.134073 8.165245 9.447517 10.583530 10.567221 40 H 5.881353 6.107132 7.445938 8.457200 8.301729 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986180 4.051227 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651461 4.732498 5.438040 5.221052 47 H 4.004023 4.723064 5.635194 5.956286 5.402155 48 H 2.662844 3.187463 3.923782 4.232160 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462103 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026044 4.972632 0.000000 35 H 2.829463 7.117590 4.766392 3.474560 0.000000 36 H 7.850878 8.751903 8.539368 5.213389 5.205143 37 H 9.141953 8.403482 9.278373 5.631065 6.814885 38 H 11.035666 9.149365 10.906093 7.019987 8.938922 39 H 9.429221 7.386051 9.487684 5.010177 8.078583 40 H 7.113771 6.459475 7.565908 2.740059 5.624283 41 H 3.368894 5.262453 4.235586 3.170677 4.520369 42 H 3.389605 7.960974 4.837570 6.929719 6.060490 43 H 2.135754 7.984206 4.096516 6.552613 4.572660 44 H 2.806492 5.154002 2.676837 3.641807 2.556948 45 H 4.104421 4.599070 3.786383 2.555047 3.024812 46 H 4.246076 7.405858 6.245130 2.639474 3.062180 47 H 4.424373 8.587223 6.821986 3.870944 2.512267 48 H 3.062523 7.870428 5.725292 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305456 0.000000 38 H 4.707939 2.456663 0.000000 39 H 6.301641 4.959095 4.305496 0.000000 40 H 4.763461 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801660 10.082779 7.316167 5.416176 42 H 11.087533 12.242297 13.914781 11.558750 9.475782 43 H 9.723457 11.167134 13.133742 11.532037 9.223422 44 H 6.023849 7.103669 9.055060 8.290353 6.096562 45 H 4.826086 5.525891 7.338648 6.660659 4.587153 46 H 5.803126 6.868276 8.444908 6.372297 4.036959 47 H 5.371104 6.958226 8.858586 7.544085 5.157607 48 H 6.700432 8.105734 9.917364 8.081570 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477584 5.986161 4.529482 0.000000 45 H 4.562592 7.194356 6.082833 1.772392 0.000000 46 H 3.490525 6.393203 6.056328 4.762126 4.404014 47 H 4.891515 6.870248 5.982049 4.903851 4.822664 48 H 3.550622 5.129055 4.541984 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9590742002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000022 0.000012 -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 4.11D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3049 2548. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2789 367. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000026 0.000000557 0.000000289 2 9 0.000000338 0.000001077 0.000000635 3 9 -0.000000334 0.000000469 -0.000000034 4 8 -0.000000052 0.000000011 -0.000000092 5 7 0.000000575 -0.000000252 0.000000558 6 7 0.000000628 -0.000000472 0.000000184 7 7 0.000001086 -0.000000433 0.000000595 8 7 -0.000000004 -0.000000084 0.000000001 9 7 -0.000000364 -0.000002068 -0.000001046 10 6 0.000000820 -0.000000663 0.000000296 11 6 0.000000800 -0.000000122 0.000000534 12 6 0.000000498 0.000000248 0.000000342 13 6 0.000000013 0.000000337 0.000000188 14 6 -0.000000148 0.000000629 0.000000059 15 6 -0.000000555 0.000000827 -0.000000055 16 6 -0.000000321 0.000000409 0.000000071 17 6 -0.000000025 0.000000111 -0.000000067 18 6 -0.000000213 -0.000000033 -0.000000159 19 6 -0.000000619 -0.000001592 -0.000001155 20 6 -0.000000238 -0.000000527 -0.000000400 21 6 -0.000000112 -0.000000739 -0.000000334 22 6 -0.000000081 -0.000001160 -0.000000547 23 6 -0.000000222 -0.000001369 -0.000000685 24 6 -0.000000429 -0.000001152 -0.000000648 25 6 -0.000000394 -0.000000732 -0.000000572 26 6 -0.000000015 0.000000561 0.000000270 27 6 -0.000000051 0.000000366 -0.000000014 28 6 -0.000000206 0.000000688 0.000000060 29 6 -0.000000013 0.000000968 0.000000415 30 6 0.000000171 0.000001117 0.000000541 31 6 0.000000022 0.000001007 0.000000372 32 1 0.000000892 -0.000001047 0.000000231 33 1 0.000000793 0.000000264 0.000000654 34 1 -0.000000131 -0.000000187 -0.000000100 35 1 -0.000000024 0.000000893 0.000000331 36 1 -0.000000010 0.000000153 -0.000000024 37 1 0.000000058 -0.000000585 -0.000000192 38 1 -0.000000080 -0.000001250 -0.000000553 39 1 -0.000000599 -0.000001253 -0.000000929 40 1 -0.000000464 -0.000000577 -0.000000584 41 1 -0.000000260 0.000000112 -0.000000114 42 1 -0.000000052 0.000001134 0.000000422 43 1 0.000000266 0.000001398 0.000000735 44 1 0.000000526 0.000000423 0.000000610 45 1 0.000000471 0.000000018 0.000000342 46 1 -0.000000657 0.000000530 -0.000000275 47 1 -0.000000683 0.000000986 -0.000000106 48 1 -0.000000572 0.000001002 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000599 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 0.000000051 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= -4.14D-11 DEPred=-9.41D-12 R= 4.40D+00 Trust test= 4.40D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.61203082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 -0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.346917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976602 6.695413 2 9 0 -1.994685 10.815175 2.800210 3 9 0 2.387056 9.360030 -0.035998 4 8 0 1.081026 8.426372 4.479684 5 7 0 1.111815 11.204116 5.090495 6 7 0 2.122542 10.931619 5.940640 7 7 0 2.691140 12.623216 4.552742 8 7 0 -0.489731 7.380870 6.490459 9 7 0 3.765555 4.212407 11.970371 10 6 0 3.042696 11.807387 5.578806 11 6 0 1.467828 12.209627 4.271995 12 6 0 -0.110343 10.433932 5.116219 13 6 0 -0.055252 9.193682 4.184281 14 6 0 -1.352912 8.342870 4.379060 15 6 0 -1.366179 7.118974 3.456163 16 6 0 -1.476046 7.894207 5.808494 17 6 0 -2.183976 7.277328 8.050523 18 6 0 -0.864702 7.031777 7.769188 19 6 0 2.980440 4.692461 11.260091 20 6 0 0.122869 6.437171 8.679377 21 6 0 -0.115405 6.360245 10.059247 22 6 0 0.815451 5.786611 10.908681 23 6 0 2.015182 5.282143 10.387271 24 6 0 2.268712 5.360202 9.011584 25 6 0 1.328071 5.933199 8.170872 26 6 0 0.069016 9.646632 2.734899 27 6 0 1.185411 9.289378 1.978344 28 6 0 1.299976 9.719844 0.665837 29 6 0 0.336201 10.505674 0.054438 30 6 0 -0.782283 10.869056 0.796888 31 6 0 -0.894951 10.438608 2.108471 32 1 0 4.000124 11.862342 6.079626 33 1 0 0.813100 12.606156 3.508445 34 1 0 0.897905 7.979759 5.329476 35 1 0 -2.211512 8.977350 4.142499 36 1 0 -2.733973 7.069966 8.957314 37 1 0 -1.029310 6.766884 10.479602 38 1 0 0.623717 5.734069 11.974923 39 1 0 3.197112 4.969602 8.608839 40 1 0 1.518935 5.987329 7.104944 41 1 0 1.958311 8.675338 2.423465 42 1 0 0.459781 10.823373 -0.974722 43 1 0 -1.569051 11.481955 0.371099 44 1 0 -0.941539 11.084412 4.839249 45 1 0 -0.251306 10.109634 6.148738 46 1 0 -0.485308 6.498884 3.638146 47 1 0 -2.260657 6.517212 3.635752 48 1 0 -1.365706 7.427326 2.407825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916366 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634441 4.241110 4.792580 0.000000 5 N 5.441413 3.879050 5.595340 2.844276 0.000000 6 N 5.931258 5.179519 6.185472 3.081463 1.348543 7 N 7.626818 5.319525 5.638918 4.495699 2.190271 8 N 2.553702 5.260920 7.401866 2.757457 4.375165 9 N 9.342805 12.683405 13.135874 9.004143 10.161645 10 C 7.211668 5.837833 6.159987 4.060478 2.081029 11 C 6.590676 4.012436 5.246331 3.808645 1.344522 12 C 4.083938 3.009982 5.825428 2.419677 1.444825 13 C 4.031229 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002822 5.874923 2.437448 3.842884 15 C 3.712534 3.806205 5.595025 2.957313 5.049742 16 C 1.734623 4.225022 7.157534 2.930453 4.262399 17 C 1.713046 6.333876 9.519654 4.973070 5.919770 18 C 2.540639 6.346787 8.770156 4.068364 5.337643 19 C 8.183165 11.567588 12.236827 7.970180 9.162823 20 C 3.979676 7.629913 9.467176 4.744724 6.048294 21 C 4.695247 8.721910 10.824740 6.068925 7.046819 22 C 6.069245 9.946388 11.620038 6.954917 7.955406 23 C 6.759229 10.210631 11.198750 6.757100 7.996354 24 C 6.292593 9.301315 9.892996 5.599117 7.131948 25 C 4.977816 7.982382 8.956414 4.461145 6.108851 26 C 5.260885 2.372472 3.623992 2.357430 3.010319 27 C 6.418403 3.621675 2.346598 2.648089 3.654740 28 C 7.588179 4.075548 1.343050 4.033167 4.670767 29 C 7.835395 3.614981 2.350891 4.945813 5.143080 30 C 6.922498 2.342247 3.607710 4.796000 4.704778 31 C 5.602192 1.352672 4.066159 3.684594 3.674995 32 H 7.999012 6.912949 6.801795 4.784020 3.123134 33 H 6.771988 3.404830 5.057446 4.299499 2.134907 34 H 4.096826 4.775338 5.736814 0.977314 3.240270 35 H 2.843566 2.286122 6.225200 3.355306 4.111167 36 H 2.447718 7.244520 10.599481 6.036822 6.843506 37 H 4.419103 8.734625 11.356664 6.573160 7.301775 38 H 6.765907 10.809673 12.669617 7.977232 8.806532 39 H 7.118197 9.739900 9.729607 5.785931 7.456298 40 H 4.922005 7.361003 7.944923 3.610081 5.607015 41 H 6.555293 4.510767 2.588742 2.249366 3.771514 42 H 8.869092 4.502731 2.595567 5.990168 6.112035 43 H 7.364220 2.554670 4.507669 5.765411 5.434790 44 H 4.146831 2.310690 6.149884 3.359350 2.072129 45 H 3.494297 3.840546 6.765636 2.719232 2.043495 46 H 4.204395 4.648734 5.471378 2.622365 5.176807 47 H 3.462188 4.386497 6.569977 3.940045 5.954571 48 H 4.608825 3.468012 4.877586 3.358153 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442307 6.430776 0.000000 9 N 9.176326 11.265757 7.627323 0.000000 10 C 1.320824 1.357194 5.736131 9.952805 0.000000 11 C 2.201438 1.321502 5.663084 11.335787 2.085608 12 C 2.431695 3.599831 3.369519 10.035405 3.470162 13 C 3.293632 4.409098 2.965386 10.001743 4.286425 14 C 4.606402 5.891171 2.475587 10.044273 5.723953 15 C 5.734114 6.925389 3.169180 10.357344 6.776799 16 C 4.710963 6.426965 1.304381 8.888125 5.982036 17 C 6.029224 8.036152 2.305425 7.756022 7.344992 18 C 5.241754 7.365713 1.377540 6.858431 6.547670 19 C 8.243764 10.390818 6.482207 1.162479 9.105111 20 C 5.630225 7.867165 2.461140 5.389747 6.854061 21 C 6.547426 8.799040 3.730689 4.829850 7.727827 22 C 7.270559 9.521310 4.875023 3.508335 8.343736 23 C 7.190315 9.401596 5.085704 2.591206 8.170430 24 C 6.363391 8.532941 4.248315 3.508902 7.345012 25 C 5.530762 7.726911 2.867742 4.831009 6.645662 26 C 4.018076 4.363501 4.421551 11.335305 4.647520 27 C 4.390326 4.473168 5.177614 11.501016 4.770032 28 C 5.474354 5.047072 6.526873 12.814188 5.615351 29 C 6.166022 5.501315 7.202009 13.905220 6.287942 30 C 5.907631 5.408160 6.683546 13.778263 6.194971 31 C 4.902433 4.858707 5.358711 12.559577 5.424191 32 H 2.100209 2.150289 6.356979 9.658023 1.081901 33 H 3.230214 2.148926 6.155761 12.279096 3.145715 34 H 3.253726 5.037927 1.905803 8.155847 4.394659 35 H 5.082962 6.123450 3.320572 10.941006 6.138305 36 H 6.899161 8.925844 3.349426 7.712848 8.199230 37 H 6.919636 9.125023 4.072025 5.633691 8.124389 38 H 8.103924 10.335539 5.833615 3.490935 9.145871 39 H 6.619640 8.676735 4.888206 3.492330 7.480658 40 H 5.115266 7.205747 2.520772 5.645354 6.206771 41 H 4.181901 4.544954 4.920264 10.692394 4.576220 42 H 7.113278 6.226657 8.275345 14.906658 7.112557 43 H 6.704515 6.077652 7.445159 14.691748 6.963787 44 H 3.259600 3.955548 4.080055 10.965130 4.116280 45 H 2.520738 4.186082 2.760394 9.208902 3.749351 46 H 5.634847 6.959437 2.985567 9.629319 6.662820 47 H 6.634149 7.914825 3.468636 10.540078 7.738666 48 H 6.076901 6.932240 4.175810 11.318473 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379851 1.552342 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883191 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965567 2.518999 1.503243 2.479218 17 C 7.206977 4.782702 4.811622 3.912248 4.669262 18 C 6.669422 4.379721 4.263871 3.667462 4.342956 19 C 10.374452 8.959050 8.918716 8.913585 9.256476 20 C 7.386148 5.359532 5.275981 4.929741 5.473947 21 C 8.379391 6.405347 6.522822 6.142210 6.763196 22 C 9.258852 7.483803 7.588400 7.339769 7.878752 23 C 9.256686 7.670904 7.619969 7.537287 7.927662 24 C 8.367780 6.824698 6.587809 6.593386 6.867927 25 C 7.390151 5.626414 5.332658 5.231828 5.558195 26 C 3.299740 2.514497 1.523586 2.534747 2.994840 27 C 3.724037 3.582630 2.532698 3.619723 3.661313 28 C 4.385381 4.722798 3.806959 4.766749 4.653905 29 C 4.687411 5.081946 4.350881 5.121834 5.093091 30 C 4.351609 4.392887 3.848361 4.420316 4.634198 31 C 3.660611 3.108405 2.562015 3.123688 3.613627 32 H 3.130601 4.456956 5.211541 6.628243 7.627537 33 H 1.081162 2.855914 3.585495 4.860575 5.904334 34 H 4.397143 2.661768 1.921871 2.470084 3.062080 35 H 4.899176 2.735813 2.167487 1.093491 2.153882 36 H 8.125482 5.740532 5.870908 4.948537 5.668856 37 H 8.625169 6.561830 6.816833 6.309125 7.040323 38 H 10.098539 8.346818 8.551259 8.271036 8.857027 39 H 8.614906 7.279873 6.928018 7.069136 7.210652 40 H 6.837046 5.136326 4.614004 4.607225 4.787287 41 H 4.018561 3.823991 2.724626 3.859933 3.813262 42 H 5.519592 6.129948 5.434746 6.172661 6.057181 43 H 4.996912 5.073692 4.697673 5.095520 5.347371 44 H 2.718995 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732536 4.175758 46 H 6.068698 4.220177 2.783010 2.168403 1.092503 47 H 6.834471 4.707050 3.511151 2.170146 1.092913 48 H 5.862973 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594643 2.534335 1.468774 4.227269 0.000000 21 C 4.719458 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240628 5.749206 10.281007 6.755765 27 C 4.868254 7.229970 6.544738 10.512116 7.359886 28 C 6.122595 8.522757 7.897413 11.846381 8.739471 29 C 6.573672 8.983924 8.545613 12.897756 9.538753 30 C 5.869176 8.214650 7.958924 12.719553 9.088154 31 C 4.527894 6.852975 6.606900 11.479939 7.760430 32 H 6.768165 7.946690 7.060844 8.904166 7.157115 33 H 5.721265 7.616386 7.214059 11.287690 8.079068 34 H 2.423308 4.170791 3.155574 7.093340 3.768567 35 H 2.118879 4.261864 4.330361 9.796773 5.699572 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825938 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183337 5.881617 4.632053 2.674489 3.407301 40 H 3.779799 4.033580 2.685856 4.591070 2.151789 41 H 4.885017 7.125780 6.264778 9.746487 6.893089 42 H 7.638027 10.050818 9.622184 13.915188 10.609143 43 H 6.515048 8.776706 8.662096 13.614890 9.866100 44 H 3.376764 5.133207 5.001429 9.872495 6.121796 45 H 2.554187 3.920964 3.532041 8.118859 4.475615 46 H 2.763856 4.791713 4.182514 8.565548 5.078159 47 H 2.689338 4.480386 4.393036 9.430236 5.579047 48 H 3.434342 5.703692 5.399230 10.233820 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070152 9.021925 7.912580 6.702583 27 C 8.693269 9.599852 9.351818 8.128863 7.044976 28 C 10.076029 10.982757 10.710321 9.465538 8.406249 29 C 10.839038 11.845415 11.699218 10.509089 9.368450 30 C 10.323052 11.429452 11.446172 10.350714 9.120961 31 C 8.969704 10.100013 10.178239 9.135203 7.873579 32 H 7.940280 8.389066 8.111401 7.339754 6.831393 33 H 9.098711 10.063285 10.119507 9.214510 8.156702 34 H 5.101015 5.995350 5.840097 4.722193 3.528028 35 H 6.800795 8.069979 8.397421 7.540833 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244096 9.036026 8.656744 7.381719 6.399158 42 H 11.916326 12.911652 12.736538 11.525831 10.407191 43 H 11.054647 12.213248 12.312924 11.263315 10.000924 44 H 7.088626 8.245709 8.555061 7.776931 6.541088 45 H 5.419269 6.517942 6.812254 6.091263 4.901640 46 H 6.433240 7.420242 7.299562 6.144514 4.914667 47 H 6.774071 7.930430 8.086483 7.124144 5.812689 48 H 7.825994 8.928267 8.927697 7.816114 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380246 2.723145 2.395680 1.385001 32 H 5.616955 5.600292 6.417960 7.181071 7.194815 33 H 3.148145 3.671627 4.080228 4.070581 3.593787 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039803 4.996901 5.053599 4.100531 36 H 7.294821 8.306225 9.593914 10.024533 9.210577 37 H 8.335448 9.139986 10.509782 11.159177 10.518735 38 H 10.049572 10.624844 12.009961 12.843242 12.381171 39 H 8.134050 8.165223 9.447497 10.583510 10.567200 40 H 5.881331 6.107110 7.445919 8.457183 8.301713 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051225 45 H 3.459953 4.486553 5.711446 6.135349 5.431478 46 H 3.321363 3.651451 4.732488 5.438034 5.221048 47 H 4.004021 4.723058 5.635188 5.956283 5.402155 48 H 2.662841 3.187457 3.923776 4.232156 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094452 4.161893 0.000000 34 H 4.431157 5.026027 4.972615 0.000000 35 H 2.829466 7.117589 4.766396 3.474562 0.000000 36 H 7.850885 8.751915 8.539397 5.213393 5.205144 37 H 9.141961 8.403493 9.278394 5.631076 6.814884 38 H 11.035666 9.149338 10.906085 7.019991 8.938919 39 H 9.429199 7.385906 9.487596 5.010151 8.078580 40 H 7.113753 6.459362 7.565836 2.740026 5.624282 41 H 3.368894 5.262462 4.235566 3.170676 4.520366 42 H 3.389605 7.960987 4.837555 6.929719 6.060491 43 H 2.135754 7.984215 4.096513 6.552614 4.572664 44 H 2.806490 5.154003 2.676846 3.641805 2.556952 45 H 4.104420 4.599068 3.786387 2.555043 3.024809 46 H 4.246073 7.405850 6.245115 2.639482 3.062180 47 H 4.424374 8.587218 6.821981 3.870950 2.512268 48 H 3.062522 7.870428 5.725281 3.736999 2.475289 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299950 4.958049 2.472599 0.000000 41 H 8.202800 8.801671 10.082785 7.316143 5.416150 42 H 11.087536 12.242305 13.914784 11.558731 9.475766 43 H 9.723465 11.167142 13.133741 11.532017 9.223407 44 H 6.023873 7.103684 9.055056 8.290303 6.096520 45 H 4.826108 5.525908 7.338643 6.660602 4.587100 46 H 5.803118 6.868281 8.444924 6.372339 4.037000 47 H 5.371088 6.958221 8.858595 7.544132 5.157653 48 H 6.700423 8.105735 9.917374 8.081602 5.697164 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477586 5.986159 4.529479 0.000000 45 H 4.562595 7.194355 6.082830 1.772391 0.000000 46 H 3.490512 6.393196 6.056326 4.762128 4.404015 47 H 4.891506 6.870246 5.982052 4.903855 4.822664 48 H 3.550615 5.129051 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724284 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599532725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000017 -0.000013 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2789 367. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000011 0.000000644 0.000000146 2 9 0.000000290 0.000001058 0.000000654 3 9 -0.000000320 0.000000504 -0.000000065 4 8 -0.000000192 -0.000000037 -0.000000107 5 7 0.000000711 0.000000006 0.000000220 6 7 0.000000702 -0.000000613 0.000000393 7 7 0.000000734 -0.000000445 0.000000425 8 7 -0.000000418 0.000000155 -0.000000301 9 7 -0.000000514 -0.000002024 -0.000001175 10 6 0.000000847 -0.000000741 0.000000361 11 6 0.000000838 0.000000051 0.000000598 12 6 0.000000373 0.000000071 0.000000448 13 6 0.000000066 0.000000315 0.000000120 14 6 -0.000000138 0.000000628 0.000000212 15 6 -0.000000537 0.000000745 -0.000000124 16 6 0.000000138 0.000000361 0.000000033 17 6 -0.000000113 0.000000215 0.000000105 18 6 -0.000000098 -0.000000219 -0.000000114 19 6 -0.000000264 -0.000001792 -0.000000833 20 6 -0.000000180 -0.000000535 -0.000000305 21 6 -0.000000076 -0.000000716 -0.000000333 22 6 -0.000000162 -0.000001084 -0.000000578 23 6 -0.000000402 -0.000001291 -0.000000770 24 6 -0.000000487 -0.000001113 -0.000000816 25 6 -0.000000332 -0.000000774 -0.000000568 26 6 0.000000052 0.000000568 0.000000185 27 6 -0.000000249 0.000000474 0.000000127 28 6 -0.000000121 0.000000558 0.000000211 29 6 -0.000000044 0.000001007 0.000000296 30 6 0.000000099 0.000001140 0.000000522 31 6 0.000000296 0.000000813 0.000000578 32 1 0.000000897 -0.000001015 0.000000265 33 1 0.000000883 0.000000192 0.000000750 34 1 -0.000000170 -0.000000041 -0.000000200 35 1 -0.000000006 0.000000864 0.000000330 36 1 -0.000000031 0.000000107 0.000000103 37 1 0.000000032 -0.000000547 -0.000000184 38 1 -0.000000059 -0.000001256 -0.000000529 39 1 -0.000000583 -0.000001322 -0.000000930 40 1 -0.000000497 -0.000000613 -0.000000581 41 1 -0.000000259 0.000000184 -0.000000151 42 1 -0.000000046 0.000001143 0.000000387 43 1 0.000000222 0.000001409 0.000000712 44 1 0.000000633 0.000000447 0.000000554 45 1 0.000000460 0.000000033 0.000000361 46 1 -0.000000715 0.000000545 -0.000000304 47 1 -0.000000679 0.000000978 -0.000000118 48 1 -0.000000570 0.000000961 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000600 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 0.000000056 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -1.55D-11 DEPred=-1.35D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.50146212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971150D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 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3.14147 D30 0.92757 0.00000 0.00000 0.00001 0.00001 0.92757 D31 3.04372 0.00000 0.00000 0.00001 0.00001 3.04372 D32 -1.12588 0.00000 0.00000 0.00001 0.00001 -1.12588 D33 3.05589 0.00000 0.00000 0.00001 0.00001 3.05590 D34 -1.11114 0.00000 0.00000 0.00000 0.00000 -1.11114 D35 1.00244 -0.00000 0.00000 0.00000 0.00000 1.00245 D36 -1.13896 -0.00000 0.00000 0.00001 0.00001 -1.13896 D37 0.97719 0.00000 0.00000 0.00000 0.00000 0.97719 D38 3.09077 -0.00000 0.00000 0.00000 0.00000 3.09078 D39 -1.05430 -0.00000 0.00000 0.00000 0.00000 -1.05430 D40 1.07400 0.00000 0.00000 0.00000 0.00000 1.07400 D41 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D42 3.11854 -0.00000 0.00000 0.00000 0.00000 3.11854 D43 -1.03635 0.00000 0.00000 0.00000 0.00000 -1.03634 D44 1.02803 -0.00000 0.00000 0.00000 0.00000 1.02803 D45 1.01235 0.00000 0.00000 0.00000 0.00000 1.01235 D46 3.14065 0.00000 0.00000 0.00000 0.00000 3.14066 D47 -1.07815 -0.00000 0.00000 0.00000 0.00000 -1.07815 D48 -0.01188 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01173 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.686628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976640 6.695427 2 9 0 -1.994690 10.815154 2.800198 3 9 0 2.387077 9.360043 -0.035988 4 8 0 1.081035 8.426383 4.479692 5 7 0 1.111800 11.204138 5.090486 6 7 0 2.122536 10.931652 5.940623 7 7 0 2.691097 12.623269 4.552734 8 7 0 -0.489725 7.380866 6.490462 9 7 0 3.765530 4.212334 11.970359 10 6 0 3.042673 11.807437 5.578789 11 6 0 1.467790 12.209662 4.271992 12 6 0 -0.110349 10.433938 5.116215 13 6 0 -0.055246 9.193685 4.184282 14 6 0 -1.352901 8.342865 4.379062 15 6 0 -1.366157 7.118963 3.456173 16 6 0 -1.476036 7.894213 5.808499 17 6 0 -2.183961 7.277364 8.050538 18 6 0 -0.864694 7.031789 7.769195 19 6 0 2.980420 4.692404 11.260082 20 6 0 0.122872 6.437169 8.679382 21 6 0 -0.115385 6.360273 10.059255 22 6 0 0.815465 5.786622 10.908686 23 6 0 2.015171 5.282106 10.387267 24 6 0 2.268685 5.360135 9.011575 25 6 0 1.328050 5.933149 8.170868 26 6 0 0.069024 9.646631 2.734899 27 6 0 1.185424 9.289385 1.978350 28 6 0 1.299990 9.719848 0.665842 29 6 0 0.336208 10.505664 0.054435 30 6 0 -0.782282 10.869038 0.796880 31 6 0 -0.894950 10.438594 2.108464 32 1 0 4.000104 11.862405 6.079603 33 1 0 0.813050 12.606186 3.508450 34 1 0 0.897913 7.979768 5.329482 35 1 0 -2.211505 8.977338 4.142493 36 1 0 -2.733956 7.070017 8.957334 37 1 0 -1.029270 6.766951 10.479617 38 1 0 0.623743 5.734105 11.974932 39 1 0 3.197065 4.969496 8.608823 40 1 0 1.518901 5.987256 7.104936 41 1 0 1.958330 8.675356 2.423477 42 1 0 0.459789 10.823360 -0.974726 43 1 0 -1.569055 11.481926 0.371085 44 1 0 -0.941552 11.084407 4.839243 45 1 0 -0.251308 10.109644 6.148736 46 1 0 -0.485284 6.498879 3.638165 47 1 0 -2.260632 6.517197 3.635762 48 1 0 -1.365680 7.427308 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916347 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441386 3.879047 5.595334 2.844282 0.000000 6 N 5.931240 5.179516 6.185452 3.081463 1.348543 7 N 7.626788 5.319516 5.638922 4.495718 2.190271 8 N 2.553702 5.260922 7.401870 2.757461 4.375183 9 N 9.342804 12.683422 13.135882 9.004155 10.161706 10 C 7.211646 5.837826 6.159973 4.060488 2.081029 11 C 6.590643 4.012430 5.246343 3.808664 1.344522 12 C 4.083909 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002818 5.874926 2.437447 3.842884 15 C 3.712550 3.806204 5.595033 2.957311 5.049743 16 C 1.734623 4.225017 7.157536 2.930451 4.262398 17 C 1.713046 6.333865 9.519655 4.973066 5.919755 18 C 2.540638 6.346785 8.770158 4.068365 5.337650 19 C 8.183164 11.567602 12.236834 7.970192 9.162879 20 C 3.979676 7.629916 9.467179 4.744728 6.048318 21 C 4.695248 8.721907 10.824734 6.068918 7.046821 22 C 6.069246 9.946390 11.620034 6.954914 7.955422 23 C 6.759228 10.210642 11.198756 6.757110 7.996401 24 C 6.292591 9.301333 9.893011 5.599138 7.132019 25 C 4.977814 7.982397 8.956429 4.461167 6.108915 26 C 5.260877 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670761 29 C 7.835389 3.614981 2.350891 4.945814 5.143075 30 C 6.922488 2.342247 3.607710 4.796000 4.704773 31 C 5.602180 1.352672 4.066159 3.684594 3.674991 32 H 7.998994 6.912943 6.801774 4.784028 3.123134 33 H 6.771949 3.404823 5.057475 4.299521 2.134907 34 H 4.096820 4.775337 5.736814 0.977314 3.240283 35 H 2.843562 2.286117 6.225201 3.355306 4.111166 36 H 2.447719 7.244507 10.599483 6.036817 6.843487 37 H 4.419106 8.734612 11.356650 6.573143 7.301749 38 H 6.765908 10.809671 12.669608 7.977224 8.806535 39 H 7.118195 9.739926 9.729632 5.785964 7.456393 40 H 4.922001 7.361024 7.944949 3.610120 5.607102 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869087 4.502731 2.595567 5.990168 6.112029 43 H 7.364207 2.554670 4.507669 5.765411 5.434785 44 H 4.146794 2.310692 6.149884 3.359350 2.072127 45 H 3.494267 3.840550 6.765633 2.719231 2.043496 46 H 4.204411 4.648734 5.471391 2.622364 5.176812 47 H 3.462215 4.386493 6.569986 3.940044 5.954572 48 H 4.608840 3.468012 4.877593 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442332 6.430801 0.000000 9 N 9.176403 11.265851 7.627323 0.000000 10 C 1.320824 1.357194 5.736159 9.952903 0.000000 11 C 2.201438 1.321502 5.663104 11.335860 2.085608 12 C 2.431695 3.599830 3.369530 10.035441 3.470162 13 C 3.293630 4.409105 2.965392 10.001759 4.286427 14 C 4.606403 5.891174 2.475585 10.044272 5.723956 15 C 5.734114 6.925398 3.169169 10.357319 6.776804 16 C 4.710967 6.426967 1.304380 8.888125 5.982041 17 C 6.029218 8.036138 2.305425 7.756020 7.344985 18 C 5.241770 7.365726 1.377540 6.858430 6.547687 19 C 8.243836 10.390902 6.482208 1.162479 9.105200 20 C 5.630260 7.867200 2.461140 5.389747 6.854100 21 C 6.547436 8.799047 3.730688 4.829850 7.727839 22 C 7.270586 9.521337 4.875022 3.508335 8.343768 23 C 7.190378 9.401666 5.085704 2.591206 8.170506 24 C 6.363482 8.533042 4.248316 3.508902 7.345119 25 C 5.530843 7.726997 2.867744 4.831009 6.645755 26 C 4.018066 4.363504 4.421554 11.335319 4.647514 27 C 4.390310 4.473173 5.177617 11.501027 4.770022 28 C 5.474337 5.047075 6.526876 12.814199 5.615338 29 C 6.166006 5.501313 7.202012 13.905233 6.287929 30 C 5.907620 5.408154 6.683547 13.778277 6.194960 31 C 4.902424 4.858702 5.358714 12.559592 5.424183 32 H 2.100209 2.150289 6.357009 9.658137 1.081901 33 H 3.230214 2.148926 6.155777 12.279161 3.145715 34 H 3.253738 5.037950 1.905806 8.155858 4.394678 35 H 5.082963 6.123447 3.320573 10.941009 6.138305 36 H 6.899151 8.925822 3.349426 7.712845 8.199217 37 H 6.919616 9.124995 4.072022 5.633692 8.124367 38 H 8.103935 10.335548 5.833614 3.490935 9.145886 39 H 6.619759 8.676871 4.888208 3.492330 7.480800 40 H 5.115373 7.205861 2.520774 5.645355 6.206892 41 H 4.181883 4.544964 4.920269 10.692404 4.576213 42 H 7.113262 6.226654 8.275347 14.906670 7.112542 43 H 6.704505 6.077643 7.445160 14.691763 6.963775 44 H 3.259602 3.955543 4.080060 10.965164 4.116278 45 H 2.520743 4.186082 2.760408 9.208938 3.749354 46 H 5.634848 6.959453 2.985551 9.629286 6.662829 47 H 6.634150 7.914832 3.468623 10.540044 7.738671 48 H 6.076897 6.932247 4.175801 11.318448 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379860 1.552341 0.000000 14 C 4.787471 2.541636 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206959 4.782685 4.811616 3.912248 4.669270 18 C 6.669429 4.379721 4.263872 3.667461 4.342951 19 C 10.374518 8.959083 8.918730 8.913584 9.256453 20 C 7.386174 5.359544 5.275986 4.929740 5.473934 21 C 8.379392 6.405343 6.522818 6.142208 6.763190 22 C 9.258870 7.483809 7.588400 7.339767 7.878741 23 C 9.256741 7.670932 7.619980 7.537286 7.927641 24 C 8.367861 6.824742 6.587831 6.593386 6.867899 25 C 7.390221 5.626455 5.332679 5.231827 5.558170 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724049 3.582628 2.532698 3.619726 3.661320 28 C 4.385390 4.722796 3.806958 4.766751 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420315 4.634200 31 C 3.660611 3.108406 2.562015 3.123686 3.613628 32 H 3.130601 4.456956 5.211542 6.628247 7.627541 33 H 1.081162 2.855913 3.585506 4.860578 5.904345 34 H 4.397164 2.661771 1.921872 2.470082 3.062072 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125457 5.740511 5.870901 4.948538 5.668866 37 H 8.625139 6.561805 6.816817 6.309121 7.040324 38 H 10.098542 8.346815 8.551254 8.271033 8.857019 39 H 8.615016 7.279933 6.928049 7.069136 7.210618 40 H 6.837142 5.136384 4.614037 4.607225 4.787252 41 H 4.018576 3.823988 2.724626 3.859937 3.813271 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996909 5.073693 4.697673 5.095518 5.347371 44 H 2.718988 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068713 4.220178 2.783012 2.168404 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749206 10.281019 6.755769 27 C 4.868256 7.229969 6.544740 10.512126 7.359890 28 C 6.122596 8.522756 7.897414 11.846390 8.739474 29 C 6.573671 8.983921 8.545613 12.897767 9.538756 30 C 5.869174 8.214644 7.958923 12.719565 9.088157 31 C 4.527890 6.852967 6.606899 11.479952 7.760433 32 H 6.768172 7.946687 7.060866 8.904270 7.157162 33 H 5.721261 7.616362 7.214061 11.287748 8.079087 34 H 2.423306 4.170787 3.155575 7.093350 3.768571 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489531 1.080632 2.215237 6.603771 2.939255 37 H 4.825937 2.737564 2.728298 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183337 5.881614 4.632053 2.674488 3.407301 40 H 3.779799 4.033575 2.685854 4.591070 2.151789 41 H 4.885021 7.125782 6.264782 9.746496 6.893093 42 H 7.638027 10.050815 9.622184 13.915198 10.609146 43 H 6.515044 8.776698 8.662094 13.614903 9.866102 44 H 3.376754 5.133184 5.001424 9.872525 6.121805 45 H 2.554183 3.920944 3.532042 8.118893 4.475629 46 H 2.763856 4.791720 4.182506 8.565517 5.078142 47 H 2.689340 4.480399 4.393031 9.430205 5.579032 48 H 3.434342 5.703699 5.399225 10.233797 6.521387 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029966 9.070151 9.021935 7.912599 6.702600 27 C 8.693264 9.599850 9.351826 8.128881 7.044994 28 C 10.076023 10.982754 10.710329 9.465554 8.406264 29 C 10.839033 11.845413 11.699226 10.509105 9.368464 30 C 10.323047 11.429452 11.446182 10.350730 9.120975 31 C 8.969699 10.100013 10.178249 9.135221 7.873595 32 H 7.940298 8.389106 8.111489 7.339877 6.831496 33 H 9.098707 10.063297 10.119554 9.214582 8.156763 34 H 5.101009 5.995348 5.840106 4.722213 3.528050 35 H 6.800796 8.069980 8.397424 7.540836 6.166307 36 H 2.928290 4.248913 5.272147 5.287064 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244090 9.036023 8.656751 7.381738 6.399176 42 H 11.916321 12.911650 12.736545 11.525846 10.407205 43 H 11.054642 12.213249 12.312934 11.263331 10.000937 44 H 7.088620 8.245712 8.555085 7.776970 6.541122 45 H 5.419264 6.517948 6.812283 6.091309 4.901683 46 H 6.433229 7.420225 7.299534 6.144478 4.914634 47 H 6.774067 7.930418 8.086456 7.124105 5.812653 48 H 7.825987 8.928255 8.927677 7.816087 6.534620 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723144 2.395680 1.385002 32 H 5.616947 5.600279 6.417942 7.181053 7.194801 33 H 3.148162 3.671653 4.080255 4.070600 3.593797 34 H 3.193329 3.609411 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996901 5.053597 4.100528 36 H 7.294815 8.306223 9.593913 10.024529 9.210570 37 H 8.335434 9.139972 10.509768 11.159163 10.518722 38 H 10.049566 10.624837 12.009953 12.843236 12.381167 39 H 8.134078 8.165250 9.447523 10.583535 10.567225 40 H 5.881359 6.107138 7.445944 8.457206 8.301735 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651462 4.732499 5.438042 5.221053 47 H 4.004023 4.723065 5.635195 5.956286 5.402155 48 H 2.662844 3.187463 3.923782 4.232161 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462099 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026046 4.972636 0.000000 35 H 2.829463 7.117590 4.766390 3.474561 0.000000 36 H 7.850877 8.751907 8.539365 5.213389 5.205144 37 H 9.141947 8.403474 9.278361 5.631061 6.814883 38 H 11.035662 9.149359 10.906083 7.019984 8.938920 39 H 9.429225 7.386069 9.487696 5.010181 8.078585 40 H 7.113776 6.459493 7.565921 2.740066 5.624285 41 H 3.368894 5.262450 4.235594 3.170677 4.520369 42 H 3.389605 7.960967 4.837574 6.929719 6.060490 43 H 2.135754 7.984201 4.096516 6.552613 4.572660 44 H 2.806492 5.154002 2.676835 3.641806 2.556947 45 H 4.104422 4.599071 3.786382 2.555046 3.024813 46 H 4.246077 7.405858 6.245134 2.639473 3.062180 47 H 4.424373 8.587224 6.821987 3.870944 2.512267 48 H 3.062524 7.870427 5.725295 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305460 0.000000 38 H 4.707940 2.456663 0.000000 39 H 6.301639 4.959095 4.305496 0.000000 40 H 4.763459 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801657 10.082776 7.316172 5.416183 42 H 11.087533 12.242292 13.914777 11.558755 9.475787 43 H 9.723456 11.167129 13.133738 11.532041 9.223427 44 H 6.023846 7.103657 9.055051 8.290357 6.096568 45 H 4.826085 5.525880 7.338639 6.660663 4.587160 46 H 5.803127 6.868278 8.444910 6.372295 4.036956 47 H 5.371105 6.958231 8.858590 7.544082 5.157603 48 H 6.700433 8.105735 9.917365 8.081569 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194356 6.082833 1.772392 0.000000 46 H 3.490526 6.393204 6.056329 4.762126 4.404014 47 H 4.891515 6.870249 5.982050 4.903850 4.822664 48 H 3.550621 5.129056 4.541985 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9590524122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000010 0.000014 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3118 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3142 761. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000026 0.000000575 0.000000263 2 9 0.000000352 0.000001069 0.000000616 3 9 -0.000000306 0.000000465 -0.000000048 4 8 -0.000000040 0.000000014 -0.000000052 5 7 0.000000531 -0.000000265 0.000000595 6 7 0.000000577 -0.000000472 0.000000113 7 7 0.000001186 -0.000000421 0.000000663 8 7 -0.000000013 -0.000000067 -0.000000084 9 7 -0.000000394 -0.000002056 -0.000001075 10 6 0.000000861 -0.000000581 0.000000273 11 6 0.000000769 -0.000000222 0.000000532 12 6 0.000000507 0.000000277 0.000000351 13 6 -0.000000042 0.000000338 0.000000144 14 6 -0.000000188 0.000000630 0.000000113 15 6 -0.000000568 0.000000850 -0.000000058 16 6 -0.000000356 0.000000391 0.000000094 17 6 -0.000000069 0.000000125 -0.000000058 18 6 -0.000000158 -0.000000042 -0.000000145 19 6 -0.000000494 -0.000001661 -0.000001042 20 6 -0.000000224 -0.000000535 -0.000000416 21 6 -0.000000123 -0.000000726 -0.000000327 22 6 -0.000000157 -0.000001137 -0.000000517 23 6 -0.000000263 -0.000001351 -0.000000752 24 6 -0.000000409 -0.000001150 -0.000000702 25 6 -0.000000417 -0.000000713 -0.000000587 26 6 -0.000000002 0.000000563 0.000000250 27 6 -0.000000096 0.000000386 0.000000029 28 6 -0.000000202 0.000000683 0.000000076 29 6 -0.000000015 0.000000966 0.000000393 30 6 0.000000133 0.000001121 0.000000574 31 6 0.000000051 0.000000987 0.000000406 32 1 0.000000882 -0.000001048 0.000000235 33 1 0.000000779 0.000000278 0.000000634 34 1 -0.000000108 -0.000000194 -0.000000116 35 1 -0.000000003 0.000000868 0.000000335 36 1 -0.000000026 0.000000159 -0.000000007 37 1 0.000000063 -0.000000588 -0.000000190 38 1 -0.000000076 -0.000001253 -0.000000536 39 1 -0.000000589 -0.000001265 -0.000000929 40 1 -0.000000458 -0.000000578 -0.000000576 41 1 -0.000000251 0.000000115 -0.000000119 42 1 -0.000000054 0.000001136 0.000000411 43 1 0.000000266 0.000001394 0.000000725 44 1 0.000000538 0.000000420 0.000000629 45 1 0.000000475 0.000000015 0.000000317 46 1 -0.000000654 0.000000521 -0.000000278 47 1 -0.000000671 0.000000986 -0.000000112 48 1 -0.000000572 0.000000990 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000599 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 0.000000046 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= 1.27D-11 DEPred=-1.69D-11 R=-7.55D-01 Trust test=-7.55D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.23155493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 -0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 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D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000025 0.000004 NO Predicted change in Energy=-9.593701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964496 7.976617 6.695420 2 9 0 -1.994688 10.815168 2.800204 3 9 0 2.387064 9.360033 -0.035994 4 8 0 1.081028 8.426377 4.479687 5 7 0 1.111810 11.204124 5.090492 6 7 0 2.122537 10.931631 5.940638 7 7 0 2.691129 12.623230 4.552740 8 7 0 -0.489730 7.380869 6.490460 9 7 0 3.765549 4.212383 11.970365 10 6 0 3.042688 11.807402 5.578804 11 6 0 1.467819 12.209636 4.271992 12 6 0 -0.110346 10.433935 5.116217 13 6 0 -0.055251 9.193683 4.184281 14 6 0 -1.352909 8.342869 4.379062 15 6 0 -1.366173 7.118971 3.456167 16 6 0 -1.476043 7.894210 5.808496 17 6 0 -2.183971 7.277342 8.050529 18 6 0 -0.864700 7.031782 7.769191 19 6 0 2.980435 4.692442 11.260086 20 6 0 0.122870 6.437171 8.679379 21 6 0 -0.115400 6.360249 10.059249 22 6 0 0.815454 5.786609 10.908682 23 6 0 2.015179 5.282131 10.387269 24 6 0 2.268706 5.360185 9.011580 25 6 0 1.328066 5.933188 8.170871 26 6 0 0.069018 9.646631 2.734899 27 6 0 1.185415 9.289380 1.978347 28 6 0 1.299981 9.719844 0.665839 29 6 0 0.336203 10.505669 0.054436 30 6 0 -0.782283 10.869048 0.796884 31 6 0 -0.894952 10.438602 2.108467 32 1 0 4.000116 11.862362 6.079624 33 1 0 0.813090 12.606162 3.508442 34 1 0 0.897907 7.979763 5.329479 35 1 0 -2.211511 8.977347 4.142498 36 1 0 -2.733967 7.069987 8.957322 37 1 0 -1.029300 6.766897 10.479607 38 1 0 0.623723 5.734071 11.974925 39 1 0 3.197101 4.969576 8.608833 40 1 0 1.518928 5.987315 7.104942 41 1 0 1.958317 8.675344 2.423470 42 1 0 0.459784 10.823366 -0.974724 43 1 0 -1.569053 11.481942 0.371092 44 1 0 -0.941543 11.084412 4.839245 45 1 0 -0.251309 10.109640 6.148736 46 1 0 -0.485301 6.498883 3.638153 47 1 0 -2.260650 6.517208 3.635756 48 1 0 -1.365699 7.427321 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916360 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634439 4.241110 4.792580 0.000000 5 N 5.441403 3.879051 5.595338 2.844277 0.000000 6 N 5.931249 5.179520 6.185469 3.081464 1.348543 7 N 7.626807 5.319526 5.638918 4.495703 2.190271 8 N 2.553702 5.260921 7.401867 2.757458 4.375171 9 N 9.342805 12.683412 13.135873 9.004146 10.161664 10 C 7.211658 5.837833 6.159985 4.060480 2.081029 11 C 6.590665 4.012437 5.246331 3.808647 1.344522 12 C 4.083928 3.009983 5.825427 2.419677 1.444825 13 C 4.031225 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874924 2.437448 3.842884 15 C 3.712540 3.806204 5.595028 2.957313 5.049742 16 C 1.734623 4.225021 7.157534 2.930452 4.262399 17 C 1.713046 6.333873 9.519654 4.973068 5.919764 18 C 2.540639 6.346787 8.770155 4.068364 5.337645 19 C 8.183165 11.567593 12.236826 7.970183 9.162841 20 C 3.979676 7.629915 9.467176 4.744725 6.048301 21 C 4.695247 8.721912 10.824738 6.068923 7.046823 22 C 6.069245 9.946391 11.620036 6.954917 7.955414 23 C 6.759229 10.210635 11.198749 6.757103 7.996369 24 C 6.292593 9.301320 9.892997 5.599121 7.131967 25 C 4.977816 7.982385 8.956415 4.461149 6.108868 26 C 5.260882 2.372472 3.623992 2.357430 3.010319 27 C 6.418402 3.621675 2.346598 2.648089 3.654738 28 C 7.588178 4.075548 1.343050 4.033167 4.670765 29 C 7.835393 3.614981 2.350891 4.945813 5.143079 30 C 6.922495 2.342247 3.607710 4.796000 4.704778 31 C 5.602189 1.352672 4.066159 3.684594 3.674995 32 H 7.999002 6.912950 6.801792 4.784022 3.123134 33 H 6.771977 3.404831 5.057447 4.299502 2.134907 34 H 4.096824 4.775338 5.736813 0.977314 3.240274 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244516 10.599481 6.036820 6.843498 37 H 4.419104 8.734626 11.356661 6.573157 7.301773 38 H 6.765907 10.809676 12.669614 7.977231 8.806538 39 H 7.118197 9.739906 9.729609 5.785938 7.456322 40 H 4.922004 7.361007 7.944926 3.610088 5.607035 41 H 6.555293 4.510767 2.588742 2.249366 3.771512 42 H 8.869091 4.502731 2.595567 5.990168 6.112034 43 H 7.364217 2.554670 4.507669 5.765411 5.434790 44 H 4.146820 2.310691 6.149883 3.359350 2.072128 45 H 3.494286 3.840547 6.765635 2.719232 2.043495 46 H 4.204400 4.648733 5.471381 2.622365 5.176808 47 H 3.462198 4.386495 6.569980 3.940045 5.954571 48 H 4.608830 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442314 6.430783 0.000000 9 N 9.176350 11.265784 7.627323 0.000000 10 C 1.320824 1.357194 5.736139 9.952833 0.000000 11 C 2.201438 1.321502 5.663090 11.335809 2.085608 12 C 2.431695 3.599831 3.369524 10.035418 3.470162 13 C 3.293632 4.409100 2.965388 10.001748 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925391 3.169176 10.357335 6.776801 16 C 4.710963 6.426965 1.304380 8.888125 5.982037 17 C 6.029219 8.036146 2.305425 7.756022 7.344987 18 C 5.241756 7.365715 1.377540 6.858431 6.547673 19 C 8.243786 10.390842 6.482208 1.162479 9.105136 20 C 5.630235 7.867174 2.461140 5.389747 6.854071 21 C 6.547431 8.799044 3.730689 4.829850 7.727832 22 C 7.270569 9.521320 4.875023 3.508335 8.343747 23 C 7.190334 9.401615 5.085705 2.591206 8.170451 24 C 6.363416 8.532967 4.248315 3.508902 7.345040 25 C 5.530783 7.726932 2.867742 4.831009 6.645685 26 C 4.018075 4.363503 4.421552 11.335309 4.647520 27 C 4.390323 4.473168 5.177614 11.501018 4.770031 28 C 5.474352 5.047073 6.526873 12.814190 5.615349 29 C 6.166020 5.501316 7.202010 13.905223 6.287941 30 C 5.907631 5.408161 6.683546 13.778267 6.194971 31 C 4.902432 4.858708 5.358712 12.559582 5.424191 32 H 2.100209 2.150289 6.356987 9.658055 1.081901 33 H 3.230214 2.148926 6.155766 12.279116 3.145715 34 H 3.253730 5.037932 1.905804 8.155850 4.394664 35 H 5.082962 6.123450 3.320572 10.941007 6.138305 36 H 6.899153 8.925835 3.349426 7.712848 8.199221 37 H 6.919634 9.125020 4.072025 5.633691 8.124386 38 H 8.103930 10.335545 5.833616 3.490935 9.145879 39 H 6.619671 8.676769 4.888206 3.492330 7.480694 40 H 5.115292 7.205773 2.520771 5.645355 6.206799 41 H 4.181897 4.544954 4.920265 10.692395 4.576219 42 H 7.113276 6.226658 8.275345 14.906660 7.112556 43 H 6.704515 6.077653 7.445160 14.691753 6.963788 44 H 3.259600 3.955547 4.080059 10.965143 4.116280 45 H 2.520738 4.186082 2.760400 9.208917 3.749352 46 H 5.634848 6.959440 2.985561 9.629307 6.662823 47 H 6.634149 7.914826 3.468631 10.540066 7.738668 48 H 6.076901 6.932242 4.175807 11.318464 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965566 2.518999 1.503243 2.479218 17 C 7.206971 4.782696 4.811619 3.912248 4.669265 18 C 6.669423 4.379722 4.263872 3.667462 4.342955 19 C 10.374472 8.959063 8.918721 8.913584 9.256468 20 C 7.386156 5.359537 5.275982 4.929740 5.473942 21 C 8.379394 6.405350 6.522823 6.142210 6.763193 22 C 9.258861 7.483809 7.588402 7.339769 7.878747 23 C 9.256702 7.670915 7.619973 7.537287 7.927654 24 C 8.367801 6.824711 6.587815 6.593385 6.867917 25 C 7.390168 5.626426 5.332663 5.231827 5.558187 26 C 3.299741 2.514497 1.523586 2.534748 2.994840 27 C 3.724038 3.582629 2.532698 3.619724 3.661315 28 C 4.385381 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392887 3.848361 4.420316 4.634198 31 C 3.660612 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211542 6.628244 7.627539 33 H 1.081162 2.855914 3.585496 4.860576 5.904336 34 H 4.397147 2.661770 1.921872 2.470084 3.062077 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125473 5.740525 5.870905 4.948537 5.668859 37 H 8.625166 6.561829 6.816831 6.309125 7.040323 38 H 10.098545 8.346823 8.551260 8.271036 8.857023 39 H 8.614933 7.279889 6.928025 7.069134 7.210640 40 H 6.837068 5.136340 4.614011 4.607223 4.787276 41 H 4.018562 3.823989 2.724626 3.859935 3.813266 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281010 6.755766 27 C 4.868255 7.229969 6.544738 10.512118 7.359886 28 C 6.122595 8.522756 7.897412 11.846382 8.739471 29 C 6.573672 8.983923 8.545613 12.897758 9.538754 30 C 5.869176 8.214648 7.958924 12.719556 9.088155 31 C 4.527893 6.852972 6.606900 11.479944 7.760431 32 H 6.768165 7.946685 7.060847 8.904195 7.157126 33 H 5.721264 7.616380 7.214060 11.287707 8.079074 34 H 2.423307 4.170789 3.155574 7.093342 3.768568 35 H 2.118879 4.261864 4.330361 9.796774 5.699572 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746487 6.893089 42 H 7.638027 10.050817 9.622184 13.915189 10.609143 43 H 6.515047 8.776704 8.662096 13.614894 9.866101 44 H 3.376763 5.133201 5.001430 9.872507 6.121802 45 H 2.554186 3.920957 3.532043 8.118873 4.475622 46 H 2.763856 4.791715 4.182511 8.565537 5.078153 47 H 2.689338 4.480391 4.393034 9.430225 5.579041 48 H 3.434342 5.703695 5.399228 10.233812 6.521394 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070153 9.021928 7.912584 6.702586 27 C 8.693268 9.599852 9.351819 8.128866 7.044979 28 C 10.076027 10.982756 10.710322 9.465540 8.406251 29 C 10.839037 11.845415 11.699220 10.509091 9.368452 30 C 10.323052 11.429453 11.446175 10.350717 9.120963 31 C 8.969704 10.100015 10.178242 9.135207 7.873583 32 H 7.940285 8.389078 8.111425 7.339785 6.831418 33 H 9.098714 10.063292 10.119521 9.214528 8.156716 34 H 5.101014 5.995350 5.840099 4.722197 3.528033 35 H 6.800797 8.069980 8.397422 7.540833 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036024 8.656744 7.381721 6.399160 42 H 11.916326 12.911652 12.736539 11.525833 10.407193 43 H 11.054648 12.213250 12.312927 11.263318 10.000926 44 H 7.088630 8.245715 8.555071 7.776944 6.541098 45 H 5.419272 6.517949 6.812266 6.091278 4.901653 46 H 6.433236 7.420235 7.299551 6.144502 4.914656 47 H 6.774068 7.930425 8.086473 7.124131 5.812678 48 H 7.825991 8.928263 8.927690 7.816104 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616955 5.600291 6.417958 7.181070 7.194815 33 H 3.148148 3.671629 4.080231 4.070583 3.593790 34 H 3.193330 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294819 8.306224 9.593913 10.024532 9.210575 37 H 8.335447 9.139984 10.509780 11.159175 10.518735 38 H 10.049572 10.624843 12.009959 12.843242 12.381172 39 H 8.134055 8.165227 9.447500 10.583514 10.567205 40 H 5.881336 6.107114 7.445922 8.457186 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651455 4.732491 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662842 3.187460 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026032 4.972619 0.000000 35 H 2.829465 7.117589 4.766396 3.474562 0.000000 36 H 7.850883 8.751907 8.539388 5.213391 5.205144 37 H 9.141961 8.403489 9.278392 5.631073 6.814886 38 H 11.035668 9.149346 10.906091 7.019990 8.938921 39 H 9.429204 7.385948 9.487620 5.010158 8.078580 40 H 7.113756 6.459392 7.565854 2.740034 5.624282 41 H 3.368894 5.262460 4.235568 3.170676 4.520368 42 H 3.389605 7.960986 4.837558 6.929719 6.060492 43 H 2.135754 7.984215 4.096515 6.552614 4.572663 44 H 2.806490 5.154002 2.676844 3.641807 2.556951 45 H 4.104420 4.599068 3.786386 2.555046 3.024809 46 H 4.246073 7.405853 6.245118 2.639480 3.062180 47 H 4.424373 8.587220 6.821982 3.870948 2.512267 48 H 3.062521 7.870429 5.725283 3.736997 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763465 4.299950 4.958050 2.472599 0.000000 41 H 8.202799 8.801668 10.082783 7.316147 5.416155 42 H 11.087536 12.242304 13.914783 11.558734 9.475768 43 H 9.723463 11.167142 13.133743 11.532021 9.223410 44 H 6.023865 7.103684 9.055061 8.290319 6.096532 45 H 4.826099 5.525906 7.338648 6.660620 4.587116 46 H 5.803121 6.868279 8.444917 6.372325 4.036987 47 H 5.371095 6.958222 8.858591 7.544117 5.157639 48 H 6.700426 8.105734 9.917370 8.081591 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490517 6.393198 6.056326 4.762127 4.404015 47 H 4.891510 6.870246 5.982050 4.903854 4.822663 48 H 3.550618 5.129052 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724283 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597249398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000003 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 355. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2966 2786. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000049 0.000000624 0.000000200 2 9 0.000000290 0.000001063 0.000000664 3 9 -0.000000343 0.000000501 -0.000000043 4 8 -0.000000185 -0.000000019 -0.000000117 5 7 0.000000755 0.000000016 0.000000258 6 7 0.000000714 -0.000000618 0.000000418 7 7 0.000000696 -0.000000428 0.000000375 8 7 -0.000000262 0.000000056 -0.000000100 9 7 -0.000000476 -0.000002043 -0.000001140 10 6 0.000000800 -0.000000810 0.000000385 11 6 0.000000827 0.000000071 0.000000553 12 6 0.000000409 0.000000093 0.000000408 13 6 0.000000141 0.000000304 0.000000191 14 6 -0.000000113 0.000000590 0.000000133 15 6 -0.000000537 0.000000748 -0.000000121 16 6 -0.000000016 0.000000423 0.000000039 17 6 -0.000000021 0.000000189 0.000000052 18 6 -0.000000156 -0.000000191 -0.000000149 19 6 -0.000000319 -0.000001759 -0.000000887 20 6 -0.000000207 -0.000000522 -0.000000332 21 6 -0.000000068 -0.000000719 -0.000000381 22 6 -0.000000166 -0.000001079 -0.000000558 23 6 -0.000000390 -0.000001289 -0.000000756 24 6 -0.000000478 -0.000001116 -0.000000828 25 6 -0.000000374 -0.000000762 -0.000000549 26 6 0.000000032 0.000000559 0.000000215 27 6 -0.000000165 0.000000440 0.000000062 28 6 -0.000000150 0.000000602 0.000000147 29 6 -0.000000036 0.000000990 0.000000343 30 6 0.000000142 0.000001131 0.000000504 31 6 0.000000205 0.000000887 0.000000498 32 1 0.000000920 -0.000001022 0.000000271 33 1 0.000000887 0.000000198 0.000000761 34 1 -0.000000197 -0.000000052 -0.000000187 35 1 -0.000000025 0.000000893 0.000000326 36 1 -0.000000019 0.000000117 0.000000057 37 1 0.000000042 -0.000000555 -0.000000185 38 1 -0.000000054 -0.000001257 -0.000000534 39 1 -0.000000581 -0.000001314 -0.000000921 40 1 -0.000000489 -0.000000615 -0.000000570 41 1 -0.000000268 0.000000167 -0.000000136 42 1 -0.000000048 0.000001138 0.000000406 43 1 0.000000233 0.000001405 0.000000722 44 1 0.000000606 0.000000439 0.000000566 45 1 0.000000454 0.000000028 0.000000374 46 1 -0.000000702 0.000000549 -0.000000294 47 1 -0.000000686 0.000000976 -0.000000113 48 1 -0.000000571 0.000000973 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000042 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= 3.64D-12 DEPred=-9.59D-12 R=-3.79D-01 Trust test=-3.79D-01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.88468246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.538599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976637 6.695426 2 9 0 -1.994689 10.815155 2.800199 3 9 0 2.387076 9.360043 -0.035988 4 8 0 1.081035 8.426382 4.479691 5 7 0 1.111800 11.204137 5.090487 6 7 0 2.122536 10.931649 5.940623 7 7 0 2.691098 12.623266 4.552736 8 7 0 -0.489726 7.380865 6.490461 9 7 0 3.765531 4.212340 11.970360 10 6 0 3.042674 11.807433 5.578790 11 6 0 1.467790 12.209660 4.271994 12 6 0 -0.110349 10.433936 5.116216 13 6 0 -0.055247 9.193684 4.184282 14 6 0 -1.352902 8.342864 4.379061 15 6 0 -1.366158 7.118963 3.456172 16 6 0 -1.476037 7.894212 5.808498 17 6 0 -2.183962 7.277362 8.050536 18 6 0 -0.864694 7.031788 7.769195 19 6 0 2.980422 4.692409 11.260083 20 6 0 0.122872 6.437169 8.679381 21 6 0 -0.115384 6.360276 10.059255 22 6 0 0.815466 5.786626 10.908686 23 6 0 2.015172 5.282109 10.387267 24 6 0 2.268684 5.360135 9.011575 25 6 0 1.328049 5.933148 8.170867 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185424 9.289385 1.978350 28 6 0 1.299990 9.719849 0.665842 29 6 0 0.336209 10.505666 0.054436 30 6 0 -0.782282 10.869040 0.796881 31 6 0 -0.894950 10.438595 2.108465 32 1 0 4.000105 11.862400 6.079603 33 1 0 0.813050 12.606186 3.508452 34 1 0 0.897913 7.979766 5.329481 35 1 0 -2.211505 8.977338 4.142493 36 1 0 -2.733957 7.070013 8.957332 37 1 0 -1.029269 6.766955 10.479616 38 1 0 0.623745 5.734111 11.974932 39 1 0 3.197065 4.969496 8.608824 40 1 0 1.518899 5.987253 7.104935 41 1 0 1.958329 8.675355 2.423476 42 1 0 0.459789 10.823363 -0.974725 43 1 0 -1.569054 11.481929 0.371087 44 1 0 -0.941552 11.084406 4.839244 45 1 0 -0.251308 10.109642 6.148736 46 1 0 -0.485284 6.498879 3.638163 47 1 0 -2.260632 6.517197 3.635760 48 1 0 -1.365681 7.427309 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916348 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441387 3.879046 5.595334 2.844282 0.000000 6 N 5.931241 5.179515 6.185452 3.081462 1.348543 7 N 7.626789 5.319516 5.638922 4.495718 2.190271 8 N 2.553702 5.260922 7.401870 2.757461 4.375182 9 N 9.342804 12.683421 13.135882 9.004154 10.161701 10 C 7.211647 5.837826 6.159972 4.060487 2.081029 11 C 6.590644 4.012429 5.246343 3.808664 1.344522 12 C 4.083910 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712550 3.806204 5.595033 2.957311 5.049743 16 C 1.734623 4.225017 7.157536 2.930452 4.262398 17 C 1.713046 6.333865 9.519655 4.973066 5.919755 18 C 2.540638 6.346784 8.770158 4.068364 5.337649 19 C 8.183164 11.567601 12.236834 7.970191 9.162874 20 C 3.979676 7.629915 9.467179 4.744728 6.048316 21 C 4.695248 8.721905 10.824734 6.068916 7.046816 22 C 6.069246 9.946388 11.620033 6.954913 7.955418 23 C 6.759228 10.210641 11.198756 6.757109 7.996397 24 C 6.292591 9.301332 9.893012 5.599138 7.132017 25 C 4.977814 7.982397 8.956429 4.461167 6.108914 26 C 5.260877 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670761 29 C 7.835389 3.614981 2.350891 4.945814 5.143075 30 C 6.922488 2.342247 3.607710 4.796000 4.704773 31 C 5.602181 1.352672 4.066159 3.684594 3.674990 32 H 7.998995 6.912942 6.801773 4.784027 3.123134 33 H 6.771950 3.404822 5.057475 4.299521 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240282 35 H 2.843563 2.286117 6.225201 3.355306 4.111166 36 H 2.447719 7.244507 10.599483 6.036818 6.843487 37 H 4.419105 8.734610 11.356649 6.573141 7.301745 38 H 6.765908 10.809669 12.669607 7.977222 8.806530 39 H 7.118194 9.739926 9.729633 5.785964 7.456391 40 H 4.922001 7.361025 7.944950 3.610122 5.607103 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364208 2.554670 4.507669 5.765411 5.434785 44 H 4.146795 2.310692 6.149885 3.359350 2.072127 45 H 3.494269 3.840550 6.765633 2.719230 2.043496 46 H 4.204410 4.648734 5.471390 2.622364 5.176811 47 H 3.462214 4.386494 6.569985 3.940044 5.954572 48 H 4.608840 3.468012 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442330 6.430800 0.000000 9 N 9.176397 11.265844 7.627323 0.000000 10 C 1.320824 1.357194 5.736157 9.952896 0.000000 11 C 2.201439 1.321502 5.663103 11.335854 2.085608 12 C 2.431695 3.599830 3.369528 10.035437 3.470162 13 C 3.293629 4.409104 2.965391 10.001757 4.286426 14 C 4.606403 5.891174 2.475585 10.044272 5.723956 15 C 5.734113 6.925398 3.169170 10.357321 6.776803 16 C 4.710966 6.426967 1.304380 8.888125 5.982041 17 C 6.029218 8.036138 2.305425 7.756020 7.344985 18 C 5.241768 7.365725 1.377540 6.858430 6.547686 19 C 8.243830 10.390896 6.482208 1.162479 9.105193 20 C 5.630258 7.867197 2.461140 5.389747 6.854098 21 C 6.547432 8.799042 3.730687 4.829850 7.727834 22 C 7.270580 9.521331 4.875022 3.508335 8.343762 23 C 7.190373 9.401661 5.085704 2.591206 8.170500 24 C 6.363479 8.533039 4.248316 3.508902 7.345116 25 C 5.530841 7.726996 2.867744 4.831009 6.645753 26 C 4.018066 4.363504 4.421554 11.335318 4.647513 27 C 4.390310 4.473173 5.177617 11.501026 4.770022 28 C 5.474336 5.047074 6.526876 12.814198 5.615337 29 C 6.166006 5.501312 7.202012 13.905232 6.287928 30 C 5.907620 5.408153 6.683547 13.778276 6.194959 31 C 4.902424 4.858702 5.358713 12.559591 5.424182 32 H 2.100209 2.150289 6.357007 9.658129 1.081901 33 H 3.230214 2.148926 6.155776 12.279156 3.145715 34 H 3.253737 5.037950 1.905806 8.155857 4.394677 35 H 5.082963 6.123447 3.320573 10.941009 6.138305 36 H 6.899151 8.925823 3.349426 7.712845 8.199217 37 H 6.919610 9.124989 4.072021 5.633692 8.124361 38 H 8.103928 10.335541 5.833613 3.490935 9.145879 39 H 6.619756 8.676869 4.888209 3.492330 7.480798 40 H 5.115374 7.205862 2.520775 5.645355 6.206892 41 H 4.181883 4.544964 4.920269 10.692403 4.576212 42 H 7.113262 6.226653 8.275347 14.906669 7.112541 43 H 6.704505 6.077642 7.445160 14.691762 6.963775 44 H 3.259602 3.955543 4.080059 10.965160 4.116279 45 H 2.520742 4.186081 2.760406 9.208934 3.749354 46 H 5.634847 6.959452 2.985552 9.629289 6.662828 47 H 6.634150 7.914831 3.468624 10.540046 7.738670 48 H 6.076897 6.932246 4.175801 11.318450 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541636 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206959 4.782685 4.811616 3.912248 4.669270 18 C 6.669428 4.379720 4.263872 3.667461 4.342952 19 C 10.374513 8.959080 8.918729 8.913584 9.256455 20 C 7.386172 5.359542 5.275985 4.929740 5.473935 21 C 8.379388 6.405339 6.522816 6.142207 6.763191 22 C 9.258865 7.483805 7.588399 7.339766 7.878742 23 C 9.256737 7.670929 7.619979 7.537286 7.927642 24 C 8.367859 6.824740 6.587830 6.593386 6.867900 25 C 7.390220 5.626454 5.332679 5.231828 5.558171 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724049 3.582629 2.532698 3.619726 3.661319 28 C 4.385390 4.722796 3.806959 4.766751 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420315 4.634201 31 C 3.660610 3.108406 2.562015 3.123686 3.613628 32 H 3.130601 4.456956 5.211542 6.628247 7.627540 33 H 1.081162 2.855913 3.585506 4.860578 5.904345 34 H 4.397163 2.661771 1.921872 2.470082 3.062072 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125457 5.740511 5.870901 4.948538 5.668866 37 H 8.625134 6.561801 6.816815 6.309120 7.040325 38 H 10.098535 8.346810 8.551252 8.271033 8.857021 39 H 8.615014 7.279932 6.928049 7.069137 7.210619 40 H 6.837143 5.136385 4.614038 4.607226 4.787253 41 H 4.018577 3.823988 2.724626 3.859937 3.813270 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996908 5.073693 4.697673 5.095518 5.347372 44 H 2.718989 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068712 4.220177 2.783012 2.168403 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942207 3.762445 2.451167 2.423812 25 C 4.158059 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749206 10.281018 6.755769 27 C 4.868256 7.229969 6.544739 10.512126 7.359889 28 C 6.122596 8.522756 7.897414 11.846390 8.739474 29 C 6.573672 8.983921 8.545613 12.897766 9.538756 30 C 5.869174 8.214644 7.958923 12.719564 9.088157 31 C 4.527891 6.852967 6.606899 11.479951 7.760433 32 H 6.768171 7.946688 7.060865 8.904263 7.157159 33 H 5.721261 7.616362 7.214060 11.287743 8.079085 34 H 2.423306 4.170787 3.155574 7.093349 3.768571 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489531 1.080632 2.215237 6.603771 2.939255 37 H 4.825936 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066135 4.646251 2.673963 3.406732 39 H 6.183337 5.881614 4.632053 2.674488 3.407301 40 H 3.779799 4.033575 2.685854 4.591070 2.151789 41 H 4.885021 7.125782 6.264781 9.746495 6.893093 42 H 7.638027 10.050815 9.622184 13.915197 10.609146 43 H 6.515044 8.776699 8.662094 13.614902 9.866102 44 H 3.376754 5.133183 5.001423 9.872522 6.121803 45 H 2.554183 3.920945 3.532041 8.118889 4.475626 46 H 2.763856 4.791720 4.182507 8.565519 5.078143 47 H 2.689340 4.480399 4.393032 9.430207 5.579033 48 H 3.434342 5.703699 5.399226 10.233799 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029964 9.070149 9.021934 7.912598 6.702600 27 C 8.693262 9.599849 9.351825 8.128881 7.044994 28 C 10.076022 10.982753 10.710328 9.465555 8.406265 29 C 10.839032 11.845412 11.699226 10.509105 9.368465 30 C 10.323046 11.429450 11.446181 10.350730 9.120976 31 C 8.969698 10.100011 10.178248 9.135221 7.873595 32 H 7.940293 8.389100 8.111484 7.339873 6.831493 33 H 9.098703 10.063293 10.119550 9.214580 8.156762 34 H 5.101008 5.995347 5.840105 4.722213 3.528050 35 H 6.800795 8.069979 8.397424 7.540837 6.166307 36 H 2.928291 4.248913 5.272147 5.287064 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244089 9.036022 8.656750 7.381738 6.399177 42 H 11.916320 12.911649 12.736545 11.525846 10.407206 43 H 11.054641 12.213247 12.312933 11.263331 10.000937 44 H 7.088616 8.245709 8.555082 7.776969 6.541121 45 H 5.419260 6.517944 6.812279 6.091307 4.901682 46 H 6.433231 7.420227 7.299536 6.144480 4.914635 47 H 6.774069 7.930421 8.086458 7.124106 5.812654 48 H 7.825988 8.928257 8.927678 7.816088 6.534621 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616946 5.600278 6.417941 7.181052 7.194800 33 H 3.148162 3.671653 4.080255 4.070600 3.593797 34 H 3.193329 3.609411 4.993905 5.875524 5.631644 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593913 10.024529 9.210570 37 H 8.335432 9.139970 10.509767 11.159161 10.518720 38 H 10.049564 10.624835 12.009951 12.843234 12.381165 39 H 8.134078 8.165251 9.447524 10.583536 10.567226 40 H 5.881360 6.107140 7.445946 8.457207 8.301736 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651462 4.732498 5.438042 5.221053 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187463 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462099 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026045 4.972635 0.000000 35 H 2.829463 7.117590 4.766390 3.474561 0.000000 36 H 7.850877 8.751908 8.539365 5.213389 5.205144 37 H 9.141945 8.403469 9.278356 5.631060 6.814881 38 H 11.035660 9.149352 10.906078 7.019983 8.938919 39 H 9.429225 7.386066 9.487694 5.010181 8.078585 40 H 7.113777 6.459492 7.565922 2.740067 5.624286 41 H 3.368894 5.262449 4.235595 3.170677 4.520368 42 H 3.389605 7.960966 4.837574 6.929719 6.060490 43 H 2.135754 7.984200 4.096515 6.552613 4.572660 44 H 2.806492 5.154002 2.676835 3.641806 2.556947 45 H 4.104422 4.599071 3.786382 2.555045 3.024814 46 H 4.246077 7.405857 6.245134 2.639473 3.062180 47 H 4.424373 8.587223 6.821987 3.870944 2.512267 48 H 3.062524 7.870426 5.725295 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305462 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301638 4.959095 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801655 10.082775 7.316173 5.416184 42 H 11.087533 12.242290 13.914776 11.558756 9.475789 43 H 9.723456 11.167126 13.133735 11.532041 9.223428 44 H 6.023846 7.103653 9.055046 8.290356 6.096568 45 H 4.826085 5.525876 7.338634 6.660661 4.587160 46 H 5.803127 6.868280 8.444912 6.372297 4.036957 47 H 5.371105 6.958233 8.858592 7.544084 5.157604 48 H 6.700432 8.105735 9.917366 8.081571 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986162 4.529482 0.000000 45 H 4.562591 7.194356 6.082833 1.772392 0.000000 46 H 3.490525 6.393204 6.056330 4.762125 4.404013 47 H 4.891515 6.870249 5.982050 4.903850 4.822664 48 H 3.550621 5.129056 4.541986 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9591429399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000001 0.000009 -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 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3112 1482. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000022 0.000000585 0.000000241 2 9 0.000000343 0.000001073 0.000000626 3 9 -0.000000309 0.000000467 -0.000000051 4 8 -0.000000080 0.000000001 -0.000000052 5 7 0.000000573 -0.000000217 0.000000568 6 7 0.000000554 -0.000000432 0.000000082 7 7 0.000001155 -0.000000354 0.000000557 8 7 -0.000000125 -0.000000035 -0.000000072 9 7 -0.000000464 -0.000002019 -0.000001137 10 6 0.000000850 -0.000000692 0.000000376 11 6 0.000000746 -0.000000262 0.000000570 12 6 0.000000495 0.000000265 0.000000374 13 6 -0.000000021 0.000000374 0.000000148 14 6 -0.000000181 0.000000633 0.000000098 15 6 -0.000000549 0.000000821 -0.000000063 16 6 -0.000000214 0.000000362 0.000000103 17 6 -0.000000043 0.000000114 0.000000003 18 6 -0.000000109 -0.000000042 -0.000000229 19 6 -0.000000221 -0.000001825 -0.000000795 20 6 -0.000000224 -0.000000539 -0.000000393 21 6 -0.000000117 -0.000000722 -0.000000387 22 6 -0.000000315 -0.000001072 -0.000000472 23 6 -0.000000362 -0.000001288 -0.000000827 24 6 -0.000000398 -0.000001117 -0.000000888 25 6 -0.000000466 -0.000000688 -0.000000577 26 6 0.000000001 0.000000553 0.000000250 27 6 -0.000000134 0.000000400 0.000000058 28 6 -0.000000188 0.000000661 0.000000086 29 6 -0.000000023 0.000000970 0.000000382 30 6 0.000000129 0.000001124 0.000000567 31 6 0.000000105 0.000000946 0.000000432 32 1 0.000000900 -0.000001027 0.000000238 33 1 0.000000803 0.000000269 0.000000645 34 1 -0.000000097 -0.000000175 -0.000000139 35 1 -0.000000014 0.000000869 0.000000336 36 1 -0.000000041 0.000000147 0.000000010 37 1 0.000000059 -0.000000608 -0.000000183 38 1 -0.000000064 -0.000001280 -0.000000511 39 1 -0.000000551 -0.000001270 -0.000000914 40 1 -0.000000448 -0.000000575 -0.000000557 41 1 -0.000000251 0.000000123 -0.000000123 42 1 -0.000000052 0.000001140 0.000000407 43 1 0.000000260 0.000001401 0.000000724 44 1 0.000000564 0.000000423 0.000000623 45 1 0.000000471 0.000000014 0.000000304 46 1 -0.000000675 0.000000531 -0.000000283 47 1 -0.000000678 0.000000985 -0.000000110 48 1 -0.000000574 0.000000990 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000054 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= 2.23D-11 DEPred=-9.54D-12 R=-2.34D+00 Trust test=-2.34D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-5.83074773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.256156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976615 6.695420 2 9 0 -1.994687 10.815172 2.800206 3 9 0 2.387057 9.360024 -0.035998 4 8 0 1.081027 8.426377 4.479687 5 7 0 1.111815 11.204122 5.090491 6 7 0 2.122538 10.931631 5.940642 7 7 0 2.691142 12.623218 4.552736 8 7 0 -0.489730 7.380873 6.490462 9 7 0 3.765552 4.212389 11.970366 10 6 0 3.042694 11.807395 5.578806 11 6 0 1.467831 12.209627 4.271986 12 6 0 -0.110344 10.433938 5.116216 13 6 0 -0.055252 9.193685 4.184281 14 6 0 -1.352911 8.342873 4.379063 15 6 0 -1.366179 7.118975 3.456169 16 6 0 -1.476044 7.894214 5.808498 17 6 0 -2.183973 7.277339 8.050528 18 6 0 -0.864700 7.031783 7.769192 19 6 0 2.980437 4.692447 11.260087 20 6 0 0.122870 6.437172 8.679379 21 6 0 -0.115410 6.360228 10.059247 22 6 0 0.815445 5.786590 10.908679 23 6 0 2.015181 5.282135 10.387270 24 6 0 2.268717 5.360210 9.011584 25 6 0 1.328076 5.933211 8.170875 26 6 0 0.069016 9.646632 2.734898 27 6 0 1.185411 9.289377 1.978345 28 6 0 1.299976 9.719839 0.665837 29 6 0 0.336200 10.505666 0.054434 30 6 0 -0.782285 10.869048 0.796883 31 6 0 -0.894953 10.438604 2.108468 32 1 0 4.000120 11.862354 6.079630 33 1 0 0.813106 12.606151 3.508431 34 1 0 0.897906 7.979765 5.329479 35 1 0 -2.211512 8.977353 4.142501 36 1 0 -2.733970 7.069981 8.957321 37 1 0 -1.029320 6.766857 10.479603 38 1 0 0.623705 5.734035 11.974920 39 1 0 3.197121 4.969620 8.608839 40 1 0 1.518946 5.987355 7.104948 41 1 0 1.958312 8.675340 2.423468 42 1 0 0.459779 10.823362 -0.974726 43 1 0 -1.569054 11.481944 0.371092 44 1 0 -0.941539 11.084417 4.839244 45 1 0 -0.251308 10.109644 6.148736 46 1 0 -0.485307 6.498886 3.638153 47 1 0 -2.260655 6.517213 3.635760 48 1 0 -1.365706 7.427325 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916364 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634440 4.241110 4.792580 0.000000 5 N 5.441409 3.879052 5.595340 2.844274 0.000000 6 N 5.931251 5.179522 6.185478 3.081465 1.348543 7 N 7.626814 5.319529 5.638916 4.495696 2.190271 8 N 2.553702 5.260922 7.401866 2.757457 4.375168 9 N 9.342806 12.683412 13.135873 9.004146 10.161660 10 C 7.211662 5.837836 6.159992 4.060478 2.081029 11 C 6.590673 4.012440 5.246326 3.808640 1.344522 12 C 4.083934 3.009982 5.825428 2.419676 1.444825 13 C 4.031227 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002821 5.874923 2.437448 3.842884 15 C 3.712536 3.806203 5.595025 2.957314 5.049742 16 C 1.734623 4.225022 7.157533 2.930452 4.262399 17 C 1.713046 6.333876 9.519653 4.973069 5.919769 18 C 2.540639 6.346789 8.770155 4.068364 5.337646 19 C 8.183166 11.567594 12.236826 7.970183 9.162837 20 C 3.979676 7.629916 9.467175 4.744725 6.048301 21 C 4.695247 8.721920 10.824744 6.068931 7.046838 22 C 6.069245 9.946398 11.620041 6.954923 7.955426 23 C 6.759230 10.210636 11.198749 6.757103 7.996366 24 C 6.292594 9.301314 9.892990 5.599114 7.131949 25 C 4.977817 7.982380 8.956408 4.461141 6.108849 26 C 5.260884 2.372472 3.623992 2.357430 3.010320 27 C 6.418402 3.621675 2.346598 2.648089 3.654740 28 C 7.588178 4.075548 1.343050 4.033167 4.670767 29 C 7.835394 3.614981 2.350891 4.945813 5.143082 30 C 6.922497 2.342247 3.607710 4.796000 4.704780 31 C 5.602191 1.352672 4.066159 3.684594 3.674997 32 H 7.999005 6.912953 6.801803 4.784021 3.123135 33 H 6.771987 3.404834 5.057434 4.299492 2.134907 34 H 4.096824 4.775338 5.736813 0.977314 3.240271 35 H 2.843565 2.286121 6.225201 3.355306 4.111167 36 H 2.447718 7.244519 10.599481 6.036821 6.843504 37 H 4.419103 8.734640 11.356672 6.573169 7.301801 38 H 6.765906 10.809686 12.669623 7.977241 8.806558 39 H 7.118198 9.739896 9.729597 5.785925 7.456292 40 H 4.922006 7.360995 7.944912 3.610069 5.607001 41 H 6.555292 4.510767 2.588742 2.249366 3.771513 42 H 8.869092 4.502731 2.595567 5.990168 6.112037 43 H 7.364219 2.554670 4.507669 5.765411 5.434793 44 H 4.146829 2.310691 6.149883 3.359350 2.072129 45 H 3.494292 3.840546 6.765636 2.719232 2.043494 46 H 4.204397 4.648732 5.471377 2.622366 5.176807 47 H 3.462191 4.386495 6.569978 3.940045 5.954571 48 H 4.608827 3.468009 4.877587 3.358154 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442310 6.430778 0.000000 9 N 9.176343 11.265773 7.627324 0.000000 10 C 1.320824 1.357194 5.736134 9.952823 0.000000 11 C 2.201438 1.321502 5.663086 11.335801 2.085608 12 C 2.431694 3.599831 3.369524 10.035418 3.470162 13 C 3.293634 4.409097 2.965388 10.001749 4.286426 14 C 4.606402 5.891170 2.475586 10.044274 5.723953 15 C 5.734116 6.925388 3.169178 10.357338 6.776801 16 C 4.710961 6.426964 1.304381 8.888126 5.982035 17 C 6.029220 8.036151 2.305425 7.756022 7.344989 18 C 5.241755 7.365715 1.377540 6.858432 6.547671 19 C 8.243779 10.390832 6.482208 1.162479 9.105126 20 C 5.630232 7.867171 2.461140 5.389748 6.854066 21 C 6.547445 8.799059 3.730691 4.829851 7.727845 22 C 7.270580 9.521331 4.875025 3.508336 8.343757 23 C 7.190329 9.401607 5.085705 2.591206 8.170442 24 C 6.363393 8.532939 4.248313 3.508903 7.345011 25 C 5.530759 7.726905 2.867740 4.831009 6.645658 26 C 4.018080 4.363502 4.421552 11.335309 4.647523 27 C 4.390331 4.473166 5.177614 11.501018 4.770036 28 C 5.474360 5.047072 6.526873 12.814190 5.615356 29 C 6.166027 5.501318 7.202009 13.905223 6.287948 30 C 5.907636 5.408164 6.683546 13.778267 6.194977 31 C 4.902437 4.858710 5.358712 12.559582 5.424196 32 H 2.100209 2.150289 6.356981 9.658041 1.081901 33 H 3.230214 2.148926 6.155763 12.279109 3.145715 34 H 3.253730 5.037925 1.905803 8.155850 4.394660 35 H 5.082962 6.123451 3.320572 10.941007 6.138305 36 H 6.899156 8.925842 3.349426 7.712850 8.199225 37 H 6.919661 9.125051 4.072028 5.633691 8.124415 38 H 8.103950 10.335568 5.833618 3.490935 9.145900 39 H 6.619636 8.676725 4.888204 3.492331 7.480650 40 H 5.115251 7.205728 2.520768 5.645355 6.206753 41 H 4.181905 4.544950 4.920264 10.692395 4.576223 42 H 7.113284 6.226661 8.275345 14.906660 7.112563 43 H 6.704519 6.077657 7.445160 14.691753 6.963793 44 H 3.259599 3.955549 4.080060 10.965144 4.116280 45 H 2.520736 4.186082 2.760400 9.208917 3.749350 46 H 5.634850 6.959435 2.985563 9.629312 6.662822 47 H 6.634150 7.914824 3.468632 10.540069 7.738667 48 H 6.076904 6.932240 4.175808 11.318468 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379849 1.552342 0.000000 14 C 4.787467 2.541637 1.563886 0.000000 15 C 5.883189 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965568 2.518999 1.503243 2.479218 17 C 7.206978 4.782703 4.811622 3.912248 4.669262 18 C 6.669425 4.379725 4.263873 3.667462 4.342954 19 C 10.374466 8.959063 8.918721 8.913586 9.256471 20 C 7.386155 5.359539 5.275983 4.929741 5.473943 21 C 8.379410 6.405364 6.522830 6.142212 6.763191 22 C 9.258872 7.483820 7.588408 7.339771 7.878746 23 C 9.256697 7.670915 7.619973 7.537288 7.927656 24 C 8.367779 6.824700 6.587808 6.593384 6.867922 25 C 7.390146 5.626414 5.332656 5.231825 5.558192 26 C 3.299738 2.514497 1.523586 2.534747 2.994839 27 C 3.724032 3.582630 2.532698 3.619723 3.661313 28 C 4.385377 4.722797 3.806959 4.766749 4.653905 29 C 4.687410 5.081946 4.350881 5.121834 5.093090 30 C 4.351610 4.392887 3.848361 4.420316 4.634197 31 C 3.660612 3.108405 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211543 6.628244 7.627539 33 H 1.081162 2.855914 3.585491 4.860574 5.904330 34 H 4.397140 2.661769 1.921872 2.470084 3.062079 35 H 4.899177 2.735812 2.167487 1.093491 2.153882 36 H 8.125482 5.740532 5.870907 4.948537 5.668856 37 H 8.625197 6.561853 6.816845 6.309130 7.040318 38 H 10.098566 8.346840 8.551270 8.271039 8.857021 39 H 8.614897 7.279871 6.928014 7.069132 7.210648 40 H 6.837029 5.136316 4.613995 4.607220 4.787285 41 H 4.018554 3.823990 2.724626 3.859934 3.813264 42 H 5.519591 6.129949 5.434746 6.172660 6.057180 43 H 4.996915 5.073692 4.697673 5.095520 5.347369 44 H 2.718997 1.091202 2.188458 2.810171 4.221131 45 H 3.299631 1.091391 2.176350 2.732535 4.175758 46 H 6.068695 4.220178 2.783010 2.168403 1.092503 47 H 6.834469 4.707050 3.511151 2.170146 1.092913 48 H 5.862971 4.236863 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430719 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735074 6.607122 5.695957 0.000000 20 C 3.594643 2.534335 1.468774 4.227270 0.000000 21 C 4.719460 3.025722 2.501354 3.715883 1.402402 22 C 5.975353 4.403165 3.772237 2.451087 2.423365 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942212 3.762446 2.451167 2.423813 25 C 4.158058 3.762399 2.485252 3.716588 1.401812 26 C 3.860725 6.240628 5.749206 10.281010 6.755767 27 C 4.868254 7.229969 6.544738 10.512118 7.359886 28 C 6.122595 8.522757 7.897412 11.846382 8.739471 29 C 6.573672 8.983924 8.545613 12.897758 9.538754 30 C 5.869176 8.214650 7.958925 12.719557 9.088156 31 C 4.527893 6.852975 6.606901 11.479944 7.760432 32 H 6.768163 7.946685 7.060844 8.904182 7.157120 33 H 5.721265 7.616389 7.214063 11.287702 8.079074 34 H 2.423307 4.170790 3.155574 7.093343 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603775 2.939257 37 H 4.825942 2.737557 2.728298 4.581537 2.162646 38 H 6.862950 5.066131 4.646251 2.673963 3.406733 39 H 6.183335 5.881619 4.632053 2.674489 3.407302 40 H 3.779797 4.033583 2.685856 4.591070 2.151789 41 H 4.885017 7.125780 6.264778 9.746487 6.893089 42 H 7.638027 10.050817 9.622184 13.915190 10.609144 43 H 6.515048 8.776706 8.662097 13.614895 9.866102 44 H 3.376766 5.133209 5.001435 9.872508 6.121805 45 H 2.554187 3.920964 3.532047 8.118874 4.475625 46 H 2.763856 4.791713 4.182511 8.565541 5.078154 47 H 2.689338 4.480386 4.393032 9.430228 5.579041 48 H 3.434342 5.703692 5.399228 10.233815 6.521395 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029978 9.070159 9.021928 7.912577 6.702579 27 C 8.693274 9.599857 9.351819 8.128859 7.044971 28 C 10.076034 10.982761 10.710322 9.465533 8.406244 29 C 10.839044 11.845421 11.699220 10.509085 9.368445 30 C 10.323059 11.429459 11.446175 10.350711 9.120957 31 C 8.969712 10.100021 10.178242 9.135202 7.873576 32 H 7.940298 8.389087 8.111414 7.339754 6.831388 33 H 9.098730 10.063305 10.119517 9.214508 8.156697 34 H 5.101021 5.995356 5.840099 4.722191 3.528025 35 H 6.800799 8.069982 8.397423 7.540832 6.166302 36 H 2.928283 4.248910 5.272151 5.287073 4.290799 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084233 41 H 8.244100 9.036030 8.656744 7.381714 6.399152 42 H 11.916332 12.911658 12.736539 11.525826 10.407186 43 H 11.054655 12.213257 12.312928 11.263313 10.000920 44 H 7.088645 8.245727 8.555073 7.776935 6.541089 45 H 5.419288 6.517961 6.812267 6.091268 4.901641 46 H 6.433234 7.420234 7.299555 6.144509 4.914663 47 H 6.774061 7.930420 8.086475 7.124139 5.812686 48 H 7.825990 8.928262 8.927693 7.816109 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616960 5.600298 6.417967 7.181079 7.194822 33 H 3.148139 3.671617 4.080218 4.070574 3.593785 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100532 36 H 7.294820 8.306224 9.593913 10.024533 9.210577 37 H 8.335460 9.139996 10.509792 11.159188 10.518748 38 H 10.049582 10.624852 12.009969 12.843251 12.381182 39 H 8.134044 8.165215 9.447488 10.583502 10.567194 40 H 5.881322 6.107099 7.445908 8.457173 8.301703 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051225 45 H 3.459953 4.486553 5.711446 6.135349 5.431478 46 H 3.321362 3.651452 4.732488 5.438032 5.221047 47 H 4.004020 4.723059 5.635189 5.956282 5.402154 48 H 2.662841 3.187459 3.923777 4.232155 3.844605 31 32 33 34 35 31 C 0.000000 32 H 6.462115 0.000000 33 H 3.094450 4.161893 0.000000 34 H 4.431156 5.026028 4.972611 0.000000 35 H 2.829466 7.117589 4.766397 3.474561 0.000000 36 H 7.850885 8.751909 8.539399 5.213392 5.205143 37 H 9.141974 8.403518 9.278423 5.631085 6.814890 38 H 11.035678 9.149367 10.906113 7.019998 8.938924 39 H 9.429193 7.385898 9.487587 5.010146 8.078577 40 H 7.113744 6.459344 7.565819 2.740015 5.624278 41 H 3.368894 5.262467 4.235555 3.170676 4.520367 42 H 3.389605 7.960996 4.837549 6.929719 6.060492 43 H 2.135754 7.984223 4.096513 6.552614 4.572664 44 H 2.806490 5.154002 2.676848 3.641807 2.556952 45 H 4.104419 4.599066 3.786389 2.555046 3.024807 46 H 4.246072 7.405853 6.245110 2.639481 3.062180 47 H 4.424373 8.587220 6.821979 3.870949 2.512267 48 H 3.062520 7.870431 5.725276 3.736999 2.475289 36 37 38 39 40 36 H 0.000000 37 H 2.305441 0.000000 38 H 4.707933 2.456661 0.000000 39 H 6.301650 4.959094 4.305496 0.000000 40 H 4.763471 4.299951 4.958049 2.472598 0.000000 41 H 8.202799 8.801679 10.082792 7.316135 5.416139 42 H 11.087536 12.242316 13.914793 11.558723 9.475755 43 H 9.723465 11.167155 13.133753 11.532011 9.223398 44 H 6.023875 7.103709 9.055079 8.290302 6.096512 45 H 4.826107 5.525933 7.338666 6.660602 4.587092 46 H 5.803118 6.868274 8.444915 6.372335 4.036999 47 H 5.371088 6.958211 8.858583 7.544129 5.157655 48 H 6.700423 8.105732 9.917368 8.081598 5.697162 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986158 4.529479 0.000000 45 H 4.562595 7.194355 6.082830 1.772391 0.000000 46 H 3.490514 6.393194 6.056324 4.762128 4.404015 47 H 4.891508 6.870245 5.982050 4.903855 4.822663 48 H 3.550617 5.129050 4.541981 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724283 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597362815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000013 -0.000013 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2815 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2249 200. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000616 0.000000197 2 9 0.000000276 0.000001067 0.000000668 3 9 -0.000000355 0.000000510 -0.000000042 4 8 -0.000000173 -0.000000015 -0.000000163 5 7 0.000000665 -0.000000062 0.000000195 6 7 0.000000797 -0.000000617 0.000000505 7 7 0.000000671 -0.000000523 0.000000452 8 7 -0.000000310 0.000000087 -0.000000200 9 7 -0.000000483 -0.000002032 -0.000001148 10 6 0.000000814 -0.000000731 0.000000284 11 6 0.000000935 0.000000203 0.000000598 12 6 0.000000383 0.000000034 0.000000408 13 6 0.000000131 0.000000291 0.000000176 14 6 -0.000000111 0.000000623 0.000000177 15 6 -0.000000533 0.000000747 -0.000000111 16 6 0.000000039 0.000000398 -0.000000008 17 6 -0.000000077 0.000000200 0.000000047 18 6 -0.000000187 -0.000000202 -0.000000059 19 6 -0.000000402 -0.000001717 -0.000000962 20 6 -0.000000193 -0.000000529 -0.000000283 21 6 -0.000000063 -0.000000725 -0.000000378 22 6 -0.000000047 -0.000001126 -0.000000605 23 6 -0.000000405 -0.000001285 -0.000000741 24 6 -0.000000497 -0.000001137 -0.000000728 25 6 -0.000000329 -0.000000790 -0.000000531 26 6 0.000000033 0.000000576 0.000000208 27 6 -0.000000161 0.000000442 0.000000046 28 6 -0.000000129 0.000000579 0.000000176 29 6 -0.000000035 0.000001006 0.000000332 30 6 0.000000139 0.000001132 0.000000491 31 6 0.000000211 0.000000877 0.000000510 32 1 0.000000879 -0.000001032 0.000000251 33 1 0.000000859 0.000000194 0.000000745 34 1 -0.000000208 -0.000000059 -0.000000149 35 1 -0.000000017 0.000000891 0.000000321 36 1 0.000000005 0.000000115 0.000000062 37 1 0.000000042 -0.000000531 -0.000000185 38 1 -0.000000046 -0.000001244 -0.000000543 39 1 -0.000000599 -0.000001318 -0.000000915 40 1 -0.000000501 -0.000000618 -0.000000600 41 1 -0.000000264 0.000000173 -0.000000140 42 1 -0.000000045 0.000001136 0.000000405 43 1 0.000000229 0.000001404 0.000000726 44 1 0.000000597 0.000000453 0.000000536 45 1 0.000000456 0.000000036 0.000000404 46 1 -0.000000700 0.000000545 -0.000000296 47 1 -0.000000689 0.000000978 -0.000000112 48 1 -0.000000570 0.000000977 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000058 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -3.27D-11 DEPred=-2.26D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-6.55903755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971149D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 0.00000 0.00000 0.00000 0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D9 3.11118 0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13408 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D121 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.578694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976635 6.695425 2 9 0 -1.994689 10.815155 2.800200 3 9 0 2.387077 9.360045 -0.035988 4 8 0 1.081035 8.426380 4.479691 5 7 0 1.111800 11.204136 5.090487 6 7 0 2.122537 10.931647 5.940621 7 7 0 2.691095 12.623268 4.552736 8 7 0 -0.489726 7.380864 6.490460 9 7 0 3.765531 4.212341 11.970361 10 6 0 3.042674 11.807433 5.578788 11 6 0 1.467788 12.209662 4.271995 12 6 0 -0.110349 10.433935 5.116216 13 6 0 -0.055246 9.193683 4.184282 14 6 0 -1.352901 8.342863 4.379061 15 6 0 -1.366157 7.118962 3.456171 16 6 0 -1.476037 7.894211 5.808497 17 6 0 -2.183962 7.277360 8.050535 18 6 0 -0.864695 7.031787 7.769194 19 6 0 2.980421 4.692409 11.260084 20 6 0 0.122872 6.437168 8.679381 21 6 0 -0.115382 6.360280 10.059256 22 6 0 0.815467 5.786631 10.908687 23 6 0 2.015171 5.282109 10.387268 24 6 0 2.268682 5.360131 9.011574 25 6 0 1.328048 5.933144 8.170867 26 6 0 0.069024 9.646631 2.734899 27 6 0 1.185424 9.289386 1.978350 28 6 0 1.299990 9.719850 0.665842 29 6 0 0.336209 10.505668 0.054436 30 6 0 -0.782281 10.869041 0.796882 31 6 0 -0.894949 10.438596 2.108466 32 1 0 4.000106 11.862400 6.079600 33 1 0 0.813046 12.606188 3.508456 34 1 0 0.897913 7.979765 5.329481 35 1 0 -2.211505 8.977337 4.142492 36 1 0 -2.733957 7.070011 8.957331 37 1 0 -1.029266 6.766962 10.479617 38 1 0 0.623748 5.734119 11.974934 39 1 0 3.197061 4.969489 8.608823 40 1 0 1.518896 5.987246 7.104934 41 1 0 1.958330 8.675356 2.423476 42 1 0 0.459790 10.823365 -0.974724 43 1 0 -1.569054 11.481930 0.371088 44 1 0 -0.941552 11.084405 4.839245 45 1 0 -0.251307 10.109640 6.148737 46 1 0 -0.485284 6.498878 3.638162 47 1 0 -2.260632 6.517197 3.635759 48 1 0 -1.365680 7.427308 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916348 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441387 3.879046 5.595334 2.844283 0.000000 6 N 5.931242 5.179514 6.185449 3.081462 1.348543 7 N 7.626789 5.319514 5.638922 4.495720 2.190271 8 N 2.553702 5.260921 7.401870 2.757461 4.375182 9 N 9.342804 12.683420 13.135883 9.004154 10.161700 10 C 7.211648 5.837824 6.159970 4.060488 2.081029 11 C 6.590644 4.012428 5.246345 3.808666 1.344522 12 C 4.083910 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002818 5.874926 2.437447 3.842884 15 C 3.712550 3.806205 5.595033 2.957311 5.049743 16 C 1.734623 4.225017 7.157536 2.930452 4.262399 17 C 1.713046 6.333864 9.519656 4.973066 5.919755 18 C 2.540638 6.346784 8.770158 4.068364 5.337649 19 C 8.183164 11.567600 12.236835 7.970191 9.162874 20 C 3.979676 7.629915 9.467180 4.744728 6.048315 21 C 4.695248 8.721903 10.824733 6.068915 7.046813 22 C 6.069246 9.946386 11.620033 6.954912 7.955415 23 C 6.759228 10.210640 11.198756 6.757109 7.996397 24 C 6.292591 9.301333 9.893014 5.599140 7.132019 25 C 4.977814 7.982398 8.956432 4.461169 6.108916 26 C 5.260877 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670761 29 C 7.835389 3.614981 2.350891 4.945814 5.143074 30 C 6.922488 2.342247 3.607710 4.796000 4.704772 31 C 5.602181 1.352672 4.066159 3.684594 3.674990 32 H 7.998997 6.912941 6.801769 4.784027 3.123134 33 H 6.771948 3.404821 5.057480 4.299524 2.134907 34 H 4.096821 4.775337 5.736815 0.977314 3.240283 35 H 2.843563 2.286117 6.225200 3.355306 4.111165 36 H 2.447720 7.244507 10.599483 6.036818 6.843487 37 H 4.419106 8.734606 11.356647 6.573139 7.301739 38 H 6.765909 10.809666 12.669606 7.977221 8.806525 39 H 7.118194 9.739928 9.729637 5.785966 7.456395 40 H 4.922000 7.361027 7.944954 3.610125 5.607109 41 H 6.555294 4.510767 2.588742 2.249368 3.771511 42 H 8.869087 4.502731 2.595567 5.990168 6.112028 43 H 7.364208 2.554670 4.507669 5.765411 5.434784 44 H 4.146794 2.310692 6.149885 3.359350 2.072127 45 H 3.494269 3.840551 6.765633 2.719230 2.043496 46 H 4.204410 4.648735 5.471391 2.622364 5.176812 47 H 3.462214 4.386494 6.569986 3.940044 5.954572 48 H 4.608840 3.468013 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260767 0.000000 8 N 4.442331 6.430801 0.000000 9 N 9.176397 11.265845 7.627323 0.000000 10 C 1.320824 1.357194 5.736158 9.952897 0.000000 11 C 2.201439 1.321502 5.663103 11.335855 2.085608 12 C 2.431695 3.599830 3.369528 10.035436 3.470162 13 C 3.293629 4.409105 2.965391 10.001757 4.286426 14 C 4.606403 5.891174 2.475585 10.044272 5.723956 15 C 5.734113 6.925398 3.169170 10.357322 6.776803 16 C 4.710967 6.426968 1.304380 8.888125 5.982042 17 C 6.029220 8.036138 2.305425 7.756020 7.344986 18 C 5.241769 7.365725 1.377540 6.858430 6.547687 19 C 8.243830 10.390898 6.482208 1.162479 9.105195 20 C 5.630258 7.867198 2.461140 5.389747 6.854099 21 C 6.547429 8.799039 3.730687 4.829850 7.727832 22 C 7.270578 9.521329 4.875021 3.508336 8.343760 23 C 7.190373 9.401662 5.085704 2.591206 8.170501 24 C 6.363482 8.533044 4.248316 3.508902 7.345121 25 C 5.530845 7.727000 2.867744 4.831009 6.645758 26 C 4.018064 4.363503 4.421554 11.335318 4.647512 27 C 4.390307 4.473174 5.177618 11.501027 4.770020 28 C 5.474334 5.047074 6.526876 12.814199 5.615335 29 C 6.166004 5.501311 7.202012 13.905232 6.287925 30 C 5.907618 5.408151 6.683547 13.778276 6.194957 31 C 4.902422 4.858700 5.358713 12.559590 5.424180 32 H 2.100209 2.150289 6.357009 9.658131 1.081901 33 H 3.230214 2.148926 6.155776 12.279156 3.145715 34 H 3.253737 5.037951 1.905806 8.155857 4.394678 35 H 5.082964 6.123447 3.320573 10.941009 6.138305 36 H 6.899153 8.925823 3.349426 7.712845 8.199219 37 H 6.919606 9.124983 4.072020 5.633692 8.124356 38 H 8.103924 10.335537 5.833613 3.490935 9.145875 39 H 6.619761 8.676877 4.888209 3.492330 7.480805 40 H 5.115380 7.205870 2.520776 5.645355 6.206900 41 H 4.181881 4.544965 4.920269 10.692404 4.576211 42 H 7.113259 6.226652 8.275347 14.906669 7.112538 43 H 6.704503 6.077640 7.445160 14.691761 6.963772 44 H 3.259602 3.955542 4.080058 10.965159 4.116279 45 H 2.520743 4.186082 2.760405 9.208932 3.749354 46 H 5.634847 6.959453 2.985553 9.629290 6.662828 47 H 6.634150 7.914832 3.468624 10.540048 7.738671 48 H 6.076896 6.932247 4.175801 11.318451 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379860 1.552341 0.000000 14 C 4.787471 2.541636 1.563887 0.000000 15 C 5.883200 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206958 4.782684 4.811615 3.912248 4.669270 18 C 6.669428 4.379719 4.263871 3.667461 4.342952 19 C 10.374514 8.959078 8.918729 8.913584 9.256455 20 C 7.386172 5.359541 5.275985 4.929740 5.473936 21 C 8.379384 6.405336 6.522814 6.142207 6.763192 22 C 9.258862 7.483801 7.588397 7.339766 7.878743 23 C 9.256737 7.670927 7.619979 7.537286 7.927643 24 C 8.367862 6.824741 6.587831 6.593386 6.867900 25 C 7.390224 5.626455 5.332680 5.231828 5.558171 26 C 3.299748 2.514497 1.523586 2.534748 2.994843 27 C 3.724051 3.582629 2.532698 3.619726 3.661320 28 C 4.385392 4.722796 3.806959 4.766751 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093096 30 C 4.351608 4.392888 3.848361 4.420315 4.634201 31 C 3.660610 3.108406 2.562015 3.123686 3.613629 32 H 3.130601 4.456956 5.211541 6.628247 7.627540 33 H 1.081162 2.855912 3.585507 4.860578 5.904347 34 H 4.397165 2.661771 1.921872 2.470082 3.062072 35 H 4.899172 2.735813 2.167488 1.093491 2.153882 36 H 8.125456 5.740511 5.870901 4.948538 5.668866 37 H 8.625127 6.561795 6.816812 6.309119 7.040326 38 H 10.098530 8.346806 8.551250 8.271032 8.857022 39 H 8.615020 7.279934 6.928051 7.069138 7.210619 40 H 6.837150 5.136388 4.614041 4.607227 4.787253 41 H 4.018579 3.823988 2.724626 3.859937 3.813271 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996907 5.073693 4.697673 5.095518 5.347372 44 H 2.718988 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068714 4.220177 2.783012 2.168403 1.092503 47 H 6.834477 4.707049 3.511151 2.170146 1.092913 48 H 5.862982 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715883 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749206 10.281018 6.755769 27 C 4.868256 7.229969 6.544740 10.512126 7.359890 28 C 6.122596 8.522756 7.897414 11.846390 8.739474 29 C 6.573672 8.983921 8.545613 12.897766 9.538756 30 C 5.869174 8.214644 7.958923 12.719564 9.088156 31 C 4.527890 6.852967 6.606899 11.479951 7.760432 32 H 6.768173 7.946690 7.060867 8.904265 7.157160 33 H 5.721261 7.616361 7.214060 11.287743 8.079085 34 H 2.423306 4.170788 3.155574 7.093349 3.768571 35 H 2.118879 4.261864 4.330361 9.796776 5.699573 36 H 3.489531 1.080632 2.215237 6.603770 2.939255 37 H 4.825935 2.737566 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674488 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885021 7.125783 6.264782 9.746496 6.893094 42 H 7.638027 10.050815 9.622184 13.915198 10.609146 43 H 6.515044 8.776698 8.662094 13.614902 9.866101 44 H 3.376753 5.133182 5.001422 9.872520 6.121801 45 H 2.554183 3.920944 3.532040 8.118887 4.475625 46 H 2.763856 4.791720 4.182508 8.565520 5.078144 47 H 2.689340 4.480400 4.393032 9.430208 5.579034 48 H 3.434342 5.703699 5.399226 10.233800 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029963 9.070148 9.021934 7.912600 6.702602 27 C 8.693261 9.599848 9.351826 8.128883 7.044996 28 C 10.076021 10.982752 10.710329 9.465557 8.406267 29 C 10.839030 11.845411 11.699226 10.509107 9.368466 30 C 10.323044 11.429449 11.446181 10.350732 9.120977 31 C 8.969696 10.100010 10.178247 9.135222 7.873596 32 H 7.940291 8.389099 8.111485 7.339878 6.831499 33 H 9.098699 10.063289 10.119550 9.214583 8.156765 34 H 5.101007 5.995346 5.840105 4.722214 3.528052 35 H 6.800794 8.069979 8.397424 7.540837 6.166307 36 H 2.928291 4.248914 5.272147 5.287063 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036021 8.656751 7.381740 6.399179 42 H 11.916319 12.911648 12.736545 11.525848 10.407207 43 H 11.054639 12.213245 12.312932 11.263332 10.000938 44 H 7.088612 8.245705 8.555080 7.776969 6.541122 45 H 5.419256 6.517940 6.812277 6.091307 4.901682 46 H 6.433232 7.420228 7.299536 6.144480 4.914635 47 H 6.774071 7.930422 8.086459 7.124106 5.812654 48 H 7.825988 8.928257 8.927679 7.816089 6.534621 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616945 5.600276 6.417937 7.181049 7.194797 33 H 3.148165 3.671657 4.080259 4.070603 3.593798 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100528 36 H 7.294815 8.306224 9.593913 10.024529 9.210570 37 H 8.335429 9.139968 10.509764 11.159159 10.518717 38 H 10.049562 10.624833 12.009950 12.843232 12.381162 39 H 8.134080 8.165254 9.447527 10.583539 10.567228 40 H 5.881363 6.107143 7.445949 8.457210 8.301739 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651462 4.732499 5.438042 5.221054 47 H 4.004023 4.723065 5.635195 5.956287 5.402156 48 H 2.662844 3.187463 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462097 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026045 4.972637 0.000000 35 H 2.829463 7.117590 4.766390 3.474561 0.000000 36 H 7.850877 8.751910 8.539363 5.213390 5.205144 37 H 9.141942 8.403464 9.278349 5.631057 6.814880 38 H 11.035657 9.149348 10.906072 7.019981 8.938918 39 H 9.429228 7.386074 9.487700 5.010183 8.078586 40 H 7.113780 6.459501 7.565929 2.740071 5.624287 41 H 3.368894 5.262447 4.235599 3.170678 4.520368 42 H 3.389605 7.960962 4.837577 6.929719 6.060489 43 H 2.135754 7.984197 4.096515 6.552613 4.572660 44 H 2.806492 5.154002 2.676834 3.641806 2.556947 45 H 4.104422 4.599072 3.786381 2.555045 3.024814 46 H 4.246077 7.405857 6.245136 2.639473 3.062180 47 H 4.424374 8.587223 6.821988 3.870944 2.512267 48 H 3.062525 7.870425 5.725297 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305464 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763456 4.299950 4.958050 2.472600 0.000000 41 H 8.202802 8.801653 10.082774 7.316176 5.416188 42 H 11.087533 12.242287 13.914774 11.558759 9.475792 43 H 9.723456 11.167123 13.133733 11.532043 9.223431 44 H 6.023844 7.103646 9.055041 8.290358 6.096571 45 H 4.826085 5.525869 7.338629 6.660663 4.587163 46 H 5.803127 6.868281 8.444914 6.372297 4.036956 47 H 5.371106 6.958235 8.858595 7.544083 5.157602 48 H 6.700433 8.105736 9.917367 8.081571 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986162 4.529482 0.000000 45 H 4.562591 7.194356 6.082833 1.772392 0.000000 46 H 3.490525 6.393205 6.056330 4.762125 4.404013 47 H 4.891515 6.870249 5.982050 4.903849 4.822665 48 H 3.550621 5.129056 4.541986 4.412030 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9591209031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000017 0.000013 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1981 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2243. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000000581 0.000000258 2 9 0.000000346 0.000001066 0.000000620 3 9 -0.000000294 0.000000463 -0.000000052 4 8 -0.000000037 -0.000000008 -0.000000028 5 7 0.000000501 -0.000000238 0.000000615 6 7 0.000000564 -0.000000485 0.000000065 7 7 0.000001229 -0.000000417 0.000000703 8 7 -0.000000038 -0.000000030 -0.000000141 9 7 -0.000000409 -0.000002054 -0.000001087 10 6 0.000000877 -0.000000535 0.000000269 11 6 0.000000767 -0.000000273 0.000000501 12 6 0.000000474 0.000000300 0.000000376 13 6 -0.000000078 0.000000344 0.000000130 14 6 -0.000000201 0.000000626 0.000000109 15 6 -0.000000568 0.000000843 -0.000000069 16 6 -0.000000296 0.000000387 0.000000112 17 6 -0.000000101 0.000000139 -0.000000018 18 6 -0.000000149 -0.000000045 -0.000000188 19 6 -0.000000429 -0.000001695 -0.000000981 20 6 -0.000000203 -0.000000549 -0.000000413 21 6 -0.000000135 -0.000000716 -0.000000307 22 6 -0.000000238 -0.000001110 -0.000000485 23 6 -0.000000253 -0.000001359 -0.000000756 24 6 -0.000000381 -0.000001139 -0.000000765 25 6 -0.000000427 -0.000000696 -0.000000616 26 6 -0.000000004 0.000000559 0.000000250 27 6 -0.000000133 0.000000402 0.000000064 28 6 -0.000000204 0.000000682 0.000000080 29 6 -0.000000025 0.000000958 0.000000390 30 6 0.000000132 0.000001122 0.000000570 31 6 0.000000108 0.000000953 0.000000434 32 1 0.000000880 -0.000001044 0.000000244 33 1 0.000000776 0.000000276 0.000000631 34 1 -0.000000093 -0.000000179 -0.000000148 35 1 -0.000000004 0.000000857 0.000000340 36 1 -0.000000042 0.000000155 0.000000003 37 1 0.000000062 -0.000000600 -0.000000188 38 1 -0.000000079 -0.000001260 -0.000000530 39 1 -0.000000579 -0.000001271 -0.000000935 40 1 -0.000000455 -0.000000580 -0.000000563 41 1 -0.000000245 0.000000118 -0.000000119 42 1 -0.000000056 0.000001140 0.000000407 43 1 0.000000261 0.000001398 0.000000720 44 1 0.000000566 0.000000419 0.000000638 45 1 0.000000476 0.000000004 0.000000300 46 1 -0.000000663 0.000000521 -0.000000280 47 1 -0.000000666 0.000000989 -0.000000113 48 1 -0.000000572 0.000000983 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000599 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 0.000000049 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= -6.37D-12 DEPred=-2.58D-11 R= 2.47D-01 Trust test= 2.47D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.73012541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 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 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.338398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976622 6.695422 2 9 0 -1.994688 10.815166 2.800203 3 9 0 2.387064 9.360031 -0.035994 4 8 0 1.081029 8.426379 4.479689 5 7 0 1.111810 11.204126 5.090491 6 7 0 2.122536 10.931636 5.940638 7 7 0 2.691129 12.623232 4.552737 8 7 0 -0.489729 7.380870 6.490461 9 7 0 3.765547 4.212375 11.970363 10 6 0 3.042687 11.807406 5.578803 11 6 0 1.467820 12.209636 4.271988 12 6 0 -0.110347 10.433938 5.116216 13 6 0 -0.055251 9.193685 4.184281 14 6 0 -1.352909 8.342870 4.379063 15 6 0 -1.366173 7.118971 3.456169 16 6 0 -1.476043 7.894213 5.808498 17 6 0 -2.183969 7.277347 8.050531 18 6 0 -0.864699 7.031785 7.769192 19 6 0 2.980433 4.692436 11.260085 20 6 0 0.122871 6.437171 8.679379 21 6 0 -0.115401 6.360244 10.059249 22 6 0 0.815452 5.786602 10.908681 23 6 0 2.015179 5.282127 10.387268 24 6 0 2.268707 5.360187 9.011580 25 6 0 1.328068 5.933192 8.170872 26 6 0 0.069018 9.646631 2.734898 27 6 0 1.185415 9.289379 1.978347 28 6 0 1.299981 9.719842 0.665839 29 6 0 0.336203 10.505666 0.054435 30 6 0 -0.782284 10.869045 0.796882 31 6 0 -0.894952 10.438601 2.108466 32 1 0 4.000114 11.862368 6.079625 33 1 0 0.813091 12.606161 3.508437 34 1 0 0.897907 7.979765 5.329480 35 1 0 -2.211511 8.977348 4.142498 36 1 0 -2.733965 7.069992 8.957325 37 1 0 -1.029303 6.766888 10.479607 38 1 0 0.623719 5.734059 11.974924 39 1 0 3.197103 4.969581 8.608833 40 1 0 1.518931 5.987323 7.104943 41 1 0 1.958318 8.675345 2.423471 42 1 0 0.459783 10.823362 -0.974726 43 1 0 -1.569054 11.481939 0.371090 44 1 0 -0.941544 11.084414 4.839243 45 1 0 -0.251310 10.109643 6.148736 46 1 0 -0.485301 6.498884 3.638156 47 1 0 -2.260649 6.517208 3.635759 48 1 0 -1.365699 7.427320 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916360 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634438 4.241110 4.792580 0.000000 5 N 5.441401 3.879051 5.595337 2.844276 0.000000 6 N 5.931246 5.179521 6.185470 3.081465 1.348543 7 N 7.626805 5.319527 5.638917 4.495702 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375172 9 N 9.342806 12.683415 13.135873 9.004147 10.161671 10 C 7.211655 5.837834 6.159986 4.060481 2.081029 11 C 6.590664 4.012438 5.246329 3.808646 1.344522 12 C 4.083926 3.009983 5.825427 2.419677 1.444825 13 C 4.031224 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874924 2.437448 3.842884 15 C 3.712540 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225021 7.157534 2.930452 4.262399 17 C 1.713046 6.333873 9.519654 4.973068 5.919763 18 C 2.540639 6.346788 8.770155 4.068364 5.337646 19 C 8.183166 11.567596 12.236826 7.970185 9.162847 20 C 3.979676 7.629916 9.467175 4.744725 6.048304 21 C 4.695247 8.721916 10.824739 6.068925 7.046830 22 C 6.069245 9.946395 11.620037 6.954919 7.955422 23 C 6.759229 10.210638 11.198749 6.757104 7.996374 24 C 6.292593 9.301320 9.892995 5.599121 7.131969 25 C 4.977816 7.982385 8.956413 4.461148 6.108868 26 C 5.260882 2.372472 3.623992 2.357430 3.010319 27 C 6.418402 3.621675 2.346598 2.648089 3.654738 28 C 7.588178 4.075548 1.343050 4.033167 4.670765 29 C 7.835393 3.614981 2.350891 4.945813 5.143080 30 C 6.922494 2.342247 3.607710 4.796000 4.704779 31 C 5.602188 1.352672 4.066159 3.684594 3.674995 32 H 7.999000 6.912951 6.801795 4.784023 3.123135 33 H 6.771976 3.404832 5.057444 4.299500 2.134907 34 H 4.096823 4.775338 5.736813 0.977314 3.240274 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244516 10.599481 6.036819 6.843497 37 H 4.419104 8.734631 11.356664 6.573160 7.301782 38 H 6.765907 10.809681 12.669617 7.977234 8.806548 39 H 7.118197 9.739905 9.729606 5.785936 7.456322 40 H 4.922004 7.361004 7.944922 3.610085 5.607032 41 H 6.555292 4.510767 2.588742 2.249366 3.771512 42 H 8.869091 4.502731 2.595567 5.990168 6.112035 43 H 7.364216 2.554670 4.507669 5.765411 5.434791 44 H 4.146819 2.310691 6.149883 3.359350 2.072128 45 H 3.494284 3.840547 6.765635 2.719232 2.043495 46 H 4.204401 4.648732 5.471382 2.622366 5.176808 47 H 3.462199 4.386494 6.569981 3.940045 5.954571 48 H 4.608831 3.468009 4.877589 3.358153 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442316 6.430784 0.000000 9 N 9.176357 11.265791 7.627323 0.000000 10 C 1.320824 1.357194 5.736140 9.952842 0.000000 11 C 2.201438 1.321502 5.663091 11.335815 2.085608 12 C 2.431695 3.599831 3.369525 10.035424 3.470162 13 C 3.293633 4.409099 2.965389 10.001750 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734116 6.925391 3.169175 10.357333 6.776802 16 C 4.710962 6.426965 1.304380 8.888125 5.982036 17 C 6.029218 8.036146 2.305425 7.756022 7.344986 18 C 5.241757 7.365716 1.377540 6.858431 6.547674 19 C 8.243793 10.390849 6.482208 1.162479 9.105144 20 C 5.630238 7.867177 2.461140 5.389748 6.854074 21 C 6.547438 8.799052 3.730690 4.829850 7.727839 22 C 7.270577 9.521328 4.875024 3.508336 8.343755 23 C 7.190340 9.401621 5.085705 2.591206 8.170457 24 C 6.363418 8.532968 4.248314 3.508903 7.345042 25 C 5.530783 7.726931 2.867741 4.831009 6.645685 26 C 4.018077 4.363503 4.421552 11.335311 4.647521 27 C 4.390325 4.473168 5.177614 11.501019 4.770032 28 C 5.474353 5.047073 6.526873 12.814190 5.615351 29 C 6.166022 5.501317 7.202010 13.905224 6.287943 30 C 5.907632 5.408162 6.683546 13.778269 6.194973 31 C 4.902434 4.858709 5.358713 12.559584 5.424193 32 H 2.100209 2.150289 6.356988 9.658064 1.081901 33 H 3.230214 2.148926 6.155767 12.279122 3.145715 34 H 3.253732 5.037932 1.905804 8.155852 4.394665 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899152 8.925834 3.349426 7.712849 8.199220 37 H 6.919642 9.125030 4.072026 5.633691 8.124395 38 H 8.103941 10.335557 5.833616 3.490935 9.145890 39 H 6.619672 8.676767 4.888205 3.492330 7.480694 40 H 5.115289 7.205768 2.520770 5.645355 6.206795 41 H 4.181899 4.544953 4.920265 10.692395 4.576219 42 H 7.113278 6.226659 8.275345 14.906661 7.112558 43 H 6.704516 6.077654 7.445160 14.691755 6.963789 44 H 3.259600 3.955547 4.080061 10.965149 4.116280 45 H 2.520738 4.186082 2.760402 9.208923 3.749351 46 H 5.634849 6.959440 2.985560 9.629304 6.662824 47 H 6.634150 7.914826 3.468630 10.540062 7.738668 48 H 6.076902 6.932242 4.175806 11.318462 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965566 2.518999 1.503243 2.479218 17 C 7.206971 4.782696 4.811619 3.912248 4.669265 18 C 6.669425 4.379724 4.263872 3.667462 4.342954 19 C 10.374478 8.959068 8.918723 8.913585 9.256466 20 C 7.386159 5.359540 5.275984 4.929740 5.473941 21 C 8.379402 6.405356 6.522826 6.142211 6.763192 22 C 9.258868 7.483815 7.588405 7.339769 7.878745 23 C 9.256707 7.670919 7.619974 7.537287 7.927652 24 C 8.367802 6.824713 6.587815 6.593385 6.867915 25 C 7.390168 5.626426 5.332662 5.231826 5.558185 26 C 3.299741 2.514497 1.523586 2.534748 2.994840 27 C 3.724036 3.582629 2.532698 3.619724 3.661315 28 C 4.385380 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093091 30 C 4.351610 4.392888 3.848361 4.420316 4.634198 31 C 3.660612 3.108405 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585495 4.860575 5.904335 34 H 4.397147 2.661770 1.921872 2.470083 3.062077 35 H 4.899176 2.735812 2.167488 1.093491 2.153882 36 H 8.125473 5.740524 5.870905 4.948537 5.668859 37 H 8.625176 6.561837 6.816835 6.309127 7.040321 38 H 10.098555 8.346830 8.551264 8.271037 8.857021 39 H 8.614932 7.279890 6.928024 7.069133 7.210639 40 H 6.837063 5.136338 4.614008 4.607222 4.787275 41 H 4.018559 3.823989 2.724626 3.859935 3.813266 42 H 5.519593 6.129948 5.434746 6.172661 6.057182 43 H 4.996914 5.073692 4.697673 5.095519 5.347369 44 H 2.718995 1.091202 2.188458 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732535 4.175758 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834471 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227270 0.000000 21 C 4.719459 3.025723 2.501354 3.715883 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281012 6.755767 27 C 4.868254 7.229969 6.544738 10.512119 7.359886 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573672 8.983923 8.545613 12.897759 9.538754 30 C 5.869175 8.214648 7.958924 12.719558 9.088156 31 C 4.527893 6.852972 6.606901 11.479946 7.760432 32 H 6.768165 7.946683 7.060848 8.904203 7.157129 33 H 5.721264 7.616380 7.214062 11.287713 8.079077 34 H 2.423307 4.170789 3.155574 7.093344 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737559 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881618 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050817 9.622184 13.915190 10.609144 43 H 6.515047 8.776704 8.662096 13.614896 9.866102 44 H 3.376763 5.133201 5.001431 9.872512 6.121805 45 H 2.554186 3.920957 3.532045 8.118879 4.475625 46 H 2.763856 4.791715 4.182510 8.565534 5.078151 47 H 2.689338 4.480391 4.393033 9.430222 5.579039 48 H 3.434342 5.703695 5.399227 10.233810 6.521393 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070155 9.021929 7.912583 6.702585 27 C 8.693270 9.599853 9.351820 8.128865 7.044977 28 C 10.076029 10.982757 10.710322 9.465538 8.406249 29 C 10.839040 11.845417 11.699220 10.509090 9.368450 30 C 10.323055 11.429456 11.446176 10.350716 9.120962 31 C 8.969707 10.100018 10.178244 9.135207 7.873582 32 H 7.940292 8.389087 8.111432 7.339788 6.831418 33 H 9.098721 10.063300 10.119526 9.214529 8.156716 34 H 5.101016 5.995352 5.840100 4.722197 3.528032 35 H 6.800798 8.069981 8.397423 7.540833 6.166303 36 H 2.928286 4.248911 5.272151 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244095 9.036026 8.656744 7.381720 6.399158 42 H 11.916328 12.911654 12.736540 11.525831 10.407191 43 H 11.054651 12.213253 12.312929 11.263318 10.000925 44 H 7.088636 8.245722 8.555076 7.776946 6.541099 45 H 5.419279 6.517956 6.812271 6.091281 4.901654 46 H 6.433233 7.420232 7.299549 6.144500 4.914654 47 H 6.774064 7.930421 8.086470 7.124129 5.812676 48 H 7.825989 8.928261 8.927688 7.816102 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600293 6.417960 7.181072 7.194817 33 H 3.148146 3.671626 4.080228 4.070581 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294818 8.306224 9.593913 10.024532 9.210575 37 H 8.335451 9.139987 10.509783 11.159179 10.518739 38 H 10.049576 10.624846 12.009962 12.843245 12.381176 39 H 8.134053 8.165224 9.447498 10.583511 10.567203 40 H 5.881333 6.107110 7.445919 8.457182 8.301713 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651455 4.732491 5.438035 5.221048 47 H 4.004021 4.723061 5.635191 5.956284 5.402154 48 H 2.662842 3.187460 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094453 4.161893 0.000000 34 H 4.431156 5.026033 4.972618 0.000000 35 H 2.829465 7.117589 4.766396 3.474561 0.000000 36 H 7.850883 8.751905 8.539388 5.213391 5.205143 37 H 9.141965 8.403499 9.278402 5.631076 6.814888 38 H 11.035672 9.149358 10.906101 7.019993 8.938922 39 H 9.429203 7.385948 9.487619 5.010156 8.078579 40 H 7.113754 6.459388 7.565850 2.740030 5.624280 41 H 3.368894 5.262462 4.235564 3.170676 4.520368 42 H 3.389605 7.960988 4.837555 6.929719 6.060492 43 H 2.135754 7.984218 4.096515 6.552614 4.572663 44 H 2.806490 5.154002 2.676845 3.641807 2.556951 45 H 4.104420 4.599068 3.786387 2.555046 3.024809 46 H 4.246073 7.405854 6.245116 2.639479 3.062180 47 H 4.424373 8.587221 6.821981 3.870948 2.512267 48 H 3.062521 7.870430 5.725282 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305448 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301647 4.959094 4.305496 0.000000 40 H 4.763467 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801671 10.082785 7.316145 5.416152 42 H 11.087535 12.242308 13.914787 11.558731 9.475765 43 H 9.723462 11.167146 13.133748 11.532019 9.223407 44 H 6.023866 7.103692 9.055069 8.290319 6.096530 45 H 4.826099 5.525915 7.338656 6.660621 4.587114 46 H 5.803121 6.868276 8.444914 6.372323 4.036986 47 H 5.371095 6.958218 8.858587 7.544115 5.157639 48 H 6.700426 8.105733 9.917368 8.081589 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490517 6.393197 6.056325 4.762128 4.404015 47 H 4.891510 6.870246 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724283 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596148841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000012 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2856 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000061 0.000000626 0.000000188 2 9 0.000000304 0.000001062 0.000000656 3 9 -0.000000346 0.000000501 -0.000000044 4 8 -0.000000192 -0.000000001 -0.000000122 5 7 0.000000804 0.000000012 0.000000257 6 7 0.000000694 -0.000000609 0.000000420 7 7 0.000000677 -0.000000411 0.000000338 8 7 -0.000000271 0.000000036 -0.000000060 9 7 -0.000000454 -0.000002050 -0.000001121 10 6 0.000000793 -0.000000855 0.000000409 11 6 0.000000791 0.000000074 0.000000574 12 6 0.000000439 0.000000090 0.000000397 13 6 0.000000154 0.000000309 0.000000189 14 6 -0.000000107 0.000000599 0.000000140 15 6 -0.000000537 0.000000752 -0.000000112 16 6 -0.000000044 0.000000413 0.000000031 17 6 0.000000006 0.000000175 0.000000029 18 6 -0.000000139 -0.000000186 -0.000000139 19 6 -0.000000407 -0.000001709 -0.000000967 20 6 -0.000000222 -0.000000511 -0.000000339 21 6 -0.000000055 -0.000000727 -0.000000385 22 6 -0.000000087 -0.000001109 -0.000000585 23 6 -0.000000386 -0.000001290 -0.000000750 24 6 -0.000000501 -0.000001126 -0.000000756 25 6 -0.000000359 -0.000000780 -0.000000524 26 6 0.000000033 0.000000564 0.000000211 27 6 -0.000000151 0.000000431 0.000000050 28 6 -0.000000140 0.000000594 0.000000151 29 6 -0.000000033 0.000000999 0.000000338 30 6 0.000000133 0.000001133 0.000000515 31 6 0.000000174 0.000000901 0.000000491 32 1 0.000000934 -0.000001022 0.000000271 33 1 0.000000894 0.000000200 0.000000766 34 1 -0.000000199 -0.000000064 -0.000000168 35 1 -0.000000023 0.000000896 0.000000322 36 1 -0.000000018 0.000000118 0.000000062 37 1 0.000000037 -0.000000545 -0.000000184 38 1 -0.000000054 -0.000001249 -0.000000544 39 1 -0.000000595 -0.000001307 -0.000000918 40 1 -0.000000491 -0.000000614 -0.000000581 41 1 -0.000000273 0.000000167 -0.000000139 42 1 -0.000000046 0.000001138 0.000000403 43 1 0.000000236 0.000001404 0.000000723 44 1 0.000000592 0.000000435 0.000000561 45 1 0.000000455 0.000000035 0.000000375 46 1 -0.000000698 0.000000549 -0.000000293 47 1 -0.000000689 0.000000975 -0.000000113 48 1 -0.000000571 0.000000977 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000045 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= 9.55D-12 DEPred=-1.34D-11 R=-7.14D-01 Trust test=-7.14D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.29756585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000027 0.000004 NO Predicted change in Energy=-1.244471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976634 6.695424 2 9 0 -1.994689 10.815156 2.800200 3 9 0 2.387076 9.360045 -0.035989 4 8 0 1.081035 8.426380 4.479690 5 7 0 1.111800 11.204135 5.090488 6 7 0 2.122537 10.931646 5.940623 7 7 0 2.691097 12.623266 4.552737 8 7 0 -0.489726 7.380864 6.490460 9 7 0 3.765532 4.212344 11.970361 10 6 0 3.042675 11.807431 5.578790 11 6 0 1.467790 12.209660 4.271996 12 6 0 -0.110349 10.433935 5.116217 13 6 0 -0.055247 9.193683 4.184282 14 6 0 -1.352902 8.342864 4.379061 15 6 0 -1.366158 7.118963 3.456170 16 6 0 -1.476037 7.894210 5.808497 17 6 0 -2.183963 7.277359 8.050535 18 6 0 -0.864695 7.031786 7.769194 19 6 0 2.980422 4.692412 11.260084 20 6 0 0.122872 6.437168 8.679380 21 6 0 -0.115383 6.360280 10.059255 22 6 0 0.815467 5.786632 10.908687 23 6 0 2.015172 5.282111 10.387268 24 6 0 2.268683 5.360133 9.011574 25 6 0 1.328048 5.933145 8.170866 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185424 9.289386 1.978350 28 6 0 1.299990 9.719850 0.665842 29 6 0 0.336209 10.505668 0.054437 30 6 0 -0.782281 10.869042 0.796882 31 6 0 -0.894949 10.438596 2.108466 32 1 0 4.000106 11.862398 6.079603 33 1 0 0.813049 12.606187 3.508455 34 1 0 0.897913 7.979765 5.329481 35 1 0 -2.211505 8.977338 4.142492 36 1 0 -2.733958 7.070010 8.957330 37 1 0 -1.029267 6.766961 10.479616 38 1 0 0.623748 5.734120 11.974933 39 1 0 3.197062 4.969491 8.608823 40 1 0 1.518897 5.987247 7.104934 41 1 0 1.958329 8.675355 2.423475 42 1 0 0.459789 10.823366 -0.974724 43 1 0 -1.569054 11.481931 0.371088 44 1 0 -0.941552 11.084405 4.839245 45 1 0 -0.251308 10.109640 6.148737 46 1 0 -0.485284 6.498878 3.638161 47 1 0 -2.260633 6.517197 3.635758 48 1 0 -1.365681 7.427309 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441388 3.879046 5.595334 2.844282 0.000000 6 N 5.931242 5.179515 6.185450 3.081462 1.348543 7 N 7.626790 5.319515 5.638922 4.495718 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375181 9 N 9.342804 12.683419 13.135882 9.004153 10.161697 10 C 7.211648 5.837825 6.159971 4.060487 2.081029 11 C 6.590645 4.012428 5.246344 3.808664 1.344522 12 C 4.083911 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595033 2.957311 5.049743 16 C 1.734623 4.225017 7.157536 2.930452 4.262399 17 C 1.713046 6.333865 9.519655 4.973066 5.919755 18 C 2.540638 6.346784 8.770158 4.068364 5.337648 19 C 8.183164 11.567600 12.236834 7.970190 9.162871 20 C 3.979676 7.629915 9.467179 4.744727 6.048314 21 C 4.695248 8.721903 10.824733 6.068915 7.046812 22 C 6.069246 9.946386 11.620032 6.954911 7.955413 23 C 6.759228 10.210640 11.198756 6.757108 7.996395 24 C 6.292591 9.301333 9.893013 5.599139 7.132017 25 C 4.977814 7.982397 8.956431 4.461168 6.108914 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670761 29 C 7.835389 3.614981 2.350891 4.945814 5.143074 30 C 6.922488 2.342247 3.607710 4.796000 4.704773 31 C 5.602181 1.352672 4.066159 3.684594 3.674990 32 H 7.998997 6.912942 6.801771 4.784027 3.123134 33 H 6.771950 3.404821 5.057478 4.299523 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240282 35 H 2.843563 2.286117 6.225200 3.355306 4.111166 36 H 2.447719 7.244507 10.599483 6.036818 6.843487 37 H 4.419105 8.734606 11.356647 6.573139 7.301738 38 H 6.765908 10.809665 12.669606 7.977220 8.806523 39 H 7.118194 9.739927 9.729636 5.785965 7.456392 40 H 4.922000 7.361027 7.944953 3.610124 5.607106 41 H 6.555293 4.510767 2.588742 2.249368 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364208 2.554670 4.507669 5.765411 5.434784 44 H 4.146795 2.310692 6.149885 3.359350 2.072127 45 H 3.494270 3.840550 6.765633 2.719230 2.043496 46 H 4.204410 4.648735 5.471390 2.622364 5.176811 47 H 3.462214 4.386494 6.569985 3.940044 5.954572 48 H 4.608839 3.468013 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442330 6.430800 0.000000 9 N 9.176393 11.265840 7.627323 0.000000 10 C 1.320824 1.357194 5.736157 9.952892 0.000000 11 C 2.201439 1.321502 5.663102 11.335851 2.085608 12 C 2.431695 3.599830 3.369527 10.035435 3.470162 13 C 3.293629 4.409104 2.965391 10.001756 4.286426 14 C 4.606403 5.891174 2.475586 10.044272 5.723956 15 C 5.734113 6.925398 3.169170 10.357322 6.776803 16 C 4.710967 6.426967 1.304380 8.888125 5.982041 17 C 6.029219 8.036138 2.305425 7.756020 7.344986 18 C 5.241768 7.365724 1.377540 6.858430 6.547686 19 C 8.243827 10.390893 6.482208 1.162479 9.105190 20 C 5.630256 7.867196 2.461140 5.389747 6.854096 21 C 6.547427 8.799037 3.730687 4.829850 7.727830 22 C 7.270575 9.521326 4.875021 3.508336 8.343757 23 C 7.190370 9.401658 5.085704 2.591206 8.170497 24 C 6.363479 8.533040 4.248316 3.508902 7.345116 25 C 5.530842 7.726997 2.867744 4.831009 6.645754 26 C 4.018065 4.363503 4.421554 11.335317 4.647513 27 C 4.390308 4.473173 5.177617 11.501026 4.770021 28 C 5.474335 5.047074 6.526876 12.814198 5.615336 29 C 6.166005 5.501311 7.202012 13.905231 6.287927 30 C 5.907619 5.408152 6.683547 13.778275 6.194958 31 C 4.902423 4.858701 5.358713 12.559590 5.424181 32 H 2.100209 2.150289 6.357007 9.658125 1.081901 33 H 3.230214 2.148926 6.155775 12.279153 3.145715 34 H 3.253737 5.037950 1.905806 8.155857 4.394677 35 H 5.082963 6.123447 3.320573 10.941009 6.138305 36 H 6.899152 8.925823 3.349426 7.712845 8.199218 37 H 6.919604 9.124982 4.072020 5.633692 8.124355 38 H 8.103922 10.335534 5.833613 3.490935 9.145872 39 H 6.619757 8.676872 4.888209 3.492330 7.480800 40 H 5.115377 7.205866 2.520776 5.645355 6.206896 41 H 4.181882 4.544965 4.920269 10.692403 4.576212 42 H 7.113260 6.226652 8.275347 14.906669 7.112539 43 H 6.704504 6.077641 7.445160 14.691761 6.963773 44 H 3.259602 3.955543 4.080058 10.965157 4.116279 45 H 2.520743 4.186081 2.760405 9.208931 3.749354 46 H 5.634846 6.959452 2.985553 9.629291 6.662827 47 H 6.634149 7.914831 3.468624 10.540049 7.738670 48 H 6.076896 6.932246 4.175802 11.318452 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379860 1.552341 0.000000 14 C 4.787471 2.541636 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206958 4.782684 4.811615 3.912248 4.669270 18 C 6.669427 4.379719 4.263871 3.667461 4.342953 19 C 10.374510 8.959077 8.918728 8.913584 9.256456 20 C 7.386170 5.359540 5.275984 4.929740 5.473936 21 C 8.379383 6.405335 6.522814 6.142206 6.763192 22 C 9.258860 7.483801 7.588397 7.339766 7.878743 23 C 9.256734 7.670926 7.619978 7.537286 7.927643 24 C 8.367859 6.824740 6.587831 6.593386 6.867901 25 C 7.390221 5.626454 5.332680 5.231828 5.558172 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724050 3.582629 2.532698 3.619726 3.661319 28 C 4.385391 4.722796 3.806959 4.766751 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420315 4.634201 31 C 3.660610 3.108406 2.562015 3.123686 3.613629 32 H 3.130601 4.456956 5.211541 6.628247 7.627540 33 H 1.081162 2.855913 3.585507 4.860578 5.904346 34 H 4.397164 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125457 5.740511 5.870901 4.948538 5.668866 37 H 8.625127 6.561795 6.816812 6.309119 7.040326 38 H 10.098529 8.346805 8.551249 8.271032 8.857022 39 H 8.615016 7.279932 6.928050 7.069138 7.210620 40 H 6.837147 5.136387 4.614040 4.607227 4.787254 41 H 4.018578 3.823988 2.724626 3.859937 3.813270 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996907 5.073693 4.697673 5.095518 5.347372 44 H 2.718988 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068713 4.220177 2.783011 2.168403 1.092503 47 H 6.834477 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715883 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281017 6.755768 27 C 4.868256 7.229969 6.544739 10.512125 7.359889 28 C 6.122596 8.522756 7.897414 11.846390 8.739474 29 C 6.573672 8.983921 8.545613 12.897765 9.538756 30 C 5.869174 8.214644 7.958923 12.719563 9.088156 31 C 4.527891 6.852967 6.606899 11.479950 7.760432 32 H 6.768172 7.946688 7.060865 8.904260 7.157157 33 H 5.721261 7.616362 7.214059 11.287740 8.079084 34 H 2.423306 4.170787 3.155574 7.093349 3.768570 35 H 2.118879 4.261864 4.330361 9.796776 5.699573 36 H 3.489531 1.080632 2.215237 6.603770 2.939255 37 H 4.825935 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674488 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885021 7.125782 6.264781 9.746495 6.893093 42 H 7.638027 10.050815 9.622184 13.915197 10.609145 43 H 6.515044 8.776698 8.662094 13.614901 9.866101 44 H 3.376754 5.133183 5.001422 9.872519 6.121801 45 H 2.554183 3.920944 3.532040 8.118886 4.475624 46 H 2.763856 4.791720 4.182508 8.565521 5.078145 47 H 2.689340 4.480400 4.393033 9.430209 5.579034 48 H 3.434342 5.703699 5.399226 10.233800 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029963 9.070148 9.021933 7.912599 6.702601 27 C 8.693261 9.599847 9.351825 8.128882 7.044995 28 C 10.076021 10.982752 10.710328 9.465556 8.406266 29 C 10.839030 11.845410 11.699225 10.509106 9.368466 30 C 10.323044 11.429448 11.446180 10.350731 9.120977 31 C 8.969696 10.100009 10.178247 9.135221 7.873596 32 H 7.940288 8.389095 8.111480 7.339873 6.831494 33 H 9.098698 10.063288 10.119547 9.214580 8.156763 34 H 5.101006 5.995346 5.840104 4.722213 3.528051 35 H 6.800794 8.069979 8.397423 7.540837 6.166307 36 H 2.928291 4.248914 5.272147 5.287063 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036021 8.656750 7.381739 6.399178 42 H 11.916318 12.911647 12.736545 11.525847 10.407207 43 H 11.054639 12.213245 12.312932 11.263331 10.000938 44 H 7.088612 8.245704 8.555079 7.776968 6.541121 45 H 5.419255 6.517939 6.812276 6.091306 4.901681 46 H 6.433233 7.420228 7.299537 6.144481 4.914636 47 H 6.774071 7.930423 8.086460 7.124107 5.812655 48 H 7.825989 8.928258 8.927679 7.816089 6.534622 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616945 5.600277 6.417939 7.181050 7.194798 33 H 3.148163 3.671655 4.080257 4.070602 3.593798 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306224 9.593913 10.024529 9.210570 37 H 8.335429 9.139967 10.509764 11.159159 10.518717 38 H 10.049562 10.624833 12.009950 12.843232 12.381162 39 H 8.134080 8.165253 9.447526 10.583538 10.567228 40 H 5.881363 6.107142 7.445948 8.457210 8.301738 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929890 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651462 4.732499 5.438042 5.221054 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187463 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462098 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026044 4.972636 0.000000 35 H 2.829463 7.117590 4.766390 3.474561 0.000000 36 H 7.850877 8.751909 8.539364 5.213390 5.205144 37 H 9.141942 8.403462 9.278349 5.631057 6.814880 38 H 11.035657 9.149345 10.906071 7.019981 8.938918 39 H 9.429227 7.386068 9.487697 5.010182 8.078586 40 H 7.113779 6.459497 7.565926 2.740070 5.624287 41 H 3.368894 5.262448 4.235597 3.170677 4.520368 42 H 3.389605 7.960964 4.837575 6.929719 6.060490 43 H 2.135754 7.984199 4.096515 6.552613 4.572660 44 H 2.806492 5.154002 2.676835 3.641806 2.556947 45 H 4.104422 4.599071 3.786382 2.555045 3.024814 46 H 4.246077 7.405856 6.245135 2.639474 3.062180 47 H 4.424374 8.587223 6.821988 3.870944 2.512267 48 H 3.062525 7.870425 5.725296 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305464 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763457 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801653 10.082774 7.316175 5.416187 42 H 11.087533 12.242287 13.914774 11.558758 9.475791 43 H 9.723456 11.167123 13.133733 11.532043 9.223430 44 H 6.023845 7.103647 9.055041 8.290357 6.096570 45 H 4.826085 5.525869 7.338628 6.660661 4.587162 46 H 5.803127 6.868281 8.444914 6.372298 4.036957 47 H 5.371105 6.958235 8.858595 7.544084 5.157603 48 H 6.700432 8.105736 9.917367 8.081572 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986162 4.529482 0.000000 45 H 4.562591 7.194356 6.082833 1.772392 0.000000 46 H 3.490524 6.393204 6.056330 4.762125 4.404013 47 H 4.891514 6.870249 5.982051 4.903850 4.822664 48 H 3.550620 5.129056 4.541986 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9591920108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000013 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2324 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3638 725. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000015 0.000000581 0.000000243 2 9 0.000000337 0.000001071 0.000000628 3 9 -0.000000303 0.000000466 -0.000000053 4 8 -0.000000078 -0.000000011 -0.000000045 5 7 0.000000555 -0.000000226 0.000000588 6 7 0.000000542 -0.000000429 0.000000057 7 7 0.000001191 -0.000000354 0.000000583 8 7 -0.000000123 0.000000007 -0.000000169 9 7 -0.000000377 -0.000002077 -0.000001057 10 6 0.000000854 -0.000000661 0.000000364 11 6 0.000000754 -0.000000285 0.000000564 12 6 0.000000485 0.000000272 0.000000388 13 6 -0.000000039 0.000000369 0.000000142 14 6 -0.000000190 0.000000626 0.000000110 15 6 -0.000000550 0.000000822 -0.000000072 16 6 -0.000000194 0.000000369 0.000000115 17 6 -0.000000117 0.000000141 0.000000026 18 6 -0.000000146 -0.000000038 -0.000000245 19 6 -0.000000696 -0.000001533 -0.000001224 20 6 -0.000000207 -0.000000545 -0.000000402 21 6 -0.000000102 -0.000000751 -0.000000227 22 6 -0.000000033 -0.000001199 -0.000000569 23 6 -0.000000182 -0.000001398 -0.000000671 24 6 -0.000000424 -0.000001144 -0.000000552 25 6 -0.000000337 -0.000000740 -0.000000596 26 6 0.000000003 0.000000550 0.000000248 27 6 -0.000000152 0.000000409 0.000000073 28 6 -0.000000192 0.000000663 0.000000089 29 6 -0.000000028 0.000000966 0.000000379 30 6 0.000000128 0.000001124 0.000000567 31 6 0.000000134 0.000000933 0.000000443 32 1 0.000000889 -0.000001024 0.000000237 33 1 0.000000799 0.000000270 0.000000635 34 1 -0.000000093 -0.000000165 -0.000000153 35 1 -0.000000010 0.000000861 0.000000339 36 1 -0.000000046 0.000000142 0.000000020 37 1 0.000000027 -0.000000599 -0.000000194 38 1 -0.000000102 -0.000001263 -0.000000572 39 1 -0.000000606 -0.000001236 -0.000000942 40 1 -0.000000462 -0.000000561 -0.000000583 41 1 -0.000000246 0.000000124 -0.000000123 42 1 -0.000000053 0.000001140 0.000000407 43 1 0.000000258 0.000001401 0.000000721 44 1 0.000000573 0.000000425 0.000000626 45 1 0.000000469 0.000000011 0.000000299 46 1 -0.000000678 0.000000530 -0.000000285 47 1 -0.000000674 0.000000985 -0.000000112 48 1 -0.000000573 0.000000984 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000061 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 3.64D-12 DEPred=-1.24D-11 R=-2.92D-01 Trust test=-2.92D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-7.34566686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.029933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964497 7.976620 6.695423 2 9 0 -1.994688 10.815171 2.800204 3 9 0 2.387057 9.360021 -0.035998 4 8 0 1.081027 8.426380 4.479688 5 7 0 1.111815 11.204125 5.090490 6 7 0 2.122536 10.931635 5.940643 7 7 0 2.691143 12.623219 4.552733 8 7 0 -0.489730 7.380875 6.490463 9 7 0 3.765550 4.212382 11.970364 10 6 0 3.042693 11.807398 5.578806 11 6 0 1.467833 12.209627 4.271982 12 6 0 -0.110344 10.433941 5.116215 13 6 0 -0.055252 9.193687 4.184282 14 6 0 -1.352911 8.342874 4.379065 15 6 0 -1.366178 7.118976 3.456171 16 6 0 -1.476044 7.894217 5.808500 17 6 0 -2.183972 7.277343 8.050531 18 6 0 -0.864700 7.031785 7.769193 19 6 0 2.980436 4.692442 11.260085 20 6 0 0.122870 6.437172 8.679380 21 6 0 -0.115413 6.360219 10.059247 22 6 0 0.815441 5.786579 10.908678 23 6 0 2.015180 5.282131 10.387269 24 6 0 2.268720 5.360216 9.011585 25 6 0 1.328080 5.933219 8.170876 26 6 0 0.069016 9.646631 2.734898 27 6 0 1.185411 9.289376 1.978345 28 6 0 1.299976 9.719837 0.665836 29 6 0 0.336199 10.505662 0.054433 30 6 0 -0.782286 10.869045 0.796882 31 6 0 -0.894953 10.438603 2.108466 32 1 0 4.000118 11.862359 6.079631 33 1 0 0.813110 12.606149 3.508425 34 1 0 0.897906 7.979767 5.329480 35 1 0 -2.211512 8.977354 4.142502 36 1 0 -2.733969 7.069987 8.957323 37 1 0 -1.029326 6.766841 10.479603 38 1 0 0.623698 5.734017 11.974918 39 1 0 3.197126 4.969631 8.608840 40 1 0 1.518952 5.987369 7.104950 41 1 0 1.958312 8.675340 2.423469 42 1 0 0.459778 10.823357 -0.974728 43 1 0 -1.569055 11.481940 0.371089 44 1 0 -0.941539 11.084420 4.839242 45 1 0 -0.251309 10.109648 6.148735 46 1 0 -0.485307 6.498887 3.638156 47 1 0 -2.260655 6.517214 3.635763 48 1 0 -1.365706 7.427324 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916364 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634439 4.241110 4.792580 0.000000 5 N 5.441408 3.879053 5.595340 2.844274 0.000000 6 N 5.931249 5.179522 6.185481 3.081466 1.348543 7 N 7.626813 5.319531 5.638916 4.495695 2.190271 8 N 2.553702 5.260922 7.401866 2.757458 4.375170 9 N 9.342806 12.683414 13.135872 9.004146 10.161665 10 C 7.211659 5.837838 6.159995 4.060478 2.081029 11 C 6.590673 4.012441 5.246324 3.808638 1.344522 12 C 4.083933 3.009982 5.825428 2.419676 1.444825 13 C 4.031226 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874923 2.437448 3.842883 15 C 3.712536 3.806203 5.595025 2.957314 5.049742 16 C 1.734623 4.225022 7.157533 2.930452 4.262399 17 C 1.713046 6.333876 9.519653 4.973069 5.919769 18 C 2.540639 6.346790 8.770155 4.068365 5.337648 19 C 8.183166 11.567596 12.236825 7.970184 9.162842 20 C 3.979676 7.629918 9.467175 4.744726 6.048304 21 C 4.695247 8.721925 10.824746 6.068934 7.046847 22 C 6.069245 9.946402 11.620043 6.954926 7.955436 23 C 6.759230 10.210638 11.198748 6.757104 7.996371 24 C 6.292594 9.301314 9.892987 5.599112 7.131948 25 C 4.977818 7.982378 8.956405 4.461138 6.108846 26 C 5.260884 2.372472 3.623992 2.357430 3.010320 27 C 6.418402 3.621675 2.346598 2.648089 3.654740 28 C 7.588178 4.075548 1.343050 4.033167 4.670768 29 C 7.835394 3.614981 2.350891 4.945813 5.143083 30 C 6.922497 2.342247 3.607710 4.796000 4.704781 31 C 5.602191 1.352672 4.066159 3.684594 3.674997 32 H 7.999002 6.912955 6.801807 4.784022 3.123135 33 H 6.771987 3.404835 5.057429 4.299489 2.134907 34 H 4.096824 4.775338 5.736813 0.977314 3.240271 35 H 2.843564 2.286121 6.225201 3.355306 4.111167 36 H 2.447718 7.244520 10.599480 6.036821 6.843504 37 H 4.419103 8.734647 11.356676 6.573175 7.301815 38 H 6.765906 10.809693 12.669627 7.977245 8.806571 39 H 7.118198 9.739894 9.729592 5.785921 7.456287 40 H 4.922007 7.360991 7.944906 3.610063 5.606992 41 H 6.555292 4.510767 2.588742 2.249366 3.771513 42 H 8.869092 4.502731 2.595567 5.990168 6.112038 43 H 7.364219 2.554670 4.507669 5.765411 5.434794 44 H 4.146829 2.310691 6.149883 3.359350 2.072129 45 H 3.494290 3.840546 6.765636 2.719233 2.043494 46 H 4.204398 4.648732 5.471377 2.622366 5.176807 47 H 3.462192 4.386495 6.569978 3.940046 5.954571 48 H 4.608827 3.468008 4.877587 3.358154 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442311 6.430779 0.000000 9 N 9.176349 11.265779 7.627323 0.000000 10 C 1.320824 1.357194 5.736134 9.952829 0.000000 11 C 2.201438 1.321502 5.663087 11.335807 2.085608 12 C 2.431694 3.599831 3.369525 10.035422 3.470162 13 C 3.293635 4.409097 2.965389 10.001750 4.286427 14 C 4.606402 5.891170 2.475586 10.044273 5.723953 15 C 5.734117 6.925388 3.169177 10.357335 6.776801 16 C 4.710961 6.426964 1.304381 8.888125 5.982034 17 C 6.029219 8.036151 2.305425 7.756022 7.344988 18 C 5.241756 7.365716 1.377540 6.858431 6.547671 19 C 8.243785 10.390837 6.482208 1.162479 9.105132 20 C 5.630235 7.867174 2.461140 5.389748 6.854069 21 C 6.547454 8.799069 3.730692 4.829850 7.727855 22 C 7.270590 9.521342 4.875025 3.508335 8.343768 23 C 7.190334 9.401612 5.085705 2.591205 8.170447 24 C 6.363392 8.532937 4.248313 3.508902 7.345009 25 C 5.530756 7.726901 2.867739 4.831009 6.645654 26 C 4.018082 4.363502 4.421552 11.335310 4.647525 27 C 4.390333 4.473166 5.177614 11.501018 4.770037 28 C 5.474363 5.047072 6.526873 12.814189 5.615359 29 C 6.166030 5.501319 7.202009 13.905223 6.287951 30 C 5.907638 5.408165 6.683546 13.778268 6.194980 31 C 4.902438 4.858711 5.358713 12.559583 5.424197 32 H 2.100209 2.150289 6.356982 9.658048 1.081901 33 H 3.230214 2.148926 6.155764 12.279114 3.145715 34 H 3.253731 5.037924 1.905803 8.155851 4.394660 35 H 5.082962 6.123451 3.320572 10.941007 6.138305 36 H 6.899154 8.925841 3.349426 7.712850 8.199224 37 H 6.919675 9.125066 4.072030 5.633690 8.124430 38 H 8.103964 10.335583 5.833619 3.490935 9.145914 39 H 6.619631 8.676718 4.888203 3.492330 7.480643 40 H 5.115242 7.205717 2.520766 5.645354 6.206742 41 H 4.181908 4.544948 4.920264 10.692394 4.576224 42 H 7.113287 6.226662 8.275345 14.906660 7.112566 43 H 6.704521 6.077660 7.445160 14.691754 6.963796 44 H 3.259599 3.955549 4.080062 10.965149 4.116280 45 H 2.520735 4.186083 2.760402 9.208923 3.749350 46 H 5.634851 6.959434 2.985562 9.629308 6.662822 47 H 6.634150 7.914824 3.468631 10.540064 7.738667 48 H 6.076905 6.932240 4.175808 11.318465 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379848 1.552342 0.000000 14 C 4.787467 2.541637 1.563886 0.000000 15 C 5.883188 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965568 2.518999 1.503243 2.479217 17 C 7.206978 4.782703 4.811622 3.912248 4.669262 18 C 6.669426 4.379727 4.263874 3.667462 4.342953 19 C 10.374470 8.959067 8.918723 8.913585 9.256468 20 C 7.386158 5.359543 5.275985 4.929741 5.473941 21 C 8.379420 6.405373 6.522835 6.142214 6.763189 22 C 9.258882 7.483828 7.588412 7.339772 7.878744 23 C 9.256702 7.670920 7.619975 7.537288 7.927654 24 C 8.367777 6.824701 6.587807 6.593383 6.867921 25 C 7.390143 5.626413 5.332654 5.231824 5.558191 26 C 3.299737 2.514497 1.523586 2.534747 2.994839 27 C 3.724030 3.582630 2.532698 3.619724 3.661313 28 C 4.385375 4.722797 3.806959 4.766749 4.653904 29 C 4.687410 5.081947 4.350881 5.121834 5.093089 30 C 4.351611 4.392887 3.848361 4.420316 4.634196 31 C 3.660613 3.108405 2.562015 3.123687 3.613625 32 H 3.130601 4.456956 5.211544 6.628244 7.627540 33 H 1.081162 2.855914 3.585489 4.860573 5.904329 34 H 4.397139 2.661770 1.921872 2.470083 3.062079 35 H 4.899177 2.735812 2.167487 1.093491 2.153882 36 H 8.125483 5.740532 5.870907 4.948537 5.668856 37 H 8.625212 6.561865 6.816852 6.309132 7.040316 38 H 10.098580 8.346851 8.551275 8.271040 8.857018 39 H 8.614890 7.279868 6.928011 7.069131 7.210647 40 H 6.837019 5.136310 4.613990 4.607218 4.787285 41 H 4.018552 3.823990 2.724626 3.859934 3.813264 42 H 5.519591 6.129949 5.434746 6.172660 6.057180 43 H 4.996917 5.073692 4.697673 5.095519 5.347368 44 H 2.718998 1.091202 2.188458 2.810171 4.221131 45 H 3.299631 1.091391 2.176350 2.732535 4.175757 46 H 6.068694 4.220178 2.783010 2.168403 1.092503 47 H 6.834469 4.707050 3.511151 2.170146 1.092913 48 H 5.862970 4.236863 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430719 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594643 2.534336 1.468775 4.227269 0.000000 21 C 4.719461 3.025721 2.501355 3.715882 1.402402 22 C 5.975354 4.403165 3.772238 2.451087 2.423365 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942213 3.762446 2.451166 2.423813 25 C 4.158058 3.762401 2.485252 3.716587 1.401812 26 C 3.860725 6.240628 5.749207 10.281011 6.755768 27 C 4.868254 7.229969 6.544738 10.512118 7.359887 28 C 6.122594 8.522756 7.897413 11.846382 8.739471 29 C 6.573672 8.983924 8.545613 12.897758 9.538754 30 C 5.869176 8.214650 7.958925 12.719557 9.088157 31 C 4.527893 6.852975 6.606902 11.479945 7.760433 32 H 6.768162 7.946684 7.060844 8.904188 7.157122 33 H 5.721265 7.616390 7.214065 11.287706 8.079077 34 H 2.423307 4.170789 3.155574 7.093343 3.768569 35 H 2.118879 4.261864 4.330362 9.796774 5.699573 36 H 3.489530 1.080632 2.215238 6.603775 2.939257 37 H 4.825943 2.737555 2.728299 4.581536 2.162646 38 H 6.862950 5.066131 4.646251 2.673963 3.406732 39 H 6.183334 5.881620 4.632053 2.674489 3.407301 40 H 3.779796 4.033584 2.685856 4.591069 2.151790 41 H 4.885017 7.125780 6.264778 9.746487 6.893088 42 H 7.638027 10.050817 9.622184 13.915189 10.609144 43 H 6.515048 8.776707 8.662098 13.614896 9.866103 44 H 3.376767 5.133211 5.001437 9.872513 6.121809 45 H 2.554187 3.920965 3.532050 8.118879 4.475629 46 H 2.763856 4.791712 4.182510 8.565537 5.078152 47 H 2.689338 4.480385 4.393031 9.430223 5.579038 48 H 3.434342 5.703692 5.399227 10.233812 6.521393 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789240 2.410066 1.385614 0.000000 26 C 8.029982 9.070162 9.021929 7.912576 6.702577 27 C 8.693277 9.599860 9.351819 8.128857 7.044969 28 C 10.076037 10.982764 10.710322 9.465531 8.406241 29 C 10.839047 11.845424 11.699220 10.509083 9.368443 30 C 10.323063 11.429463 11.446176 10.350709 9.120955 31 C 8.969716 10.100025 10.178244 9.135200 7.873574 32 H 7.940307 8.389098 8.111419 7.339751 6.831383 33 H 9.098740 10.063314 10.119521 9.214506 8.156693 34 H 5.101024 5.995359 5.840100 4.722190 3.528022 35 H 6.800801 8.069983 8.397423 7.540831 6.166301 36 H 2.928282 4.248909 5.272152 5.287074 4.290802 37 H 1.085024 2.132647 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409863 3.873831 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244102 9.036032 8.656743 7.381712 6.399149 42 H 11.916335 12.911660 12.736539 11.525824 10.407184 43 H 11.054659 12.213261 12.312929 11.263311 10.000918 44 H 7.088654 8.245736 8.555078 7.776935 6.541088 45 H 5.419298 6.517971 6.812273 6.091269 4.901641 46 H 6.433230 7.420230 7.299552 6.144507 4.914662 47 H 6.774057 7.930415 8.086472 7.124138 5.812686 48 H 7.825988 8.928260 8.927690 7.816108 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616962 5.600301 6.417971 7.181083 7.194825 33 H 3.148137 3.671612 4.080214 4.070571 3.593784 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100532 36 H 7.294820 8.306224 9.593913 10.024533 9.210577 37 H 8.335466 9.140001 10.509797 11.159194 10.518754 38 H 10.049587 10.624856 12.009973 12.843256 12.381188 39 H 8.134040 8.165210 9.447483 10.583498 10.567190 40 H 5.881316 6.107093 7.445902 8.457167 8.301698 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051225 45 H 3.459953 4.486553 5.711446 6.135349 5.431478 46 H 3.321362 3.651451 4.732487 5.438032 5.221046 47 H 4.004020 4.723059 5.635188 5.956282 5.402153 48 H 2.662841 3.187459 3.923777 4.232155 3.844605 31 32 33 34 35 31 C 0.000000 32 H 6.462117 0.000000 33 H 3.094450 4.161893 0.000000 34 H 4.431156 5.026029 4.972609 0.000000 35 H 2.829466 7.117589 4.766397 3.474561 0.000000 36 H 7.850885 8.751907 8.539400 5.213392 5.205143 37 H 9.141981 8.403532 9.278438 5.631090 6.814893 38 H 11.035683 9.149382 10.906126 7.020002 8.938926 39 H 9.429190 7.385891 9.487580 5.010143 8.078576 40 H 7.113739 6.459332 7.565809 2.740008 5.624276 41 H 3.368894 5.262470 4.235550 3.170676 4.520368 42 H 3.389605 7.961000 4.837546 6.929719 6.060492 43 H 2.135754 7.984226 4.096514 6.552614 4.572664 44 H 2.806490 5.154002 2.676850 3.641807 2.556952 45 H 4.104419 4.599066 3.786389 2.555047 3.024807 46 H 4.246071 7.405854 6.245107 2.639481 3.062180 47 H 4.424372 8.587220 6.821977 3.870949 2.512267 48 H 3.062520 7.870433 5.725275 3.736999 2.475289 36 37 38 39 40 36 H 0.000000 37 H 2.305437 0.000000 38 H 4.707931 2.456661 0.000000 39 H 6.301652 4.959094 4.305496 0.000000 40 H 4.763474 4.299951 4.958049 2.472598 0.000000 41 H 8.202799 8.801684 10.082795 7.316130 5.416133 42 H 11.087536 12.242322 13.914797 11.558718 9.475750 43 H 9.723465 11.167162 13.133759 11.532007 9.223393 44 H 6.023876 7.103722 9.055090 8.290300 6.096506 45 H 4.826107 5.525946 7.338678 6.660600 4.587086 46 H 5.803118 6.868271 8.444911 6.372334 4.037000 47 H 5.371088 6.958205 8.858577 7.544129 5.157657 48 H 6.700423 8.105730 9.917366 8.081596 5.697161 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986158 4.529479 0.000000 45 H 4.562595 7.194355 6.082830 1.772391 0.000000 46 H 3.490514 6.393194 6.056323 4.762129 4.404016 47 H 4.891508 6.870244 5.982049 4.903856 4.822663 48 H 3.550618 5.129049 4.541980 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724283 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596800699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000028 -0.000012 0.000018 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1350 735. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 0.000000619 0.000000193 2 9 0.000000277 0.000001071 0.000000667 3 9 -0.000000362 0.000000513 -0.000000039 4 8 -0.000000173 -0.000000005 -0.000000177 5 7 0.000000688 -0.000000061 0.000000170 6 7 0.000000808 -0.000000615 0.000000540 7 7 0.000000636 -0.000000528 0.000000426 8 7 -0.000000303 0.000000056 -0.000000139 9 7 -0.000000506 -0.000002015 -0.000001170 10 6 0.000000810 -0.000000764 0.000000291 11 6 0.000000920 0.000000237 0.000000611 12 6 0.000000392 0.000000024 0.000000395 13 6 0.000000148 0.000000299 0.000000181 14 6 -0.000000098 0.000000631 0.000000176 15 6 -0.000000534 0.000000743 -0.000000102 16 6 0.000000010 0.000000390 -0.000000017 17 6 -0.000000028 0.000000184 0.000000014 18 6 -0.000000169 -0.000000214 -0.000000013 19 6 -0.000000189 -0.000001850 -0.000000769 20 6 -0.000000214 -0.000000515 -0.000000289 21 6 -0.000000099 -0.000000700 -0.000000450 22 6 -0.000000194 -0.000001053 -0.000000568 23 6 -0.000000435 -0.000001267 -0.000000759 24 6 -0.000000503 -0.000001116 -0.000000916 25 6 -0.000000379 -0.000000769 -0.000000547 26 6 0.000000036 0.000000575 0.000000210 27 6 -0.000000142 0.000000433 0.000000030 28 6 -0.000000130 0.000000577 0.000000176 29 6 -0.000000030 0.000001009 0.000000333 30 6 0.000000146 0.000001132 0.000000486 31 6 0.000000184 0.000000891 0.000000500 32 1 0.000000886 -0.000001034 0.000000250 33 1 0.000000865 0.000000192 0.000000753 34 1 -0.000000213 -0.000000068 -0.000000133 35 1 -0.000000020 0.000000899 0.000000317 36 1 0.000000018 0.000000118 0.000000057 37 1 0.000000062 -0.000000531 -0.000000189 38 1 -0.000000040 -0.000001244 -0.000000509 39 1 -0.000000573 -0.000001333 -0.000000915 40 1 -0.000000504 -0.000000623 -0.000000585 41 1 -0.000000268 0.000000173 -0.000000140 42 1 -0.000000044 0.000001135 0.000000407 43 1 0.000000229 0.000001405 0.000000729 44 1 0.000000589 0.000000452 0.000000530 45 1 0.000000458 0.000000040 0.000000413 46 1 -0.000000698 0.000000548 -0.000000295 47 1 -0.000000692 0.000000977 -0.000000112 48 1 -0.000000569 0.000000982 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000064 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= 2.73D-12 DEPred=-3.03D-11 R=-9.01D-02 Trust test=-9.01D-02 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-8.17897632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971149D-03 Quartic linear search produced a step of -0.52597. Iteration 1 RMS(Cart)= 0.00002197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 -0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 -0.00000 0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 0.00000 2.56473 R12 2.49728 -0.00000 -0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 -0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 -0.00000 0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.04450 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0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 0.00000 2.64756 R40 2.61843 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 0.00000 2.63638 R44 2.63810 -0.00000 -0.00000 0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 -0.00000 0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 -0.00000 0.00000 -0.00000 1.56490 A2 1.85599 -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 0.000022 0.000004 NO Predicted change in Energy=-2.537766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976626 6.695423 2 9 0 -1.994688 10.815164 2.800202 3 9 0 2.387067 9.360034 -0.035993 4 8 0 1.081031 8.426380 4.479689 5 7 0 1.111808 11.204130 5.090489 6 7 0 2.122537 10.931640 5.940632 7 7 0 2.691119 12.623244 4.552735 8 7 0 -0.489728 7.380869 6.490462 9 7 0 3.765541 4.212363 11.970363 10 6 0 3.042684 11.807415 5.578797 11 6 0 1.467810 12.209645 4.271989 12 6 0 -0.110346 10.433937 5.116216 13 6 0 -0.055249 9.193685 4.184282 14 6 0 -1.352906 8.342869 4.379063 15 6 0 -1.366168 7.118969 3.456171 16 6 0 -1.476040 7.894213 5.808498 17 6 0 -2.183967 7.277351 8.050533 18 6 0 -0.864697 7.031785 7.769193 19 6 0 2.980429 4.692427 11.260085 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115397 6.360251 10.059251 22 6 0 0.815455 5.786607 10.908683 23 6 0 2.015176 5.282121 10.387268 24 6 0 2.268701 5.360173 9.011580 25 6 0 1.328063 5.933180 8.170871 26 6 0 0.069020 9.646631 2.734899 27 6 0 1.185418 9.289381 1.978348 28 6 0 1.299983 9.719844 0.665839 29 6 0 0.336204 10.505666 0.054435 30 6 0 -0.782283 10.869044 0.796882 31 6 0 -0.894951 10.438599 2.108466 32 1 0 4.000113 11.862379 6.079615 33 1 0 0.813077 12.606169 3.508442 34 1 0 0.897909 7.979766 5.329480 35 1 0 -2.211508 8.977345 4.142497 36 1 0 -2.733963 7.069998 8.957327 37 1 0 -1.029295 6.766904 10.479610 38 1 0 0.623724 5.734071 11.974926 39 1 0 3.197093 4.969558 8.608832 40 1 0 1.518923 5.987305 7.104942 41 1 0 1.958321 8.675348 2.423472 42 1 0 0.459784 10.823362 -0.974726 43 1 0 -1.569054 11.481936 0.371089 44 1 0 -0.941545 11.084412 4.839244 45 1 0 -0.251308 10.109643 6.148736 46 1 0 -0.485295 6.498882 3.638159 47 1 0 -2.260644 6.517205 3.635760 48 1 0 -1.365693 7.427316 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441398 3.879049 5.595337 2.844279 0.000000 6 N 5.931247 5.179518 6.185464 3.081464 1.348543 7 N 7.626802 5.319522 5.638919 4.495708 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375176 9 N 9.342805 12.683416 13.135877 9.004150 10.161682 10 C 7.211655 5.837830 6.159981 4.060483 2.081029 11 C 6.590658 4.012434 5.246335 3.808653 1.344522 12 C 4.083922 3.009983 5.825427 2.419677 1.444825 13 C 4.031223 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874925 2.437447 3.842884 15 C 3.712543 3.806204 5.595029 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262399 17 C 1.713046 6.333870 9.519654 4.973068 5.919763 18 C 2.540639 6.346787 8.770157 4.068364 5.337648 19 C 8.183165 11.567597 12.236830 7.970187 9.162857 20 C 3.979676 7.629916 9.467177 4.744727 6.048309 21 C 4.695247 8.721913 10.824739 6.068924 7.046829 22 C 6.069245 9.946393 11.620037 6.954918 7.955424 23 C 6.759229 10.210639 11.198752 6.757106 7.996383 24 C 6.292592 9.301323 9.893001 5.599126 7.131984 25 C 4.977816 7.982388 8.956419 4.461154 6.108882 26 C 5.260881 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648090 3.654737 28 C 7.588177 4.075548 1.343050 4.033168 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143078 30 C 6.922492 2.342247 3.607710 4.796000 4.704776 31 C 5.602186 1.352672 4.066159 3.684594 3.674993 32 H 7.999001 6.912947 6.801787 4.784025 3.123134 33 H 6.771968 3.404827 5.057456 4.299508 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240277 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244513 10.599482 6.036819 6.843496 37 H 4.419104 8.734625 11.356661 6.573156 7.301775 38 H 6.765907 10.809678 12.669616 7.977232 8.806546 39 H 7.118196 9.739911 9.729615 5.785944 7.456342 40 H 4.922003 7.361010 7.944931 3.610095 5.607052 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112033 43 H 7.364213 2.554670 4.507669 5.765411 5.434788 44 H 4.146812 2.310691 6.149884 3.359350 2.072128 45 H 3.494281 3.840548 6.765634 2.719231 2.043495 46 H 4.204404 4.648733 5.471384 2.622365 5.176809 47 H 3.462203 4.386495 6.569981 3.940045 5.954572 48 H 4.608833 3.468011 4.877589 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442321 6.430790 0.000000 9 N 9.176372 11.265811 7.627323 0.000000 10 C 1.320824 1.357194 5.736146 9.952862 0.000000 11 C 2.201438 1.321502 5.663095 11.335830 2.085608 12 C 2.431695 3.599831 3.369526 10.035428 3.470162 13 C 3.293632 4.409101 2.965390 10.001753 4.286426 14 C 4.606403 5.891172 2.475586 10.044273 5.723955 15 C 5.734115 6.925393 3.169174 10.357329 6.776802 16 C 4.710964 6.426966 1.304380 8.888125 5.982038 17 C 6.029220 8.036145 2.305425 7.756021 7.344988 18 C 5.241763 7.365721 1.377540 6.858431 6.547680 19 C 8.243807 10.390867 6.482208 1.162479 9.105162 20 C 5.630246 7.867186 2.461140 5.389747 6.854084 21 C 6.547441 8.799053 3.730689 4.829850 7.727842 22 C 7.270582 9.521334 4.875023 3.508335 8.343763 23 C 7.190353 9.401636 5.085705 2.591206 8.170474 24 C 6.363438 8.532991 4.248315 3.508902 7.345066 25 C 5.530801 7.726952 2.867742 4.831009 6.645707 26 C 4.018073 4.363503 4.421553 11.335314 4.647518 27 C 4.390319 4.473170 5.177616 11.501022 4.770028 28 C 5.474347 5.047073 6.526874 12.814194 5.615346 29 C 6.166016 5.501315 7.202011 13.905227 6.287937 30 C 5.907627 5.408158 6.683547 13.778272 6.194967 31 C 4.902430 4.858705 5.358713 12.559586 5.424188 32 H 2.100209 2.150289 6.356995 9.658089 1.081901 33 H 3.230214 2.148926 6.155770 12.279134 3.145715 34 H 3.253734 5.037938 1.905805 8.155854 4.394669 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899154 8.925833 3.349426 7.712847 8.199222 37 H 6.919638 9.125022 4.072025 5.633691 8.124391 38 H 8.103942 10.335557 5.833615 3.490935 9.145893 39 H 6.619697 8.676799 4.888206 3.492330 7.480725 40 H 5.115313 7.205796 2.520771 5.645355 6.206823 41 H 4.181894 4.544957 4.920266 10.692399 4.576217 42 H 7.113272 6.226656 8.275346 14.906664 7.112551 43 H 6.704511 6.077649 7.445160 14.691757 6.963783 44 H 3.259601 3.955546 4.080060 10.965153 4.116279 45 H 2.520740 4.186082 2.760404 9.208926 3.749352 46 H 5.634848 6.959444 2.985557 9.629299 6.662825 47 H 6.634150 7.914828 3.468628 10.540057 7.738669 48 H 6.076900 6.932243 4.175805 11.318458 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379855 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883194 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518999 1.503243 2.479218 17 C 7.206968 4.782694 4.811619 3.912248 4.669266 18 C 6.669427 4.379723 4.263872 3.667462 4.342953 19 C 10.374491 8.959072 8.918725 8.913584 9.256462 20 C 7.386164 5.359541 5.275984 4.929740 5.473939 21 C 8.379400 6.405353 6.522824 6.142210 6.763191 22 C 9.258871 7.483813 7.588404 7.339769 7.878744 23 C 9.256719 7.670923 7.619976 7.537287 7.927649 24 C 8.367820 6.824721 6.587819 6.593385 6.867911 25 C 7.390184 5.626434 5.332667 5.231826 5.558181 26 C 3.299743 2.514497 1.523586 2.534748 2.994841 27 C 3.724041 3.582629 2.532698 3.619725 3.661316 28 C 4.385384 4.722797 3.806959 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121834 5.093092 30 C 4.351609 4.392888 3.848361 4.420315 4.634199 31 C 3.660611 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628246 7.627540 33 H 1.081162 2.855913 3.585499 4.860576 5.904338 34 H 4.397153 2.661770 1.921872 2.470083 3.062076 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668861 37 H 8.625167 6.561828 6.816831 6.309125 7.040322 38 H 10.098553 8.346826 8.551261 8.271036 8.857020 39 H 8.614957 7.279901 6.928031 7.069134 7.210633 40 H 6.837086 5.136350 4.614016 4.607223 4.787269 41 H 4.018566 3.823989 2.724626 3.859935 3.813267 42 H 5.519594 6.129949 5.434746 6.172661 6.057183 43 H 4.996911 5.073692 4.697673 5.095519 5.347370 44 H 2.718992 1.091202 2.188457 2.810168 4.221129 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068704 4.220178 2.783011 2.168403 1.092503 47 H 6.834473 4.707050 3.511151 2.170146 1.092913 48 H 5.862976 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281014 6.755768 27 C 4.868255 7.229969 6.544739 10.512122 7.359888 28 C 6.122595 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214647 7.958924 12.719560 9.088156 31 C 4.527892 6.852971 6.606900 11.479948 7.760432 32 H 6.768168 7.946688 7.060856 8.904226 7.157142 33 H 5.721263 7.616375 7.214062 11.287724 8.079081 34 H 2.423307 4.170789 3.155574 7.093346 3.768570 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825939 2.737561 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881616 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746491 6.893091 42 H 7.638027 10.050816 9.622184 13.915193 10.609145 43 H 6.515046 8.776702 8.662096 13.614898 9.866102 44 H 3.376760 5.133196 5.001429 9.872515 6.121804 45 H 2.554185 3.920955 3.532044 8.118882 4.475626 46 H 2.763856 4.791716 4.182509 8.565529 5.078148 47 H 2.689339 4.480392 4.393032 9.430216 5.579037 48 H 3.434342 5.703696 5.399226 10.233806 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070154 9.021931 7.912588 6.702590 27 C 8.693269 9.599853 9.351822 8.128870 7.044983 28 C 10.076028 10.982757 10.710325 9.465544 8.406254 29 C 10.839038 11.845416 11.699223 10.509095 9.368455 30 C 10.323053 11.429455 11.446178 10.350721 9.120966 31 C 8.969705 10.100017 10.178245 9.135211 7.873586 32 H 7.940298 8.389097 8.111452 7.339815 6.831442 33 H 9.098718 10.063300 10.119535 9.214545 8.156730 34 H 5.101015 5.995352 5.840102 4.722202 3.528037 35 H 6.800797 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272149 5.287068 4.290795 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244095 9.036026 8.656747 7.381726 6.399164 42 H 11.916326 12.911654 12.736542 11.525836 10.407196 43 H 11.054648 12.213252 12.312930 11.263322 10.000929 44 H 7.088631 8.245719 8.555078 7.776952 6.541105 45 H 5.419275 6.517954 6.812274 6.091288 4.901662 46 H 6.433232 7.420230 7.299544 6.144494 4.914649 47 H 6.774065 7.930420 8.086466 7.124122 5.812670 48 H 7.825988 8.928259 8.927685 7.816098 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616952 5.600287 6.417953 7.181064 7.194810 33 H 3.148151 3.671636 4.080238 4.070588 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294818 8.306224 9.593913 10.024531 9.210573 37 H 8.335447 9.139983 10.509780 11.159175 10.518734 38 H 10.049574 10.624844 12.009960 12.843243 12.381174 39 H 8.134061 8.165233 9.447506 10.583519 10.567210 40 H 5.881341 6.107119 7.445926 8.457190 8.301719 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651457 4.732493 5.438037 5.221050 47 H 4.004022 4.723062 5.635191 5.956284 5.402155 48 H 2.662843 3.187461 3.923779 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462106 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026037 4.972624 0.000000 35 H 2.829464 7.117589 4.766393 3.474561 0.000000 36 H 7.850881 8.751910 8.539382 5.213391 5.205144 37 H 9.141960 8.403497 9.278391 5.631073 6.814886 38 H 11.035669 9.149364 10.906097 7.019991 8.938922 39 H 9.429209 7.385984 9.487642 5.010164 8.078581 40 H 7.113760 6.459419 7.565871 2.740041 5.624282 41 H 3.368894 5.262458 4.235576 3.170677 4.520368 42 H 3.389605 7.960980 4.837562 6.929719 6.060491 43 H 2.135754 7.984210 4.096514 6.552614 4.572662 44 H 2.806491 5.154002 2.676841 3.641806 2.556950 45 H 4.104421 4.599069 3.786385 2.555046 3.024811 46 H 4.246074 7.405855 6.245122 2.639477 3.062180 47 H 4.424373 8.587221 6.821983 3.870947 2.512267 48 H 3.062522 7.870428 5.725286 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301644 4.959094 4.305496 0.000000 40 H 4.763465 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801668 10.082784 7.316154 5.416161 42 H 11.087535 12.242304 13.914785 11.558739 9.475772 43 H 9.723460 11.167141 13.133745 11.532026 9.223413 44 H 6.023860 7.103682 9.055064 8.290329 6.096539 45 H 4.826096 5.525906 7.338651 6.660631 4.587126 46 H 5.803122 6.868277 8.444913 6.372315 4.036978 47 H 5.371097 6.958221 8.858587 7.544106 5.157629 48 H 6.700428 8.105733 9.917367 8.081584 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194356 6.082832 1.772392 0.000000 46 H 3.490519 6.393199 6.056327 4.762127 4.404014 47 H 4.891511 6.870247 5.982050 4.903852 4.822664 48 H 3.550619 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594177170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000015 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 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3112 1482. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 0.000000606 0.000000232 2 9 0.000000309 0.000001068 0.000000646 3 9 -0.000000322 0.000000484 -0.000000049 4 8 -0.000000114 -0.000000009 -0.000000093 5 7 0.000000658 -0.000000194 0.000000483 6 7 0.000000587 -0.000000486 0.000000195 7 7 0.000001036 -0.000000406 0.000000543 8 7 -0.000000228 0.000000036 -0.000000136 9 7 -0.000000485 -0.000002017 -0.000001153 10 6 0.000000826 -0.000000703 0.000000334 11 6 0.000000752 -0.000000116 0.000000574 12 6 0.000000478 0.000000207 0.000000399 13 6 0.000000026 0.000000339 0.000000157 14 6 -0.000000153 0.000000630 0.000000123 15 6 -0.000000549 0.000000788 -0.000000092 16 6 -0.000000021 0.000000345 0.000000110 17 6 -0.000000071 0.000000158 0.000000036 18 6 -0.000000138 -0.000000100 -0.000000229 19 6 -0.000000263 -0.000001801 -0.000000833 20 6 -0.000000210 -0.000000538 -0.000000345 21 6 -0.000000116 -0.000000722 -0.000000354 22 6 -0.000000215 -0.000001089 -0.000000530 23 6 -0.000000367 -0.000001296 -0.000000782 24 6 -0.000000443 -0.000001117 -0.000000830 25 6 -0.000000389 -0.000000727 -0.000000590 26 6 0.000000002 0.000000565 0.000000236 27 6 -0.000000147 0.000000419 0.000000057 28 6 -0.000000170 0.000000634 0.000000120 29 6 -0.000000037 0.000000985 0.000000364 30 6 0.000000140 0.000001124 0.000000535 31 6 0.000000171 0.000000913 0.000000459 32 1 0.000000896 -0.000001026 0.000000247 33 1 0.000000815 0.000000251 0.000000664 34 1 -0.000000153 -0.000000120 -0.000000149 35 1 -0.000000017 0.000000879 0.000000329 36 1 -0.000000021 0.000000135 0.000000033 37 1 0.000000052 -0.000000578 -0.000000188 38 1 -0.000000064 -0.000001264 -0.000000519 39 1 -0.000000567 -0.000001293 -0.000000924 40 1 -0.000000477 -0.000000593 -0.000000564 41 1 -0.000000253 0.000000143 -0.000000130 42 1 -0.000000049 0.000001137 0.000000407 43 1 0.000000247 0.000001401 0.000000725 44 1 0.000000580 0.000000431 0.000000587 45 1 0.000000463 0.000000020 0.000000332 46 1 -0.000000685 0.000000537 -0.000000288 47 1 -0.000000681 0.000000982 -0.000000112 48 1 -0.000000572 0.000000981 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000597 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 0.000000017 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= 2.41D-11 DEPred=-2.54D-11 R=-9.50D-01 Trust test=-9.50D-01 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.81328585D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 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2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.157456D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976625 6.695423 2 9 0 -1.994689 10.815165 2.800202 3 9 0 2.387064 9.360030 -0.035994 4 8 0 1.081029 8.426380 4.479689 5 7 0 1.111810 11.204128 5.090489 6 7 0 2.122535 10.931639 5.940637 7 7 0 2.691128 12.623235 4.552735 8 7 0 -0.489728 7.380871 6.490462 9 7 0 3.765544 4.212368 11.970363 10 6 0 3.042686 11.807410 5.578802 11 6 0 1.467818 12.209639 4.271987 12 6 0 -0.110346 10.433939 5.116215 13 6 0 -0.055250 9.193686 4.184281 14 6 0 -1.352908 8.342871 4.379063 15 6 0 -1.366171 7.118971 3.456171 16 6 0 -1.476041 7.894214 5.808499 17 6 0 -2.183968 7.277349 8.050532 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980431 4.692431 11.260085 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115402 6.360242 10.059250 22 6 0 0.815451 5.786598 10.908681 23 6 0 2.015178 5.282124 10.387268 24 6 0 2.268707 5.360186 9.011581 25 6 0 1.328068 5.933192 8.170872 26 6 0 0.069018 9.646631 2.734898 27 6 0 1.185416 9.289380 1.978347 28 6 0 1.299981 9.719842 0.665838 29 6 0 0.336202 10.505664 0.054434 30 6 0 -0.782284 10.869043 0.796881 31 6 0 -0.894952 10.438600 2.108466 32 1 0 4.000113 11.862372 6.079624 33 1 0 0.813089 12.606162 3.508435 34 1 0 0.897908 7.979767 5.329480 35 1 0 -2.211510 8.977348 4.142499 36 1 0 -2.733964 7.069995 8.957326 37 1 0 -1.029304 6.766886 10.479607 38 1 0 0.623717 5.734054 11.974923 39 1 0 3.197103 4.969580 8.608834 40 1 0 1.518932 5.987324 7.104944 41 1 0 1.958319 8.675346 2.423471 42 1 0 0.459782 10.823360 -0.974727 43 1 0 -1.569055 11.481936 0.371088 44 1 0 -0.941543 11.084415 4.839241 45 1 0 -0.251310 10.109645 6.148735 46 1 0 -0.485299 6.498884 3.638158 47 1 0 -2.260647 6.517208 3.635762 48 1 0 -1.365697 7.427319 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916358 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634438 4.241110 4.792580 0.000000 5 N 5.441400 3.879052 5.595338 2.844277 0.000000 6 N 5.931245 5.179521 6.185471 3.081465 1.348543 7 N 7.626804 5.319527 5.638918 4.495702 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375173 9 N 9.342806 12.683416 13.135876 9.004149 10.161677 10 C 7.211654 5.837835 6.159987 4.060481 2.081029 11 C 6.590663 4.012439 5.246330 3.808647 1.344522 12 C 4.083925 3.009983 5.825427 2.419677 1.444825 13 C 4.031224 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874925 2.437447 3.842884 15 C 3.712541 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225021 7.157535 2.930452 4.262398 17 C 1.713046 6.333872 9.519654 4.973068 5.919764 18 C 2.540639 6.346788 8.770156 4.068364 5.337647 19 C 8.183165 11.567598 12.236829 7.970186 9.162852 20 C 3.979676 7.629917 9.467177 4.744726 6.048307 21 C 4.695247 8.721917 10.824741 6.068927 7.046834 22 C 6.069245 9.946397 11.620039 6.954921 7.955427 23 C 6.759229 10.210639 11.198751 6.757105 7.996379 24 C 6.292593 9.301321 9.892996 5.599122 7.131973 25 C 4.977816 7.982385 8.956414 4.461149 6.108870 26 C 5.260882 2.372472 3.623992 2.357430 3.010319 27 C 6.418402 3.621675 2.346598 2.648089 3.654738 28 C 7.588178 4.075548 1.343050 4.033167 4.670766 29 C 7.835392 3.614981 2.350891 4.945814 5.143080 30 C 6.922494 2.342247 3.607710 4.796000 4.704779 31 C 5.602187 1.352672 4.066159 3.684594 3.674996 32 H 7.998999 6.912951 6.801795 4.784023 3.123134 33 H 6.771974 3.404832 5.057445 4.299500 2.134907 34 H 4.096822 4.775337 5.736814 0.977314 3.240274 35 H 2.843564 2.286120 6.225201 3.355306 4.111166 36 H 2.447718 7.244515 10.599481 6.036820 6.843498 37 H 4.419104 8.734632 11.356665 6.573161 7.301786 38 H 6.765907 10.809683 12.669619 7.977236 8.806553 39 H 7.118197 9.739906 9.729608 5.785937 7.456325 40 H 4.922004 7.361004 7.944923 3.610085 5.607033 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869091 4.502731 2.595567 5.990168 6.112035 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146818 2.310691 6.149882 3.359350 2.072128 45 H 3.494282 3.840547 6.765635 2.719232 2.043495 46 H 4.204402 4.648732 5.471382 2.622366 5.176809 47 H 3.462200 4.386494 6.569981 3.940045 5.954571 48 H 4.608832 3.468009 4.877590 3.358153 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442317 6.430786 0.000000 9 N 9.176364 11.265799 7.627323 0.000000 10 C 1.320824 1.357194 5.736141 9.952850 0.000000 11 C 2.201438 1.321502 5.663092 11.335822 2.085608 12 C 2.431695 3.599831 3.369526 10.035428 3.470162 13 C 3.293633 4.409099 2.965390 10.001753 4.286426 14 C 4.606402 5.891171 2.475586 10.044273 5.723954 15 C 5.734116 6.925392 3.169175 10.357331 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029218 8.036146 2.305425 7.756022 7.344986 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243799 10.390856 6.482208 1.162479 9.105151 20 C 5.630241 7.867180 2.461140 5.389748 6.854077 21 C 6.547443 8.799056 3.730690 4.829850 7.727844 22 C 7.270583 9.521334 4.875024 3.508335 8.343762 23 C 7.190346 9.401627 5.085705 2.591206 8.170464 24 C 6.363423 8.532973 4.248314 3.508902 7.345047 25 C 5.530787 7.726935 2.867741 4.831009 6.645689 26 C 4.018077 4.363503 4.421553 11.335313 4.647521 27 C 4.390325 4.473168 5.177615 11.501021 4.770032 28 C 5.474354 5.047073 6.526874 12.814193 5.615352 29 C 6.166022 5.501318 7.202010 13.905226 6.287944 30 C 5.907633 5.408162 6.683547 13.778271 6.194974 31 C 4.902434 4.858709 5.358713 12.559586 5.424193 32 H 2.100209 2.150289 6.356989 9.658074 1.081901 33 H 3.230214 2.148926 6.155768 12.279128 3.145715 34 H 3.253732 5.037932 1.905804 8.155853 4.394665 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899152 8.925834 3.349426 7.712848 8.199220 37 H 6.919647 9.125034 4.072027 5.633691 8.124400 38 H 8.103947 10.335563 5.833617 3.490935 9.145897 39 H 6.619676 8.676772 4.888205 3.492330 7.480699 40 H 5.115290 7.205770 2.520769 5.645355 6.206797 41 H 4.181899 4.544953 4.920266 10.692398 4.576220 42 H 7.113279 6.226660 8.275346 14.906663 7.112559 43 H 6.704516 6.077655 7.445160 14.691757 6.963790 44 H 3.259600 3.955547 4.080062 10.965153 4.116279 45 H 2.520738 4.186082 2.760404 9.208927 3.749351 46 H 5.634849 6.959440 2.985559 9.629302 6.662824 47 H 6.634150 7.914826 3.468629 10.540059 7.738668 48 H 6.076902 6.932242 4.175806 11.318460 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965566 2.518999 1.503243 2.479218 17 C 7.206971 4.782697 4.811620 3.912248 4.669265 18 C 6.669426 4.379725 4.263873 3.667462 4.342953 19 C 10.374484 8.959072 8.918725 8.913585 9.256464 20 C 7.386161 5.359542 5.275985 4.929740 5.473939 21 C 8.379406 6.405359 6.522827 6.142211 6.763190 22 C 9.258873 7.483819 7.588407 7.339770 7.878744 23 C 9.256713 7.670923 7.619976 7.537287 7.927650 24 C 8.367806 6.824716 6.587816 6.593385 6.867914 25 C 7.390171 5.626428 5.332663 5.231826 5.558184 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619724 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653907 29 C 4.687413 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420315 4.634198 31 C 3.660613 3.108405 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855913 3.585495 4.860575 5.904335 34 H 4.397147 2.661770 1.921872 2.470083 3.062077 35 H 4.899176 2.735812 2.167488 1.093491 2.153882 36 H 8.125473 5.740525 5.870905 4.948537 5.668859 37 H 8.625180 6.561840 6.816837 6.309127 7.040320 38 H 10.098561 8.346835 8.551266 8.271037 8.857019 39 H 8.614935 7.279892 6.928025 7.069133 7.210637 40 H 6.837065 5.136339 4.614009 4.607221 4.787274 41 H 4.018560 3.823989 2.724626 3.859935 3.813267 42 H 5.519594 6.129949 5.434746 6.172661 6.057182 43 H 4.996915 5.073692 4.697673 5.095519 5.347369 44 H 2.718994 1.091202 2.188457 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236863 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281013 6.755768 27 C 4.868255 7.229969 6.544738 10.512121 7.359888 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983923 8.545613 12.897761 9.538755 30 C 5.869175 8.214648 7.958924 12.719560 9.088157 31 C 4.527892 6.852972 6.606901 11.479947 7.760433 32 H 6.768164 7.946684 7.060850 8.904212 7.157133 33 H 5.721264 7.616380 7.214063 11.287718 8.079079 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737559 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881618 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050817 9.622184 13.915192 10.609144 43 H 6.515046 8.776704 8.662096 13.614898 9.866103 44 H 3.376763 5.133202 5.001433 9.872517 6.121807 45 H 2.554185 3.920957 3.532046 8.118883 4.475628 46 H 2.763856 4.791715 4.182509 8.565531 5.078149 47 H 2.689338 4.480390 4.393031 9.430219 5.579037 48 H 3.434342 5.703694 5.399227 10.233808 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029975 9.070157 9.021931 7.912584 6.702586 27 C 8.693271 9.599855 9.351822 8.128866 7.044978 28 C 10.076031 10.982759 10.710324 9.465540 8.406250 29 C 10.839041 11.845419 11.699222 10.509091 9.368451 30 C 10.323057 11.429458 11.446178 10.350717 9.120963 31 C 8.969709 10.100020 10.178245 9.135208 7.873582 32 H 7.940297 8.389094 8.111439 7.339793 6.831422 33 H 9.098724 10.063304 10.119530 9.214532 8.156718 34 H 5.101017 5.995354 5.840102 4.722198 3.528033 35 H 6.800798 8.069982 8.397423 7.540833 6.166303 36 H 2.928285 4.248911 5.272150 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244097 9.036028 8.656746 7.381722 6.399160 42 H 11.916329 12.911656 12.736541 11.525833 10.407192 43 H 11.054652 12.213255 12.312930 11.263319 10.000926 44 H 7.088640 8.245726 8.555080 7.776948 6.541101 45 H 5.419283 6.517960 6.812275 6.091284 4.901657 46 H 6.433231 7.420230 7.299547 6.144498 4.914653 47 H 6.774062 7.930418 8.086467 7.124127 5.812674 48 H 7.825988 8.928259 8.927687 7.816101 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616957 5.600293 6.417961 7.181073 7.194817 33 H 3.148146 3.671627 4.080229 4.070582 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294819 8.306224 9.593913 10.024532 9.210575 37 H 8.335453 9.139989 10.509785 11.159181 10.518741 38 H 10.049578 10.624848 12.009964 12.843247 12.381178 39 H 8.134054 8.165226 9.447499 10.583512 10.567204 40 H 5.881333 6.107111 7.445919 8.457183 8.301713 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051225 45 H 3.459953 4.486553 5.711445 6.135349 5.431478 46 H 3.321364 3.651455 4.732492 5.438035 5.221048 47 H 4.004021 4.723061 5.635191 5.956284 5.402154 48 H 2.662842 3.187461 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462112 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026033 4.972618 0.000000 35 H 2.829465 7.117589 4.766396 3.474561 0.000000 36 H 7.850882 8.751905 8.539388 5.213391 5.205143 37 H 9.141967 8.403504 9.278405 5.631078 6.814888 38 H 11.035674 9.149365 10.906106 7.019994 8.938923 39 H 9.429204 7.385954 9.487622 5.010158 8.078579 40 H 7.113754 6.459391 7.565851 2.740031 5.624280 41 H 3.368894 5.262462 4.235565 3.170677 4.520368 42 H 3.389605 7.960989 4.837557 6.929719 6.060492 43 H 2.135754 7.984218 4.096516 6.552614 4.572663 44 H 2.806490 5.154002 2.676844 3.641807 2.556951 45 H 4.104420 4.599068 3.786387 2.555046 3.024808 46 H 4.246073 7.405855 6.245117 2.639479 3.062180 47 H 4.424372 8.587221 6.821981 3.870947 2.512267 48 H 3.062521 7.870430 5.725282 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305446 0.000000 38 H 4.707935 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763467 4.299950 4.958049 2.472599 0.000000 41 H 8.202800 8.801672 10.082787 7.316146 5.416153 42 H 11.087535 12.242309 13.914789 11.558732 9.475765 43 H 9.723462 11.167148 13.133750 11.532020 9.223407 44 H 6.023866 7.103696 9.055074 8.290322 6.096531 45 H 4.826099 5.525918 7.338661 6.660624 4.587115 46 H 5.803121 6.868275 8.444912 6.372321 4.036984 47 H 5.371094 6.958216 8.858584 7.544113 5.157637 48 H 6.700426 8.105732 9.917367 8.081587 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986158 4.529480 0.000000 45 H 4.562594 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056325 4.762128 4.404015 47 H 4.891511 6.870246 5.982049 4.903854 4.822663 48 H 3.550620 5.129052 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594827411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000005 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2539. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3048 2475. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000156 0.000000635 0.000000236 2 9 0.000000303 0.000001069 0.000000648 3 9 -0.000000314 0.000000486 -0.000000055 4 8 -0.000000147 -0.000000004 -0.000000091 5 7 0.000000830 -0.000000309 0.000000651 6 7 0.000000391 -0.000000420 -0.000000041 7 7 0.000001209 -0.000000259 0.000000535 8 7 -0.000000351 0.000000043 -0.000000111 9 7 -0.000000473 -0.000002031 -0.000001141 10 6 0.000000826 -0.000000797 0.000000405 11 6 0.000000509 -0.000000247 0.000000642 12 6 0.000000571 0.000000302 0.000000398 13 6 0.000000040 0.000000362 0.000000151 14 6 -0.000000165 0.000000629 0.000000097 15 6 -0.000000546 0.000000786 -0.000000092 16 6 0.000000174 0.000000272 0.000000182 17 6 -0.000000080 0.000000149 0.000000088 18 6 -0.000000073 -0.000000048 -0.000000419 19 6 -0.000000383 -0.000001724 -0.000000943 20 6 -0.000000213 -0.000000544 -0.000000318 21 6 -0.000000098 -0.000000712 -0.000000321 22 6 -0.000000105 -0.000001117 -0.000000546 23 6 -0.000000348 -0.000001313 -0.000000748 24 6 -0.000000471 -0.000001141 -0.000000753 25 6 -0.000000362 -0.000000764 -0.000000594 26 6 -0.000000008 0.000000558 0.000000237 27 6 -0.000000165 0.000000425 0.000000075 28 6 -0.000000171 0.000000633 0.000000120 29 6 -0.000000042 0.000000996 0.000000361 30 6 0.000000134 0.000001123 0.000000544 31 6 0.000000202 0.000000888 0.000000451 32 1 0.000000925 -0.000001011 0.000000239 33 1 0.000000811 0.000000291 0.000000642 34 1 -0.000000150 -0.000000124 -0.000000152 35 1 -0.000000023 0.000000881 0.000000325 36 1 -0.000000028 0.000000130 0.000000048 37 1 0.000000055 -0.000000544 -0.000000187 38 1 -0.000000054 -0.000001236 -0.000000535 39 1 -0.000000597 -0.000001313 -0.000000923 40 1 -0.000000497 -0.000000613 -0.000000561 41 1 -0.000000251 0.000000145 -0.000000133 42 1 -0.000000046 0.000001137 0.000000406 43 1 0.000000245 0.000001400 0.000000724 44 1 0.000000583 0.000000406 0.000000589 45 1 0.000000455 0.000000031 0.000000308 46 1 -0.000000688 0.000000539 -0.000000288 47 1 -0.000000685 0.000000978 -0.000000113 48 1 -0.000000571 0.000000981 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000050 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 Trust test= 0.00D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.89337546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24918 0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 -0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 0.00000 0.00000 0.00000 0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D9 3.11118 0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 0.00000 0.00000 -0.00332 D11 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-0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.528560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976626 6.695421 2 9 0 -1.994690 10.815157 2.800200 3 9 0 2.387077 9.360047 -0.035988 4 8 0 1.081032 8.426378 4.479689 5 7 0 1.111800 11.204130 5.090493 6 7 0 2.122534 10.931636 5.940629 7 7 0 2.691102 12.623258 4.552748 8 7 0 -0.489727 7.380862 6.490457 9 7 0 3.765538 4.212359 11.970362 10 6 0 3.042675 11.807420 5.578800 11 6 0 1.467794 12.209656 4.272003 12 6 0 -0.110351 10.433933 5.116217 13 6 0 -0.055249 9.193682 4.184281 14 6 0 -1.352904 8.342863 4.379058 15 6 0 -1.366161 7.118963 3.456166 16 6 0 -1.476039 7.894207 5.808494 17 6 0 -2.183964 7.277353 8.050532 18 6 0 -0.864696 7.031784 7.769190 19 6 0 2.980427 4.692423 11.260084 20 6 0 0.122872 6.437169 8.679378 21 6 0 -0.115379 6.360289 10.059254 22 6 0 0.815473 5.786644 10.908686 23 6 0 2.015175 5.282119 10.387267 24 6 0 2.268683 5.360133 9.011573 25 6 0 1.328047 5.933141 8.170864 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185423 9.289386 1.978350 28 6 0 1.299990 9.719852 0.665843 29 6 0 0.336209 10.505672 0.054437 30 6 0 -0.782281 10.869044 0.796882 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000106 11.862382 6.079615 33 1 0 0.813056 12.606186 3.508463 34 1 0 0.897911 7.979762 5.329479 35 1 0 -2.211508 8.977337 4.142491 36 1 0 -2.733959 7.070002 8.957327 37 1 0 -1.029261 6.766975 10.479615 38 1 0 0.623756 5.734139 11.974934 39 1 0 3.197061 4.969487 8.608822 40 1 0 1.518893 5.987238 7.104931 41 1 0 1.958327 8.675355 2.423475 42 1 0 0.459791 10.823370 -0.974723 43 1 0 -1.569053 11.481934 0.371089 44 1 0 -0.941551 11.084405 4.839244 45 1 0 -0.251313 10.109636 6.148736 46 1 0 -0.485288 6.498878 3.638156 47 1 0 -2.260636 6.517198 3.635753 48 1 0 -1.365684 7.427311 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710051 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441389 3.879049 5.595335 2.844281 0.000000 6 N 5.931240 5.179517 6.185452 3.081459 1.348543 7 N 7.626792 5.319521 5.638925 4.495716 2.190271 8 N 2.553702 5.260921 7.401869 2.757459 4.375176 9 N 9.342804 12.683416 13.135878 9.004150 10.161682 10 C 7.211647 5.837829 6.159974 4.060484 2.081029 11 C 6.590647 4.012434 5.246345 3.808662 1.344522 12 C 4.083914 3.009984 5.825426 2.419677 1.444824 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712548 3.806204 5.595032 2.957311 5.049743 16 C 1.734623 4.225019 7.157536 2.930451 4.262397 17 C 1.713046 6.333866 9.519655 4.973066 5.919753 18 C 2.540638 6.346784 8.770156 4.068362 5.337642 19 C 8.183164 11.567597 12.236831 7.970187 9.162857 20 C 3.979676 7.629913 9.467177 4.744725 6.048305 21 C 4.695248 8.721899 10.824728 6.068910 7.046797 22 C 6.069246 9.946381 11.620028 6.954907 7.955397 23 C 6.759228 10.210637 11.198753 6.757105 7.996382 24 C 6.292590 9.301333 9.893012 5.599138 7.132009 25 C 4.977814 7.982398 8.956430 4.461168 6.108909 26 C 5.260879 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654736 28 C 7.588177 4.075548 1.343050 4.033167 4.670763 29 C 7.835391 3.614981 2.350891 4.945814 5.143077 30 C 6.922490 2.342247 3.607710 4.796000 4.704776 31 C 5.602183 1.352672 4.066159 3.684594 3.674993 32 H 7.998994 6.912946 6.801775 4.784023 3.123134 33 H 6.771955 3.404829 5.057478 4.299521 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240279 35 H 2.843563 2.286118 6.225202 3.355306 4.111166 36 H 2.447720 7.244509 10.599482 6.036817 6.843485 37 H 4.419105 8.734600 11.356641 6.573132 7.301720 38 H 6.765908 10.809660 12.669599 7.977215 8.806504 39 H 7.118194 9.739929 9.729636 5.785967 7.456388 40 H 4.922000 7.361031 7.944955 3.610128 5.607107 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112032 43 H 7.364211 2.554670 4.507669 5.765411 5.434788 44 H 4.146802 2.310692 6.149883 3.359350 2.072127 45 H 3.494270 3.840549 6.765633 2.719232 2.043495 46 H 4.204408 4.648734 5.471389 2.622364 5.176810 47 H 3.462212 4.386494 6.569985 3.940044 5.954572 48 H 4.608838 3.468011 4.877593 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442321 6.430793 0.000000 9 N 9.176374 11.265817 7.627323 0.000000 10 C 1.320824 1.357194 5.736148 9.952866 0.000000 11 C 2.201438 1.321502 5.663098 11.335833 2.085608 12 C 2.431695 3.599831 3.369526 10.035427 3.470161 13 C 3.293628 4.409105 2.965390 10.001753 4.286425 14 C 4.606400 5.891175 2.475586 10.044272 5.723954 15 C 5.734111 6.925398 3.169172 10.357327 6.776801 16 C 4.710963 6.426966 1.304380 8.888124 5.982038 17 C 6.029213 8.036135 2.305425 7.756020 7.344979 18 C 5.241758 7.365716 1.377540 6.858430 6.547675 19 C 8.243808 10.390871 6.482208 1.162479 9.105166 20 C 5.630242 7.867183 2.461140 5.389747 6.854081 21 C 6.547407 8.799018 3.730686 4.829850 7.727807 22 C 7.270554 9.521304 4.875021 3.508335 8.343732 23 C 7.190352 9.401639 5.085704 2.591206 8.170475 24 C 6.363467 8.533027 4.248317 3.508902 7.345101 25 C 5.530833 7.726988 2.867745 4.831009 6.645743 26 C 4.018066 4.363507 4.421553 11.335314 4.647515 27 C 4.390310 4.473176 5.177616 11.501022 4.770023 28 C 5.474337 5.047078 6.526875 12.814194 5.615340 29 C 6.166008 5.501318 7.202011 13.905227 6.287932 30 C 5.907622 5.408159 6.683547 13.778272 6.194963 31 C 4.902425 4.858707 5.358713 12.559586 5.424185 32 H 2.100209 2.150289 6.356997 9.658094 1.081901 33 H 3.230214 2.148926 6.155773 12.279138 3.145715 34 H 3.253731 5.037946 1.905804 8.155854 4.394671 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899146 8.925819 3.349426 7.712844 8.199212 37 H 6.919582 9.124960 4.072018 5.633692 8.124330 38 H 8.103898 10.335508 5.833612 3.490935 9.145843 39 H 6.619749 8.676861 4.888210 3.492330 7.480788 40 H 5.115375 7.205864 2.520778 5.645355 6.206892 41 H 4.181882 4.544964 4.920267 10.692399 4.576212 42 H 7.113264 6.226659 8.275346 14.906665 7.112545 43 H 6.704507 6.077649 7.445160 14.691757 6.963780 44 H 3.259602 3.955543 4.080059 10.965152 4.116279 45 H 2.520743 4.186081 2.760403 9.208925 3.749354 46 H 5.634844 6.959451 2.985555 9.629297 6.662825 47 H 6.634147 7.914832 3.468627 10.540056 7.738669 48 H 6.076895 6.932248 4.175803 11.318456 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379860 1.552341 0.000000 14 C 4.787472 2.541637 1.563887 0.000000 15 C 5.883200 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206957 4.782685 4.811615 3.912248 4.669270 18 C 6.669421 4.379717 4.263870 3.667461 4.342954 19 C 10.374494 8.959070 8.918725 8.913584 9.256461 20 C 7.386161 5.359536 5.275982 4.929740 5.473939 21 C 8.379367 6.405327 6.522809 6.142205 6.763196 22 C 9.258843 7.483792 7.588392 7.339765 7.878747 23 C 9.256719 7.670920 7.619975 7.537286 7.927648 24 C 8.367850 6.824738 6.587830 6.593388 6.867905 25 C 7.390215 5.626453 5.332680 5.231830 5.558175 26 C 3.299750 2.514497 1.523586 2.534748 2.994843 27 C 3.724051 3.582628 2.532698 3.619726 3.661319 28 C 4.385394 4.722796 3.806958 4.766751 4.653911 29 C 4.687421 5.081946 4.350881 5.121835 5.093095 30 C 4.351614 4.392888 3.848361 4.420316 4.634200 31 C 3.660615 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211540 6.628245 7.627538 33 H 1.081163 2.855913 3.585508 4.860581 5.904349 34 H 4.397161 2.661771 1.921872 2.470083 3.062074 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125455 5.740512 5.870901 4.948538 5.668866 37 H 8.625109 6.561784 6.816805 6.309117 7.040329 38 H 10.098508 8.346794 8.551243 8.271031 8.857026 39 H 8.615010 7.279933 6.928051 7.069140 7.210624 40 H 6.837147 5.136391 4.614044 4.607230 4.787256 41 H 4.018577 3.823988 2.724626 3.859937 3.813270 42 H 5.519601 6.129948 5.434746 6.172662 6.057186 43 H 4.996914 5.073693 4.697673 5.095519 5.347371 44 H 2.718988 1.091202 2.188457 2.810167 4.221129 45 H 3.299627 1.091391 2.176350 2.732536 4.175757 46 H 6.068713 4.220178 2.783012 2.168403 1.092503 47 H 6.834478 4.707050 3.511151 2.170146 1.092913 48 H 5.862983 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719455 3.025726 2.501354 3.715882 1.402402 22 C 5.975350 4.403167 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267237 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749204 10.281014 6.755766 27 C 4.868255 7.229968 6.544738 10.512122 7.359887 28 C 6.122596 8.522756 7.897412 11.846386 8.739472 29 C 6.573672 8.983921 8.545612 12.897762 9.538754 30 C 5.869175 8.214645 7.958922 12.719560 9.088155 31 C 4.527891 6.852968 6.606898 11.479947 7.760430 32 H 6.768167 7.946680 7.060853 8.904231 7.157139 33 H 5.721263 7.616363 7.214056 11.287727 8.079077 34 H 2.423306 4.170787 3.155572 7.093346 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215237 6.603769 2.939254 37 H 4.825933 2.737567 2.728297 4.581538 2.162645 38 H 6.862945 5.066136 4.646251 2.673963 3.406732 39 H 6.183339 5.881612 4.632053 2.674488 3.407301 40 H 3.779801 4.033573 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264779 9.746492 6.893090 42 H 7.638027 10.050815 9.622183 13.915193 10.609144 43 H 6.515045 8.776700 8.662093 13.614898 9.866100 44 H 3.376757 5.133186 5.001423 9.872514 6.121799 45 H 2.554183 3.920943 3.532037 8.118880 4.475620 46 H 2.763856 4.791721 4.182510 8.565527 5.078148 47 H 2.689340 4.480400 4.393035 9.430216 5.579039 48 H 3.434342 5.703700 5.399227 10.233805 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029958 9.070143 9.021930 7.912599 6.702602 27 C 8.693257 9.599843 9.351822 8.128882 7.044995 28 C 10.076016 10.982747 10.710325 9.465555 8.406266 29 C 10.839026 11.845406 11.699222 10.509106 9.368466 30 C 10.323040 11.429444 11.446177 10.350731 9.120977 31 C 8.969692 10.100005 10.178244 9.135221 7.873597 32 H 7.940263 8.389065 8.111454 7.339854 6.831480 33 H 9.098686 10.063273 10.119536 9.214573 8.156759 34 H 5.101002 5.995342 5.840101 4.722213 3.528051 35 H 6.800792 8.069977 8.397423 7.540837 6.166308 36 H 2.928292 4.248914 5.272146 5.287061 4.290788 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244083 9.036016 8.656747 7.381738 6.399177 42 H 11.916314 12.911643 12.736542 11.525847 10.407207 43 H 11.054635 12.213241 12.312929 11.263331 10.000939 44 H 7.088606 8.245698 8.555075 7.776967 6.541122 45 H 5.419247 6.517931 6.812271 6.091305 4.901682 46 H 6.433237 7.420234 7.299543 6.144486 4.914640 47 H 6.774077 7.930430 8.086466 7.124112 5.812659 48 H 7.825991 8.928261 8.927683 7.816093 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723144 2.395680 1.385001 32 H 5.616948 5.600279 6.417943 7.181056 7.194804 33 H 3.148166 3.671657 4.080259 4.070606 3.593804 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039805 4.996902 5.053598 4.100530 36 H 7.294815 8.306223 9.593913 10.024530 9.210571 37 H 8.335423 9.139961 10.509758 11.159153 10.518711 38 H 10.049556 10.624827 12.009944 12.843226 12.381156 39 H 8.134081 8.165254 9.447527 10.583539 10.567229 40 H 5.881366 6.107145 7.445951 8.457212 8.301741 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051227 45 H 3.459953 4.486551 5.711444 6.135349 5.431479 46 H 3.321367 3.651461 4.732498 5.438041 5.221052 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187463 3.923782 4.232161 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462102 0.000000 33 H 3.094465 4.161893 0.000000 34 H 4.431156 5.026038 4.972635 0.000000 35 H 2.829464 7.117589 4.766395 3.474561 0.000000 36 H 7.850878 8.751900 8.539366 5.213389 5.205144 37 H 9.141936 8.403434 9.278334 5.631052 6.814876 38 H 11.035651 9.149311 10.906053 7.019976 8.938915 39 H 9.429228 7.386052 9.487692 5.010183 8.078587 40 H 7.113783 6.459491 7.565928 2.740074 5.624289 41 H 3.368894 5.262448 4.235596 3.170677 4.520369 42 H 3.389605 7.960971 4.837580 6.929719 6.060491 43 H 2.135754 7.984205 4.096523 6.552614 4.572661 44 H 2.806491 5.154002 2.676834 3.641807 2.556949 45 H 4.104421 4.599071 3.786381 2.555046 3.024811 46 H 4.246076 7.405853 6.245136 2.639475 3.062180 47 H 4.424373 8.587220 6.821991 3.870946 2.512267 48 H 3.062524 7.870425 5.725299 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301635 4.959095 4.305496 0.000000 40 H 4.763454 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801647 10.082768 7.316176 5.416189 42 H 11.087534 12.242282 13.914768 11.558759 9.475794 43 H 9.723458 11.167117 13.133727 11.532044 9.223433 44 H 6.023850 7.103638 9.055032 8.290358 6.096576 45 H 4.826084 5.525857 7.338617 6.660663 4.587168 46 H 5.803127 6.868285 8.444920 6.372303 4.036960 47 H 5.371106 6.958241 8.858603 7.544089 5.157605 48 H 6.700433 8.105738 9.917371 8.081576 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477584 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772391 0.000000 46 H 3.490524 6.393203 6.056329 4.762126 4.404013 47 H 4.891514 6.870249 5.982050 4.903851 4.822663 48 H 3.550621 5.129055 4.541985 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594443772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000029 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000161 0.000000579 0.000000186 2 9 0.000000351 0.000001058 0.000000626 3 9 -0.000000318 0.000000474 -0.000000048 4 8 -0.000000072 -0.000000020 -0.000000039 5 7 0.000000582 0.000000195 0.000000225 6 7 0.000000873 -0.000000727 0.000000509 7 7 0.000000628 -0.000000557 0.000000490 8 7 0.000000022 -0.000000049 -0.000000028 9 7 -0.000000353 -0.000002098 -0.000001034 10 6 0.000000897 -0.000000608 0.000000347 11 6 0.000000964 0.000000027 0.000000335 12 6 0.000000291 0.000000110 0.000000370 13 6 0.000000034 0.000000240 0.000000136 14 6 -0.000000178 0.000000574 0.000000136 15 6 -0.000000559 0.000000833 -0.000000084 16 6 -0.000000553 0.000000608 -0.000000163 17 6 0.000000010 0.000000167 -0.000000043 18 6 -0.000000156 -0.000000231 0.000000175 19 6 -0.000000528 -0.000001632 -0.000001072 20 6 -0.000000225 -0.000000522 -0.000000438 21 6 -0.000000079 -0.000000717 -0.000000422 22 6 -0.000000236 -0.000001099 -0.000000521 23 6 -0.000000246 -0.000001363 -0.000000752 24 6 -0.000000397 -0.000001130 -0.000000753 25 6 -0.000000489 -0.000000685 -0.000000509 26 6 0.000000068 0.000000565 0.000000203 27 6 -0.000000144 0.000000420 0.000000055 28 6 -0.000000173 0.000000635 0.000000143 29 6 0.000000005 0.000000955 0.000000348 30 6 0.000000103 0.000001145 0.000000552 31 6 0.000000080 0.000000952 0.000000505 32 1 0.000000878 -0.000001054 0.000000263 33 1 0.000000912 0.000000167 0.000000808 34 1 -0.000000130 -0.000000106 -0.000000183 35 1 0.000000001 0.000000866 0.000000351 36 1 -0.000000038 0.000000138 0.000000004 37 1 0.000000056 -0.000000604 -0.000000175 38 1 -0.000000078 -0.000001267 -0.000000534 39 1 -0.000000578 -0.000001277 -0.000000935 40 1 -0.000000435 -0.000000594 -0.000000594 41 1 -0.000000274 0.000000146 -0.000000133 42 1 -0.000000058 0.000001145 0.000000397 43 1 0.000000247 0.000001407 0.000000713 44 1 0.000000576 0.000000440 0.000000620 45 1 0.000000465 -0.000000004 0.000000391 46 1 -0.000000668 0.000000526 -0.000000287 47 1 -0.000000664 0.000000993 -0.000000111 48 1 -0.000000572 0.000000975 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000053 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -2.73D-11 DEPred=-1.53D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.26529283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.027580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976629 6.695424 2 9 0 -1.994688 10.815163 2.800202 3 9 0 2.387067 9.360034 -0.035993 4 8 0 1.081031 8.426380 4.479690 5 7 0 1.111807 11.204131 5.090488 6 7 0 2.122537 10.931642 5.940632 7 7 0 2.691118 12.623244 4.552733 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765540 4.212361 11.970362 10 6 0 3.042683 11.807417 5.578796 11 6 0 1.467810 12.209645 4.271987 12 6 0 -0.110347 10.433938 5.116216 13 6 0 -0.055249 9.193685 4.184282 14 6 0 -1.352906 8.342869 4.379063 15 6 0 -1.366167 7.118969 3.456171 16 6 0 -1.476040 7.894214 5.808499 17 6 0 -2.183967 7.277353 8.050534 18 6 0 -0.864697 7.031786 7.769194 19 6 0 2.980428 4.692424 11.260085 20 6 0 0.122871 6.437170 8.679381 21 6 0 -0.115398 6.360250 10.059251 22 6 0 0.815454 5.786605 10.908683 23 6 0 2.015176 5.282119 10.387268 24 6 0 2.268701 5.360172 9.011580 25 6 0 1.328063 5.933180 8.170871 26 6 0 0.069020 9.646631 2.734898 27 6 0 1.185418 9.289381 1.978348 28 6 0 1.299983 9.719844 0.665839 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782283 10.869043 0.796882 31 6 0 -0.894951 10.438599 2.108466 32 1 0 4.000112 11.862381 6.079615 33 1 0 0.813077 12.606168 3.508439 34 1 0 0.897910 7.979766 5.329481 35 1 0 -2.211508 8.977345 4.142497 36 1 0 -2.733963 7.070000 8.957328 37 1 0 -1.029295 6.766903 10.479610 38 1 0 0.623723 5.734068 11.974926 39 1 0 3.197093 4.969558 8.608832 40 1 0 1.518924 5.987306 7.104942 41 1 0 1.958321 8.675348 2.423472 42 1 0 0.459784 10.823361 -0.974726 43 1 0 -1.569054 11.481935 0.371089 44 1 0 -0.941546 11.084412 4.839244 45 1 0 -0.251307 10.109644 6.148736 46 1 0 -0.485294 6.498882 3.638160 47 1 0 -2.260643 6.517205 3.635761 48 1 0 -1.365692 7.427316 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879049 5.595336 2.844278 0.000000 6 N 5.931245 5.179518 6.185464 3.081464 1.348543 7 N 7.626800 5.319521 5.638918 4.495707 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375176 9 N 9.342805 12.683417 13.135878 9.004151 10.161684 10 C 7.211653 5.837831 6.159981 4.060483 2.081029 11 C 6.590657 4.012434 5.246333 3.808651 1.344522 12 C 4.083921 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712543 3.806204 5.595029 2.957312 5.049742 16 C 1.734623 4.225019 7.157535 2.930452 4.262399 17 C 1.713046 6.333870 9.519654 4.973068 5.919762 18 C 2.540639 6.346787 8.770157 4.068365 5.337649 19 C 8.183165 11.567598 12.236831 7.970188 9.162859 20 C 3.979676 7.629916 9.467178 4.744727 6.048311 21 C 4.695247 8.721914 10.824740 6.068925 7.046831 22 C 6.069245 9.946394 11.620038 6.954919 7.955426 23 C 6.759229 10.210639 11.198753 6.757107 7.996385 24 C 6.292592 9.301324 9.893001 5.599126 7.131985 25 C 4.977816 7.982388 8.956419 4.461154 6.108883 26 C 5.260880 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648090 3.654737 28 C 7.588177 4.075548 1.343050 4.033168 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143077 30 C 6.922492 2.342247 3.607710 4.796000 4.704776 31 C 5.602185 1.352672 4.066159 3.684594 3.674993 32 H 7.998999 6.912947 6.801787 4.784025 3.123134 33 H 6.771967 3.404827 5.057453 4.299506 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240277 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244513 10.599482 6.036819 6.843496 37 H 4.419104 8.734627 11.356662 6.573157 7.301777 38 H 6.765907 10.809679 12.669616 7.977233 8.806549 39 H 7.118196 9.739911 9.729615 5.785944 7.456344 40 H 4.922003 7.361010 7.944930 3.610095 5.607052 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112032 43 H 7.364213 2.554670 4.507669 5.765411 5.434788 44 H 4.146810 2.310692 6.149884 3.359350 2.072128 45 H 3.494279 3.840548 6.765634 2.719231 2.043495 46 H 4.204404 4.648733 5.471384 2.622365 5.176809 47 H 3.462204 4.386495 6.569982 3.940045 5.954572 48 H 4.608834 3.468011 4.877590 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442322 6.430791 0.000000 9 N 9.176375 11.265814 7.627323 0.000000 10 C 1.320824 1.357194 5.736147 9.952865 0.000000 11 C 2.201438 1.321502 5.663096 11.335832 2.085608 12 C 2.431695 3.599831 3.369527 10.035430 3.470162 13 C 3.293632 4.409101 2.965390 10.001754 4.286426 14 C 4.606403 5.891172 2.475586 10.044273 5.723955 15 C 5.734115 6.925393 3.169173 10.357328 6.776802 16 C 4.710964 6.426965 1.304380 8.888125 5.982038 17 C 6.029220 8.036145 2.305425 7.756021 7.344987 18 C 5.241764 7.365721 1.377540 6.858431 6.547680 19 C 8.243810 10.390870 6.482208 1.162479 9.105166 20 C 5.630248 7.867187 2.461140 5.389747 6.854085 21 C 6.547443 8.799055 3.730689 4.829850 7.727845 22 C 7.270585 9.521337 4.875023 3.508335 8.343766 23 C 7.190356 9.401639 5.085705 2.591206 8.170477 24 C 6.363440 8.532993 4.248315 3.508902 7.345068 25 C 5.530803 7.726953 2.867742 4.831009 6.645708 26 C 4.018073 4.363502 4.421553 11.335314 4.647518 27 C 4.390320 4.473169 5.177616 11.501023 4.770028 28 C 5.474348 5.047072 6.526875 12.814195 5.615346 29 C 6.166016 5.501313 7.202011 13.905228 6.287937 30 C 5.907627 5.408157 6.683547 13.778272 6.194967 31 C 4.902430 4.858705 5.358713 12.559587 5.424188 32 H 2.100209 2.150289 6.356996 9.658093 1.081901 33 H 3.230214 2.148926 6.155770 12.279137 3.145715 34 H 3.253734 5.037938 1.905805 8.155854 4.394670 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899154 8.925832 3.349426 7.712848 8.199221 37 H 6.919641 9.125025 4.072025 5.633691 8.124394 38 H 8.103945 10.335561 5.833616 3.490935 9.145896 39 H 6.619699 8.676800 4.888206 3.492330 7.480727 40 H 5.115314 7.205796 2.520771 5.645355 6.206824 41 H 4.181894 4.544956 4.920267 10.692400 4.576217 42 H 7.113272 6.226655 8.275346 14.906665 7.112551 43 H 6.704511 6.077648 7.445160 14.691758 6.963783 44 H 3.259601 3.955546 4.080060 10.965154 4.116279 45 H 2.520739 4.186082 2.760404 9.208928 3.749352 46 H 5.634849 6.959443 2.985557 9.629298 6.662825 47 H 6.634150 7.914827 3.468627 10.540055 7.738669 48 H 6.076901 6.932243 4.175804 11.318457 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965564 2.518998 1.503243 2.479218 17 C 7.206968 4.782693 4.811618 3.912248 4.669266 18 C 6.669427 4.379723 4.263873 3.667462 4.342953 19 C 10.374494 8.959073 8.918726 8.913585 9.256461 20 C 7.386166 5.359542 5.275985 4.929740 5.473938 21 C 8.379403 6.405354 6.522825 6.142210 6.763190 22 C 9.258873 7.483815 7.588405 7.339769 7.878743 23 C 9.256721 7.670924 7.619977 7.537287 7.927648 24 C 8.367821 6.824722 6.587820 6.593385 6.867910 25 C 7.390185 5.626435 5.332668 5.231826 5.558180 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724039 3.582629 2.532698 3.619725 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653908 29 C 4.687411 5.081946 4.350881 5.121835 5.093093 30 C 4.351608 4.392888 3.848361 4.420315 4.634199 31 C 3.660610 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628246 7.627540 33 H 1.081162 2.855913 3.585498 4.860575 5.904337 34 H 4.397152 2.661770 1.921872 2.470083 3.062075 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870904 4.948537 5.668861 37 H 8.625170 6.561830 6.816832 6.309126 7.040321 38 H 10.098556 8.346828 8.551263 8.271036 8.857019 39 H 8.614958 7.279902 6.928031 7.069134 7.210632 40 H 6.837086 5.136350 4.614016 4.607223 4.787268 41 H 4.018565 3.823989 2.724626 3.859935 3.813267 42 H 5.519592 6.129948 5.434746 6.172661 6.057184 43 H 4.996910 5.073692 4.697673 5.095519 5.347371 44 H 2.718993 1.091202 2.188457 2.810168 4.221129 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068703 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594643 2.534335 1.468774 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281015 6.755769 27 C 4.868255 7.229969 6.544739 10.512122 7.359888 28 C 6.122595 8.522756 7.897413 11.846387 8.739473 29 C 6.573672 8.983922 8.545614 12.897763 9.538756 30 C 5.869175 8.214647 7.958924 12.719561 9.088157 31 C 4.527892 6.852971 6.606900 11.479948 7.760433 32 H 6.768168 7.946687 7.060856 8.904230 7.157143 33 H 5.721262 7.616375 7.214062 11.287726 8.079082 34 H 2.423307 4.170789 3.155575 7.093347 3.768570 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825939 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881616 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746492 6.893091 42 H 7.638027 10.050816 9.622184 13.915194 10.609145 43 H 6.515046 8.776702 8.662096 13.614899 9.866102 44 H 3.376759 5.133195 5.001429 9.872517 6.121805 45 H 2.554185 3.920954 3.532045 8.118883 4.475627 46 H 2.763856 4.791716 4.182508 8.565528 5.078147 47 H 2.689339 4.480393 4.393031 9.430215 5.579036 48 H 3.434342 5.703696 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070155 9.021932 7.912588 6.702590 27 C 8.693269 9.599854 9.351823 8.128870 7.044983 28 C 10.076029 10.982758 10.710326 9.465544 8.406254 29 C 10.839039 11.845417 11.699223 10.509095 9.368455 30 C 10.323054 11.429456 11.446179 10.350721 9.120966 31 C 8.969706 10.100018 10.178246 9.135212 7.873586 32 H 7.940301 8.389100 8.111455 7.339818 6.831444 33 H 9.098720 10.063303 10.119537 9.214546 8.156731 34 H 5.101015 5.995353 5.840103 4.722202 3.528038 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244095 9.036027 8.656748 7.381726 6.399165 42 H 11.916327 12.911654 12.736543 11.525837 10.407196 43 H 11.054649 12.213253 12.312931 11.263322 10.000929 44 H 7.088632 8.245720 8.555079 7.776953 6.541105 45 H 5.419276 6.517955 6.812275 6.091289 4.901662 46 H 6.433231 7.420229 7.299543 6.144493 4.914648 47 H 6.774063 7.930418 8.086464 7.124121 5.812669 48 H 7.825988 8.928258 8.927684 7.816097 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616953 5.600288 6.417953 7.181065 7.194810 33 H 3.148149 3.671634 4.080235 4.070585 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294817 8.306224 9.593913 10.024531 9.210573 37 H 8.335448 9.139984 10.509781 11.159176 10.518736 38 H 10.049575 10.624845 12.009961 12.843244 12.381175 39 H 8.134061 8.165233 9.447506 10.583519 10.567210 40 H 5.881340 6.107119 7.445926 8.457189 8.301719 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321365 3.651457 4.732493 5.438038 5.221050 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462106 0.000000 33 H 3.094453 4.161893 0.000000 34 H 4.431156 5.026038 4.972623 0.000000 35 H 2.829464 7.117590 4.766393 3.474561 0.000000 36 H 7.850881 8.751909 8.539381 5.213391 5.205143 37 H 9.141961 8.403499 9.278393 5.631074 6.814887 38 H 11.035670 9.149367 10.906100 7.019992 8.938922 39 H 9.429209 7.385986 9.487642 5.010164 8.078581 40 H 7.113760 6.459420 7.565870 2.740040 5.624281 41 H 3.368894 5.262458 4.235573 3.170677 4.520368 42 H 3.389605 7.960980 4.837559 6.929719 6.060491 43 H 2.135754 7.984210 4.096513 6.552614 4.572662 44 H 2.806491 5.154002 2.676842 3.641806 2.556950 45 H 4.104421 4.599069 3.786386 2.555045 3.024811 46 H 4.246075 7.405855 6.245121 2.639477 3.062180 47 H 4.424373 8.587222 6.821982 3.870946 2.512267 48 H 3.062523 7.870429 5.725285 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763465 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801669 10.082785 7.316154 5.416161 42 H 11.087535 12.242305 13.914786 11.558739 9.475772 43 H 9.723460 11.167142 13.133746 11.532026 9.223413 44 H 6.023859 7.103683 9.055065 8.290329 6.096539 45 H 4.826096 5.525908 7.338653 6.660632 4.587125 46 H 5.803123 6.868276 8.444912 6.372314 4.036977 47 H 5.371097 6.958220 8.858586 7.544105 5.157628 48 H 6.700428 8.105733 9.917366 8.081583 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772391 0.000000 46 H 3.490519 6.393200 6.056327 4.762127 4.404014 47 H 4.891511 6.870247 5.982050 4.903852 4.822664 48 H 3.550619 5.129053 4.541984 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594142895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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 1840. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2855 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1840. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2855 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000017 0.000000587 0.000000254 2 9 0.000000288 0.000001074 0.000000660 3 9 -0.000000349 0.000000498 -0.000000034 4 8 -0.000000139 0.000000002 -0.000000144 5 7 0.000000466 -0.000000298 0.000000389 6 7 0.000000676 -0.000000495 0.000000321 7 7 0.000000987 -0.000000477 0.000000567 8 7 -0.000000189 0.000000041 -0.000000241 9 7 -0.000000504 -0.000002012 -0.000001168 10 6 0.000000801 -0.000000624 0.000000180 11 6 0.000000986 0.000000040 0.000000699 12 6 0.000000468 0.000000103 0.000000382 13 6 0.000000063 0.000000387 0.000000196 14 6 -0.000000106 0.000000636 0.000000168 15 6 -0.000000543 0.000000760 -0.000000091 16 6 -0.000000078 0.000000310 0.000000146 17 6 -0.000000116 0.000000175 0.000000000 18 6 -0.000000239 -0.000000074 -0.000000206 19 6 -0.000000307 -0.000001773 -0.000000877 20 6 -0.000000187 -0.000000519 -0.000000336 21 6 -0.000000083 -0.000000744 -0.000000278 22 6 -0.000000104 -0.000001110 -0.000000569 23 6 -0.000000411 -0.000001273 -0.000000764 24 6 -0.000000480 -0.000001138 -0.000000763 25 6 -0.000000294 -0.000000796 -0.000000588 26 6 -0.000000002 0.000000554 0.000000261 27 6 -0.000000118 0.000000410 0.000000032 28 6 -0.000000163 0.000000632 0.000000086 29 6 -0.000000042 0.000000988 0.000000379 30 6 0.000000169 0.000001114 0.000000508 31 6 0.000000159 0.000000932 0.000000431 32 1 0.000000876 -0.000001035 0.000000245 33 1 0.000000778 0.000000253 0.000000649 34 1 -0.000000166 -0.000000127 -0.000000123 35 1 -0.000000016 0.000000886 0.000000319 36 1 -0.000000011 0.000000134 0.000000050 37 1 0.000000037 -0.000000546 -0.000000195 38 1 -0.000000054 -0.000001251 -0.000000548 39 1 -0.000000596 -0.000001294 -0.000000917 40 1 -0.000000497 -0.000000595 -0.000000585 41 1 -0.000000248 0.000000144 -0.000000120 42 1 -0.000000048 0.000001133 0.000000419 43 1 0.000000248 0.000001396 0.000000733 44 1 0.000000587 0.000000454 0.000000565 45 1 0.000000472 0.000000034 0.000000346 46 1 -0.000000694 0.000000545 -0.000000290 47 1 -0.000000689 0.000000974 -0.000000114 48 1 -0.000000571 0.000000987 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000598 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 0.000000029 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 2.36D-11 DEPred=-1.03D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.29371373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 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2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 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-0.00000 0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000015 0.000004 NO Predicted change in Energy=-4.385447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976628 6.695422 2 9 0 -1.994689 10.815159 2.800201 3 9 0 2.387074 9.360042 -0.035989 4 8 0 1.081032 8.426379 4.479689 5 7 0 1.111802 11.204131 5.090491 6 7 0 2.122535 10.931640 5.940630 7 7 0 2.691107 12.623254 4.552742 8 7 0 -0.489728 7.380864 6.490459 9 7 0 3.765539 4.212358 11.970361 10 6 0 3.042677 11.807421 5.578798 11 6 0 1.467799 12.209652 4.271997 12 6 0 -0.110349 10.433935 5.116217 13 6 0 -0.055249 9.193683 4.184281 14 6 0 -1.352905 8.342865 4.379060 15 6 0 -1.366163 7.118965 3.456168 16 6 0 -1.476040 7.894209 5.808496 17 6 0 -2.183965 7.277354 8.050533 18 6 0 -0.864696 7.031785 7.769192 19 6 0 2.980427 4.692422 11.260084 20 6 0 0.122872 6.437169 8.679379 21 6 0 -0.115385 6.360276 10.059253 22 6 0 0.815466 5.786630 10.908685 23 6 0 2.015175 5.282118 10.387267 24 6 0 2.268688 5.360145 9.011575 25 6 0 1.328052 5.933154 8.170866 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185421 9.289384 1.978349 28 6 0 1.299988 9.719849 0.665842 29 6 0 0.336208 10.505669 0.054437 30 6 0 -0.782281 10.869043 0.796882 31 6 0 -0.894950 10.438598 2.108466 32 1 0 4.000107 11.862385 6.079614 33 1 0 0.813062 12.606179 3.508453 34 1 0 0.897910 7.979764 5.329480 35 1 0 -2.211508 8.977340 4.142493 36 1 0 -2.733960 7.070003 8.957328 37 1 0 -1.029272 6.766950 10.479614 38 1 0 0.623746 5.734114 11.974931 39 1 0 3.197071 4.969510 8.608824 40 1 0 1.518903 5.987260 7.104934 41 1 0 1.958326 8.675352 2.423475 42 1 0 0.459789 10.823366 -0.974723 43 1 0 -1.569053 11.481934 0.371089 44 1 0 -0.941550 11.084407 4.839244 45 1 0 -0.251311 10.109639 6.148736 46 1 0 -0.485290 6.498880 3.638157 47 1 0 -2.260638 6.517200 3.635756 48 1 0 -1.365686 7.427313 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916353 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441391 3.879048 5.595335 2.844280 0.000000 6 N 5.931242 5.179517 6.185457 3.081462 1.348543 7 N 7.626794 5.319520 5.638922 4.495713 2.190271 8 N 2.553702 5.260921 7.401868 2.757459 4.375177 9 N 9.342805 12.683416 13.135877 9.004150 10.161684 10 C 7.211649 5.837829 6.159976 4.060485 2.081029 11 C 6.590650 4.012433 5.246341 3.808659 1.344522 12 C 4.083916 3.009983 5.825426 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712547 3.806204 5.595031 2.957311 5.049743 16 C 1.734623 4.225019 7.157536 2.930452 4.262398 17 C 1.713046 6.333867 9.519655 4.973066 5.919756 18 C 2.540638 6.346785 8.770156 4.068363 5.337645 19 C 8.183164 11.567597 12.236830 7.970187 9.162859 20 C 3.979676 7.629914 9.467177 4.744725 6.048308 21 C 4.695248 8.721904 10.824732 6.068915 7.046809 22 C 6.069246 9.946386 11.620031 6.954911 7.955408 23 C 6.759228 10.210638 11.198752 6.757105 7.996384 24 C 6.292591 9.301329 9.893008 5.599134 7.132002 25 C 4.977814 7.982395 8.956426 4.461163 6.108901 26 C 5.260879 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648089 3.654736 28 C 7.588177 4.075548 1.343050 4.033167 4.670763 29 C 7.835391 3.614981 2.350891 4.945814 5.143077 30 C 6.922491 2.342247 3.607710 4.796000 4.704775 31 C 5.602184 1.352672 4.066159 3.684594 3.674992 32 H 7.998996 6.912946 6.801779 4.784025 3.123134 33 H 6.771958 3.404827 5.057469 4.299516 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240279 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244510 10.599482 6.036818 6.843488 37 H 4.419105 8.734609 11.356648 6.573141 7.301740 38 H 6.765908 10.809667 12.669605 7.977220 8.806520 39 H 7.118195 9.739922 9.729628 5.785958 7.456374 40 H 4.922001 7.361023 7.944946 3.610116 5.607090 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112031 43 H 7.364211 2.554670 4.507669 5.765411 5.434787 44 H 4.146803 2.310692 6.149884 3.359350 2.072128 45 H 3.494273 3.840549 6.765634 2.719231 2.043495 46 H 4.204408 4.648734 5.471387 2.622364 5.176810 47 H 3.462210 4.386494 6.569984 3.940044 5.954572 48 H 4.608837 3.468011 4.877591 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442323 6.430794 0.000000 9 N 9.176376 11.265818 7.627323 0.000000 10 C 1.320824 1.357194 5.736150 9.952869 0.000000 11 C 2.201438 1.321502 5.663098 11.335835 2.085608 12 C 2.431695 3.599831 3.369526 10.035429 3.470162 13 C 3.293630 4.409103 2.965390 10.001753 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723955 15 C 5.734113 6.925396 3.169172 10.357327 6.776802 16 C 4.710965 6.426966 1.304380 8.888125 5.982039 17 C 6.029216 8.036138 2.305425 7.756020 7.344983 18 C 5.241761 7.365719 1.377540 6.858430 6.547679 19 C 8.243810 10.390873 6.482208 1.162479 9.105168 20 C 5.630246 7.867186 2.461140 5.389747 6.854084 21 C 6.547421 8.799032 3.730687 4.829850 7.727822 22 C 7.270566 9.521317 4.875022 3.508335 8.343745 23 C 7.190355 9.401641 5.085704 2.591206 8.170478 24 C 6.363460 8.533017 4.248316 3.508902 7.345092 25 C 5.530825 7.726978 2.867744 4.831009 6.645733 26 C 4.018069 4.363504 4.421553 11.335313 4.647516 27 C 4.390314 4.473173 5.177616 11.501022 4.770025 28 C 5.474341 5.047075 6.526875 12.814194 5.615342 29 C 6.166010 5.501315 7.202011 13.905227 6.287933 30 C 5.907623 5.408157 6.683547 13.778272 6.194964 31 C 4.902427 4.858705 5.358713 12.559586 5.424186 32 H 2.100209 2.150289 6.356999 9.658097 1.081901 33 H 3.230214 2.148926 6.155772 12.279139 3.145715 34 H 3.253734 5.037944 1.905805 8.155854 4.394672 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899149 8.925824 3.349426 7.712846 8.199215 37 H 6.919603 9.124983 4.072021 5.633692 8.124353 38 H 8.103915 10.335527 5.833613 3.490935 9.145863 39 H 6.619735 8.676843 4.888208 3.492330 7.480770 40 H 5.115356 7.205843 2.520775 5.645355 6.206872 41 H 4.181887 4.544962 4.920267 10.692399 4.576214 42 H 7.113266 6.226656 8.275346 14.906664 7.112546 43 H 6.704508 6.077647 7.445160 14.691757 6.963780 44 H 3.259602 3.955544 4.080059 10.965153 4.116279 45 H 2.520742 4.186082 2.760404 9.208926 3.749353 46 H 5.634847 6.959449 2.985555 9.629296 6.662826 47 H 6.634149 7.914830 3.468626 10.540055 7.738669 48 H 6.076898 6.932246 4.175803 11.318456 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379858 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206961 4.782687 4.811616 3.912248 4.669269 18 C 6.669424 4.379719 4.263871 3.667461 4.342954 19 C 10.374495 8.959072 8.918725 8.913584 9.256460 20 C 7.386163 5.359538 5.275983 4.929740 5.473939 21 C 8.379380 6.405336 6.522814 6.142207 6.763194 22 C 9.258854 7.483800 7.588396 7.339766 7.878746 23 C 9.256721 7.670922 7.619975 7.537286 7.927647 24 C 8.367842 6.824733 6.587826 6.593386 6.867906 25 C 7.390206 5.626447 5.332675 5.231828 5.558176 26 C 3.299747 2.514497 1.523586 2.534748 2.994842 27 C 3.724047 3.582629 2.532698 3.619725 3.661318 28 C 4.385389 4.722796 3.806959 4.766751 4.653910 29 C 4.687416 5.081946 4.350881 5.121835 5.093094 30 C 4.351611 4.392888 3.848361 4.420316 4.634200 31 C 3.660613 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628246 7.627539 33 H 1.081162 2.855913 3.585504 4.860578 5.904344 34 H 4.397158 2.661771 1.921872 2.470083 3.062074 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125460 5.740514 5.870901 4.948538 5.668865 37 H 8.625130 6.561800 6.816814 6.309120 7.040327 38 H 10.098525 8.346806 8.551250 8.271032 8.857024 39 H 8.614994 7.279922 6.928044 7.069137 7.210626 40 H 6.837127 5.136377 4.614034 4.607227 4.787259 41 H 4.018573 3.823988 2.724626 3.859936 3.813269 42 H 5.519597 6.129948 5.434746 6.172661 6.057185 43 H 4.996912 5.073693 4.697673 5.095519 5.347371 44 H 2.718990 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732536 4.175758 46 H 6.068709 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862980 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860725 6.240624 5.749205 10.281014 6.755767 27 C 4.868255 7.229968 6.544738 10.512121 7.359887 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983921 8.545612 12.897762 9.538754 30 C 5.869175 8.214645 7.958923 12.719560 9.088155 31 C 4.527891 6.852969 6.606899 11.479947 7.760431 32 H 6.768169 7.946684 7.060856 8.904234 7.157143 33 H 5.721263 7.616367 7.214059 11.287728 8.079079 34 H 2.423306 4.170787 3.155573 7.093346 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825936 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881614 4.632053 2.674488 3.407301 40 H 3.779800 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746491 6.893090 42 H 7.638027 10.050815 9.622183 13.915193 10.609144 43 H 6.515045 8.776700 8.662094 13.614898 9.866101 44 H 3.376757 5.133188 5.001424 9.872515 6.121801 45 H 2.554184 3.920947 3.532040 8.118882 4.475623 46 H 2.763856 4.791719 4.182509 8.565526 5.078148 47 H 2.689340 4.480398 4.393034 9.430215 5.579037 48 H 3.434342 5.703699 5.399227 10.233804 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029963 9.070147 9.021930 7.912595 6.702597 27 C 8.693261 9.599846 9.351822 8.128877 7.044990 28 C 10.076020 10.982750 10.710325 9.465551 8.406262 29 C 10.839030 11.845409 11.699222 10.509102 9.368462 30 C 10.323045 11.429448 11.446178 10.350727 9.120973 31 C 8.969696 10.100009 10.178245 9.135218 7.873593 32 H 7.940278 8.389080 8.111458 7.339845 6.831471 33 H 9.098698 10.063284 10.119537 9.214565 8.156750 34 H 5.101006 5.995345 5.840101 4.722209 3.528046 35 H 6.800794 8.069978 8.397423 7.540836 6.166307 36 H 2.928291 4.248914 5.272148 5.287064 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244087 9.036019 8.656747 7.381733 6.399173 42 H 11.916318 12.911646 12.736541 11.525843 10.407203 43 H 11.054640 12.213245 12.312930 11.263328 10.000935 44 H 7.088615 8.245705 8.555077 7.776962 6.541116 45 H 5.419257 6.517939 6.812273 6.091300 4.901675 46 H 6.433235 7.420232 7.299542 6.144487 4.914642 47 H 6.774072 7.930426 8.086465 7.124114 5.812661 48 H 7.825990 8.928260 8.927683 7.816094 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616949 5.600282 6.417946 7.181058 7.194805 33 H 3.148160 3.671648 4.080250 4.070597 3.593797 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294816 8.306223 9.593913 10.024530 9.210572 37 H 8.335431 9.139969 10.509766 11.159161 10.518719 38 H 10.049562 10.624833 12.009949 12.843232 12.381162 39 H 8.134073 8.165246 9.447519 10.583531 10.567222 40 H 5.881357 6.107136 7.445942 8.457204 8.301733 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321367 3.651459 4.732496 5.438040 5.221052 47 H 4.004022 4.723063 5.635193 5.956286 5.402155 48 H 2.662843 3.187462 3.923781 4.232160 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462103 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026040 4.972631 0.000000 35 H 2.829464 7.117590 4.766393 3.474561 0.000000 36 H 7.850879 8.751904 8.539371 5.213389 5.205144 37 H 9.141945 8.403458 9.278355 5.631059 6.814880 38 H 11.035658 9.149332 10.906070 7.019981 8.938918 39 H 9.429221 7.386034 9.487676 5.010176 8.078585 40 H 7.113775 6.459470 7.565909 2.740062 5.624286 41 H 3.368894 5.262452 4.235588 3.170677 4.520369 42 H 3.389605 7.960973 4.837571 6.929719 6.060491 43 H 2.135754 7.984206 4.096517 6.552614 4.572661 44 H 2.806491 5.154002 2.676837 3.641806 2.556949 45 H 4.104421 4.599070 3.786383 2.555046 3.024812 46 H 4.246076 7.405855 6.245130 2.639476 3.062180 47 H 4.424373 8.587222 6.821987 3.870946 2.512267 48 H 3.062523 7.870427 5.725293 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305462 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301639 4.959095 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801654 10.082773 7.316168 5.416179 42 H 11.087534 12.242289 13.914773 11.558751 9.475786 43 H 9.723458 11.167126 13.133733 11.532037 9.223426 44 H 6.023852 7.103653 9.055043 8.290348 6.096563 45 H 4.826088 5.525874 7.338630 6.660653 4.587153 46 H 5.803126 6.868282 8.444917 6.372306 4.036964 47 H 5.371103 6.958234 8.858597 7.544093 5.157612 48 H 6.700432 8.105737 9.917369 8.081577 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490522 6.393202 6.056328 4.762126 4.404014 47 H 4.891513 6.870248 5.982050 4.903851 4.822664 48 H 3.550620 5.129055 4.541984 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594108839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2518 513. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000000 0.000000609 0.000000197 2 9 0.000000346 0.000001062 0.000000624 3 9 -0.000000303 0.000000473 -0.000000063 4 8 -0.000000113 -0.000000009 -0.000000042 5 7 0.000000709 0.000000012 0.000000388 6 7 0.000000667 -0.000000558 0.000000259 7 7 0.000000894 -0.000000406 0.000000477 8 7 -0.000000142 -0.000000005 -0.000000046 9 7 -0.000000441 -0.000002046 -0.000001113 10 6 0.000000847 -0.000000758 0.000000441 11 6 0.000000709 -0.000000145 0.000000469 12 6 0.000000430 0.000000209 0.000000397 13 6 0.000000043 0.000000308 0.000000132 14 6 -0.000000181 0.000000601 0.000000115 15 6 -0.000000548 0.000000812 -0.000000098 16 6 -0.000000218 0.000000467 0.000000022 17 6 -0.000000000 0.000000149 0.000000008 18 6 -0.000000090 -0.000000163 -0.000000089 19 6 -0.000000280 -0.000001786 -0.000000849 20 6 -0.000000215 -0.000000545 -0.000000369 21 6 -0.000000113 -0.000000697 -0.000000472 22 6 -0.000000324 -0.000001058 -0.000000484 23 6 -0.000000327 -0.000001318 -0.000000787 24 6 -0.000000405 -0.000001107 -0.000000905 25 6 -0.000000508 -0.000000673 -0.000000557 26 6 0.000000033 0.000000568 0.000000184 27 6 -0.000000191 0.000000432 0.000000091 28 6 -0.000000162 0.000000621 0.000000159 29 6 -0.000000021 0.000000979 0.000000340 30 6 0.000000096 0.000001140 0.000000569 31 6 0.000000161 0.000000895 0.000000509 32 1 0.000000917 -0.000001034 0.000000262 33 1 0.000000861 0.000000222 0.000000720 34 1 -0.000000138 -0.000000111 -0.000000182 35 1 -0.000000008 0.000000867 0.000000336 36 1 -0.000000037 0.000000133 0.000000024 37 1 0.000000065 -0.000000606 -0.000000182 38 1 -0.000000066 -0.000001282 -0.000000500 39 1 -0.000000545 -0.000001289 -0.000000921 40 1 -0.000000450 -0.000000591 -0.000000548 41 1 -0.000000268 0.000000148 -0.000000140 42 1 -0.000000052 0.000001144 0.000000390 43 1 0.000000244 0.000001409 0.000000713 44 1 0.000000582 0.000000417 0.000000616 45 1 0.000000469 0.000000020 0.000000334 46 1 -0.000000681 0.000000532 -0.000000288 47 1 -0.000000675 0.000000986 -0.000000112 48 1 -0.000000573 0.000000973 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000597 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 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -6.14D-11 DEPred=-4.39D-12 R= 1.40D+01 Trust test= 1.40D+01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.40880730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 -0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 0.00000 0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.404028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976628 6.695424 2 9 0 -1.994688 10.815165 2.800202 3 9 0 2.387064 9.360029 -0.035995 4 8 0 1.081030 8.426381 4.479689 5 7 0 1.111810 11.204130 5.090488 6 7 0 2.122537 10.931641 5.940634 7 7 0 2.691126 12.623237 4.552732 8 7 0 -0.489728 7.380872 6.490463 9 7 0 3.765542 4.212364 11.970363 10 6 0 3.042686 11.807413 5.578798 11 6 0 1.467817 12.209640 4.271985 12 6 0 -0.110346 10.433940 5.116215 13 6 0 -0.055250 9.193686 4.184282 14 6 0 -1.352907 8.342871 4.379064 15 6 0 -1.366170 7.118971 3.456172 16 6 0 -1.476040 7.894216 5.808500 17 6 0 -2.183968 7.277351 8.050533 18 6 0 -0.864698 7.031786 7.769194 19 6 0 2.980430 4.692427 11.260085 20 6 0 0.122871 6.437171 8.679381 21 6 0 -0.115404 6.360238 10.059250 22 6 0 0.815448 5.786593 10.908681 23 6 0 2.015176 5.282121 10.387269 24 6 0 2.268707 5.360187 9.011582 25 6 0 1.328069 5.933194 8.170874 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185416 9.289379 1.978347 28 6 0 1.299980 9.719841 0.665838 29 6 0 0.336202 10.505663 0.054434 30 6 0 -0.782285 10.869043 0.796881 31 6 0 -0.894952 10.438600 2.108466 32 1 0 4.000114 11.862376 6.079618 33 1 0 0.813087 12.606163 3.508434 34 1 0 0.897909 7.979767 5.329481 35 1 0 -2.211509 8.977348 4.142499 36 1 0 -2.733964 7.069998 8.957327 37 1 0 -1.029307 6.766879 10.479607 38 1 0 0.623713 5.734047 11.974923 39 1 0 3.197104 4.969583 8.608835 40 1 0 1.518934 5.987329 7.104946 41 1 0 1.958319 8.675346 2.423471 42 1 0 0.459781 10.823358 -0.974727 43 1 0 -1.569055 11.481935 0.371088 44 1 0 -0.941544 11.084415 4.839243 45 1 0 -0.251307 10.109646 6.148735 46 1 0 -0.485297 6.498884 3.638160 47 1 0 -2.260646 6.517207 3.635763 48 1 0 -1.365696 7.427318 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634438 4.241110 4.792580 0.000000 5 N 5.441399 3.879050 5.595338 2.844277 0.000000 6 N 5.931246 5.179519 6.185469 3.081465 1.348543 7 N 7.626803 5.319524 5.638918 4.495703 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375175 9 N 9.342806 12.683418 13.135878 9.004151 10.161681 10 C 7.211654 5.837833 6.159986 4.060481 2.081029 11 C 6.590661 4.012436 5.246331 3.808647 1.344522 12 C 4.083924 3.009982 5.825427 2.419676 1.444825 13 C 4.031223 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874924 2.437448 3.842884 15 C 3.712542 3.806204 5.595028 2.957313 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262399 17 C 1.713046 6.333872 9.519654 4.973068 5.919764 18 C 2.540639 6.346788 8.770156 4.068365 5.337649 19 C 8.183166 11.567599 12.236830 7.970188 9.162857 20 C 3.979676 7.629917 9.467177 4.744727 6.048310 21 C 4.695247 8.721918 10.824743 6.068929 7.046839 22 C 6.069245 9.946398 11.620041 6.954923 7.955433 23 C 6.759229 10.210640 11.198753 6.757107 7.996383 24 C 6.292593 9.301320 9.892997 5.599122 7.131974 25 C 4.977816 7.982385 8.956414 4.461149 6.108871 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648090 3.654738 28 C 7.588177 4.075548 1.343050 4.033168 4.670765 29 C 7.835391 3.614981 2.350891 4.945814 5.143079 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674994 32 H 7.998999 6.912950 6.801793 4.784024 3.123134 33 H 6.771972 3.404829 5.057446 4.299501 2.134907 34 H 4.096823 4.775337 5.736814 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111166 36 H 2.447718 7.244514 10.599481 6.036820 6.843498 37 H 4.419103 8.734635 11.356668 6.573164 7.301793 38 H 6.765907 10.809685 12.669622 7.977238 8.806560 39 H 7.118197 9.739905 9.729608 5.785937 7.456326 40 H 4.922005 7.361003 7.944922 3.610084 5.607032 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364214 2.554670 4.507669 5.765411 5.434790 44 H 4.146815 2.310691 6.149884 3.359350 2.072128 45 H 3.494282 3.840548 6.765635 2.719231 2.043495 46 H 4.204403 4.648733 5.471382 2.622365 5.176809 47 H 3.462201 4.386495 6.569980 3.940045 5.954571 48 H 4.608832 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442320 6.430788 0.000000 9 N 9.176371 11.265807 7.627324 0.000000 10 C 1.320824 1.357194 5.736144 9.952858 0.000000 11 C 2.201438 1.321502 5.663094 11.335828 2.085608 12 C 2.431695 3.599831 3.369527 10.035430 3.470162 13 C 3.293633 4.409099 2.965390 10.001754 4.286426 14 C 4.606402 5.891171 2.475586 10.044273 5.723954 15 C 5.734116 6.925391 3.169174 10.357329 6.776802 16 C 4.710963 6.426965 1.304380 8.888126 5.982037 17 C 6.029220 8.036147 2.305425 7.756022 7.344988 18 C 5.241762 7.365720 1.377540 6.858431 6.547678 19 C 8.243806 10.390863 6.482208 1.162479 9.105159 20 C 5.630246 7.867185 2.461140 5.389748 6.854082 21 C 6.547450 8.799063 3.730690 4.829851 7.727852 22 C 7.270591 9.521343 4.875024 3.508336 8.343771 23 C 7.190352 9.401634 5.085705 2.591206 8.170471 24 C 6.363426 8.532976 4.248314 3.508903 7.345051 25 C 5.530789 7.726937 2.867741 4.831009 6.645691 26 C 4.018076 4.363502 4.421553 11.335315 4.647520 27 C 4.390324 4.473168 5.177615 11.501023 4.770031 28 C 5.474352 5.047072 6.526874 12.814195 5.615350 29 C 6.166020 5.501316 7.202011 13.905228 6.287942 30 C 5.907631 5.408160 6.683547 13.778273 6.194971 31 C 4.902432 4.858707 5.358713 12.559587 5.424191 32 H 2.100209 2.150289 6.356992 9.658084 1.081901 33 H 3.230214 2.148926 6.155769 12.279133 3.145715 34 H 3.253733 5.037934 1.905805 8.155855 4.394667 35 H 5.082963 6.123449 3.320573 10.941009 6.138305 36 H 6.899154 8.925835 3.349426 7.712849 8.199222 37 H 6.919656 9.125043 4.072027 5.633691 8.124410 38 H 8.103956 10.335573 5.833617 3.490935 9.145908 39 H 6.619677 8.676774 4.888205 3.492331 7.480701 40 H 5.115289 7.205769 2.520769 5.645355 6.206796 41 H 4.181898 4.544954 4.920266 10.692400 4.576219 42 H 7.113277 6.226658 8.275346 14.906665 7.112556 43 H 6.704515 6.077652 7.445160 14.691758 6.963787 44 H 3.259600 3.955547 4.080061 10.965155 4.116279 45 H 2.520738 4.186082 2.760404 9.208928 3.749351 46 H 5.634849 6.959440 2.985558 9.629300 6.662824 47 H 6.634150 7.914826 3.468628 10.540057 7.738668 48 H 6.076902 6.932242 4.175805 11.318459 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552341 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518999 1.503243 2.479218 17 C 7.206971 4.782696 4.811619 3.912248 4.669265 18 C 6.669428 4.379725 4.263873 3.667462 4.342952 19 C 10.374490 8.959074 8.918726 8.913585 9.256462 20 C 7.386164 5.359543 5.275985 4.929740 5.473938 21 C 8.379411 6.405362 6.522829 6.142211 6.763189 22 C 9.258880 7.483822 7.588409 7.339770 7.878742 23 C 9.256717 7.670925 7.619977 7.537287 7.927649 24 C 8.367808 6.824715 6.587816 6.593384 6.867913 25 C 7.390172 5.626428 5.332663 5.231825 5.558183 26 C 3.299740 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619724 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653907 29 C 4.687411 5.081946 4.350881 5.121834 5.093092 30 C 4.351609 4.392888 3.848361 4.420315 4.634198 31 C 3.660611 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585495 4.860574 5.904335 34 H 4.397149 2.661770 1.921872 2.470083 3.062076 35 H 4.899175 2.735813 2.167487 1.093491 2.153882 36 H 8.125473 5.740524 5.870905 4.948537 5.668859 37 H 8.625187 6.561844 6.816840 6.309128 7.040319 38 H 10.098568 8.346839 8.551268 8.271038 8.857018 39 H 8.614937 7.279891 6.928025 7.069133 7.210636 40 H 6.837063 5.136336 4.614007 4.607221 4.787273 41 H 4.018561 3.823989 2.724626 3.859935 3.813266 42 H 5.519592 6.129949 5.434746 6.172661 6.057182 43 H 4.996913 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732536 4.175758 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834471 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594643 2.534335 1.468774 4.227270 0.000000 21 C 4.719459 3.025722 2.501354 3.715883 1.402402 22 C 5.975353 4.403165 3.772237 2.451087 2.423364 23 C 6.322718 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942211 3.762446 2.451167 2.423812 25 C 4.158058 3.762399 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749207 10.281015 6.755769 27 C 4.868255 7.229969 6.544739 10.512122 7.359888 28 C 6.122595 8.522756 7.897413 11.846387 8.739473 29 C 6.573672 8.983923 8.545614 12.897763 9.538756 30 C 5.869175 8.214647 7.958925 12.719561 9.088157 31 C 4.527892 6.852972 6.606901 11.479949 7.760433 32 H 6.768166 7.946686 7.060854 8.904221 7.157139 33 H 5.721263 7.616379 7.214064 11.287723 8.079082 34 H 2.423306 4.170789 3.155575 7.093347 3.768570 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825941 2.737558 2.728298 4.581537 2.162646 38 H 6.862949 5.066132 4.646251 2.673963 3.406732 39 H 6.183335 5.881618 4.632053 2.674489 3.407301 40 H 3.779797 4.033581 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746492 6.893091 42 H 7.638027 10.050816 9.622184 13.915194 10.609145 43 H 6.515046 8.776703 8.662096 13.614899 9.866103 44 H 3.376761 5.133200 5.001432 9.872517 6.121807 45 H 2.554185 3.920957 3.532047 8.118884 4.475629 46 H 2.763856 4.791715 4.182508 8.565530 5.078148 47 H 2.689338 4.480390 4.393030 9.430216 5.579035 48 H 3.434342 5.703694 5.399226 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029976 9.070159 9.021932 7.912584 6.702586 27 C 8.693273 9.599857 9.351823 8.128866 7.044978 28 C 10.076033 10.982761 10.710326 9.465540 8.406250 29 C 10.839043 11.845421 11.699223 10.509092 9.368451 30 C 10.323058 11.429460 11.446179 10.350717 9.120963 31 C 8.969710 10.100021 10.178246 9.135208 7.873582 32 H 7.940307 8.389105 8.111447 7.339799 6.831425 33 H 9.098729 10.063310 10.119534 9.214534 8.156719 34 H 5.101019 5.995356 5.840103 4.722199 3.528033 35 H 6.800799 8.069982 8.397424 7.540833 6.166303 36 H 2.928285 4.248910 5.272150 5.287071 4.290798 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244099 9.036030 8.656748 7.381722 6.399160 42 H 11.916331 12.911658 12.736543 11.525833 10.407192 43 H 11.054653 12.213257 12.312931 11.263319 10.000925 44 H 7.088641 8.245727 8.555080 7.776947 6.541100 45 H 5.419285 6.517963 6.812276 6.091283 4.901655 46 H 6.433229 7.420228 7.299545 6.144496 4.914651 47 H 6.774059 7.930415 8.086465 7.124125 5.812673 48 H 7.825987 8.928258 8.927685 7.816100 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600292 6.417959 7.181070 7.194815 33 H 3.148146 3.671628 4.080229 4.070582 3.593788 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294818 8.306224 9.593913 10.024531 9.210574 37 H 8.335455 9.139991 10.509787 11.159183 10.518743 38 H 10.049580 10.624850 12.009967 12.843250 12.381181 39 H 8.134054 8.165226 9.447499 10.583512 10.567203 40 H 5.881332 6.107110 7.445918 8.457182 8.301712 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651455 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402154 48 H 2.662843 3.187460 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094452 4.161893 0.000000 34 H 4.431156 5.026035 4.972619 0.000000 35 H 2.829465 7.117589 4.766394 3.474561 0.000000 36 H 7.850882 8.751908 8.539387 5.213391 5.205143 37 H 9.141969 8.403515 9.278411 5.631080 6.814890 38 H 11.035676 9.149378 10.906112 7.019997 8.938924 39 H 9.429203 7.385957 9.487623 5.010157 8.078579 40 H 7.113752 6.459391 7.565850 2.740029 5.624279 41 H 3.368894 5.262462 4.235567 3.170676 4.520368 42 H 3.389605 7.960987 4.837556 6.929719 6.060491 43 H 2.135754 7.984215 4.096513 6.552614 4.572662 44 H 2.806491 5.154002 2.676845 3.641807 2.556951 45 H 4.104420 4.599068 3.786387 2.555046 3.024810 46 H 4.246074 7.405855 6.245117 2.639478 3.062180 47 H 4.424373 8.587221 6.821981 3.870947 2.512267 48 H 3.062522 7.870430 5.725282 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305444 0.000000 38 H 4.707934 2.456662 0.000000 39 H 6.301648 4.959094 4.305496 0.000000 40 H 4.763469 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801675 10.082790 7.316146 5.416152 42 H 11.087535 12.242312 13.914791 11.558732 9.475764 43 H 9.723461 11.167150 13.133752 11.532020 9.223406 44 H 6.023863 7.103698 9.055076 8.290320 6.096527 45 H 4.826099 5.525923 7.338664 6.660622 4.587111 46 H 5.803121 6.868273 8.444910 6.372319 4.036984 47 H 5.371094 6.958214 8.858581 7.544111 5.157637 48 H 6.700426 8.105731 9.917365 8.081586 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194356 6.082832 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762127 4.404014 47 H 4.891510 6.870246 5.982050 4.903853 4.822663 48 H 3.550619 5.129052 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724282 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594273929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000024 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3292 3009. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000033 0.000000593 0.000000238 2 9 0.000000277 0.000001077 0.000000669 3 9 -0.000000360 0.000000503 -0.000000026 4 8 -0.000000128 -0.000000012 -0.000000161 5 7 0.000000533 -0.000000225 0.000000342 6 7 0.000000706 -0.000000534 0.000000368 7 7 0.000000892 -0.000000486 0.000000531 8 7 -0.000000236 0.000000045 -0.000000213 9 7 -0.000000481 -0.000002023 -0.000001148 10 6 0.000000813 -0.000000648 0.000000211 11 6 0.000000980 0.000000090 0.000000658 12 6 0.000000435 0.000000092 0.000000389 13 6 0.000000061 0.000000344 0.000000199 14 6 -0.000000111 0.000000649 0.000000152 15 6 -0.000000539 0.000000760 -0.000000081 16 6 -0.000000021 0.000000321 0.000000075 17 6 -0.000000112 0.000000171 0.000000025 18 6 -0.000000224 -0.000000087 -0.000000177 19 6 -0.000000430 -0.000001702 -0.000000986 20 6 -0.000000207 -0.000000520 -0.000000340 21 6 -0.000000072 -0.000000753 -0.000000258 22 6 0.000000006 -0.000001163 -0.000000597 23 6 -0.000000406 -0.000001276 -0.000000759 24 6 -0.000000488 -0.000001149 -0.000000653 25 6 -0.000000268 -0.000000809 -0.000000562 26 6 -0.000000007 0.000000559 0.000000286 27 6 -0.000000089 0.000000405 0.000000006 28 6 -0.000000165 0.000000632 0.000000088 29 6 -0.000000039 0.000000990 0.000000386 30 6 0.000000185 0.000001114 0.000000481 31 6 0.000000138 0.000000940 0.000000426 32 1 0.000000875 -0.000001032 0.000000243 33 1 0.000000809 0.000000230 0.000000687 34 1 -0.000000168 -0.000000121 -0.000000117 35 1 -0.000000025 0.000000894 0.000000319 36 1 -0.000000000 0.000000131 0.000000047 37 1 0.000000030 -0.000000533 -0.000000188 38 1 -0.000000054 -0.000001240 -0.000000566 39 1 -0.000000615 -0.000001293 -0.000000917 40 1 -0.000000501 -0.000000599 -0.000000609 41 1 -0.000000246 0.000000143 -0.000000120 42 1 -0.000000048 0.000001130 0.000000426 43 1 0.000000247 0.000001395 0.000000738 44 1 0.000000578 0.000000456 0.000000551 45 1 0.000000458 0.000000025 0.000000373 46 1 -0.000000690 0.000000543 -0.000000289 47 1 -0.000000689 0.000000979 -0.000000111 48 1 -0.000000570 0.000000993 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000598 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 0.000000036 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= 8.32D-11 DEPred=-9.40D-12 R=-8.85D+00 Trust test=-8.85D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.25053002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.717376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976629 6.695423 2 9 0 -1.994689 10.815159 2.800201 3 9 0 2.387074 9.360042 -0.035989 4 8 0 1.081033 8.426379 4.479690 5 7 0 1.111802 11.204132 5.090490 6 7 0 2.122536 10.931642 5.940628 7 7 0 2.691106 12.623256 4.552739 8 7 0 -0.489727 7.380865 6.490460 9 7 0 3.765537 4.212355 11.970361 10 6 0 3.042677 11.807423 5.578795 11 6 0 1.467798 12.209654 4.271996 12 6 0 -0.110349 10.433935 5.116217 13 6 0 -0.055248 9.193683 4.184282 14 6 0 -1.352904 8.342865 4.379061 15 6 0 -1.366162 7.118965 3.456169 16 6 0 -1.476039 7.894210 5.808496 17 6 0 -2.183965 7.277355 8.050533 18 6 0 -0.864696 7.031785 7.769193 19 6 0 2.980426 4.692420 11.260084 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115386 6.360273 10.059253 22 6 0 0.815465 5.786627 10.908685 23 6 0 2.015174 5.282117 10.387267 24 6 0 2.268689 5.360146 9.011575 25 6 0 1.328052 5.933155 8.170867 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185422 9.289384 1.978349 28 6 0 1.299988 9.719848 0.665842 29 6 0 0.336208 10.505668 0.054436 30 6 0 -0.782281 10.869043 0.796882 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000108 11.862388 6.079611 33 1 0 0.813060 12.606180 3.508452 34 1 0 0.897911 7.979764 5.329480 35 1 0 -2.211507 8.977340 4.142494 36 1 0 -2.733960 7.070004 8.957329 37 1 0 -1.029274 6.766947 10.479614 38 1 0 0.623743 5.734109 11.974931 39 1 0 3.197072 4.969512 8.608825 40 1 0 1.518904 5.987263 7.104935 41 1 0 1.958326 8.675352 2.423475 42 1 0 0.459789 10.823365 -0.974724 43 1 0 -1.569053 11.481933 0.371089 44 1 0 -0.941550 11.084407 4.839245 45 1 0 -0.251309 10.109640 6.148737 46 1 0 -0.485289 6.498880 3.638159 47 1 0 -2.260638 6.517200 3.635757 48 1 0 -1.365686 7.427312 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441392 3.879048 5.595335 2.844281 0.000000 6 N 5.931243 5.179517 6.185456 3.081463 1.348543 7 N 7.626795 5.319519 5.638921 4.495714 2.190271 8 N 2.553702 5.260921 7.401869 2.757459 4.375178 9 N 9.342805 12.683417 13.135878 9.004151 10.161688 10 C 7.211650 5.837828 6.159975 4.060485 2.081029 11 C 6.590650 4.012432 5.246341 3.808660 1.344522 12 C 4.083915 3.009983 5.825426 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712547 3.806204 5.595031 2.957311 5.049743 16 C 1.734623 4.225019 7.157536 2.930452 4.262399 17 C 1.713046 6.333867 9.519655 4.973066 5.919757 18 C 2.540638 6.346785 8.770157 4.068364 5.337647 19 C 8.183165 11.567598 12.236831 7.970188 9.162862 20 C 3.979676 7.629915 9.467177 4.744726 6.048310 21 C 4.695248 8.721905 10.824733 6.068916 7.046813 22 C 6.069246 9.946387 11.620032 6.954912 7.955412 23 C 6.759228 10.210638 11.198753 6.757106 7.996387 24 C 6.292591 9.301329 9.893008 5.599134 7.132003 25 C 4.977814 7.982394 8.956426 4.461163 6.108902 26 C 5.260879 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033167 4.670762 29 C 7.835391 3.614981 2.350891 4.945814 5.143076 30 C 6.922490 2.342247 3.607710 4.796000 4.704775 31 C 5.602183 1.352672 4.066159 3.684594 3.674992 32 H 7.998998 6.912945 6.801777 4.784026 3.123134 33 H 6.771957 3.404825 5.057470 4.299517 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240280 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244510 10.599482 6.036818 6.843489 37 H 4.419105 8.734611 11.356649 6.573142 7.301745 38 H 6.765908 10.809668 12.669606 7.977222 8.806525 39 H 7.118195 9.739922 9.729628 5.785958 7.456374 40 H 4.922001 7.361022 7.944945 3.610115 5.607089 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112031 43 H 7.364211 2.554670 4.507669 5.765411 5.434786 44 H 4.146802 2.310692 6.149884 3.359350 2.072127 45 H 3.494273 3.840550 6.765634 2.719231 2.043495 46 H 4.204408 4.648734 5.471387 2.622364 5.176811 47 H 3.462210 4.386494 6.569984 3.940044 5.954572 48 H 4.608837 3.468011 4.877591 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442325 6.430795 0.000000 9 N 9.176381 11.265824 7.627323 0.000000 10 C 1.320824 1.357194 5.736152 9.952875 0.000000 11 C 2.201438 1.321502 5.663099 11.335839 2.085608 12 C 2.431695 3.599831 3.369527 10.035430 3.470162 13 C 3.293630 4.409103 2.965390 10.001753 4.286426 14 C 4.606403 5.891174 2.475586 10.044272 5.723955 15 C 5.734114 6.925396 3.169172 10.357326 6.776802 16 C 4.710966 6.426967 1.304380 8.888125 5.982040 17 C 6.029218 8.036140 2.305425 7.756021 7.344985 18 C 5.241764 7.365721 1.377540 6.858431 6.547681 19 C 8.243815 10.390878 6.482208 1.162479 9.105174 20 C 5.630249 7.867189 2.461140 5.389747 6.854088 21 C 6.547426 8.799037 3.730687 4.829850 7.727827 22 C 7.270571 9.521322 4.875022 3.508335 8.343752 23 C 7.190359 9.401645 5.085704 2.591206 8.170483 24 C 6.363462 8.533020 4.248316 3.508902 7.345095 25 C 5.530826 7.726979 2.867744 4.831009 6.645735 26 C 4.018068 4.363504 4.421553 11.335314 4.647515 27 C 4.390313 4.473172 5.177616 11.501023 4.770024 28 C 5.474340 5.047074 6.526875 12.814194 5.615340 29 C 6.166009 5.501314 7.202011 13.905228 6.287931 30 C 5.907623 5.408155 6.683547 13.778272 6.194962 31 C 4.902426 4.858704 5.358713 12.559587 5.424185 32 H 2.100209 2.150289 6.357001 9.658104 1.081901 33 H 3.230214 2.148926 6.155773 12.279142 3.145715 34 H 3.253735 5.037945 1.905805 8.155854 4.394674 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899151 8.925825 3.349426 7.712846 8.199217 37 H 6.919609 9.124989 4.072021 5.633692 8.124359 38 H 8.103921 10.335534 5.833613 3.490935 9.145870 39 H 6.619735 8.676845 4.888208 3.492330 7.480772 40 H 5.115356 7.205842 2.520775 5.645355 6.206871 41 H 4.181887 4.544962 4.920267 10.692399 4.576214 42 H 7.113265 6.226655 8.275346 14.906665 7.112545 43 H 6.704507 6.077645 7.445160 14.691758 6.963778 44 H 3.259602 3.955544 4.080059 10.965154 4.116279 45 H 2.520742 4.186082 2.760404 9.208927 3.749354 46 H 5.634847 6.959449 2.985555 9.629295 6.662826 47 H 6.634149 7.914830 3.468626 10.540053 7.738670 48 H 6.076898 6.932246 4.175803 11.318455 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379858 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206961 4.782687 4.811616 3.912248 4.669269 18 C 6.669426 4.379720 4.263871 3.667461 4.342953 19 C 10.374499 8.959073 8.918726 8.913584 9.256459 20 C 7.386165 5.359539 5.275983 4.929740 5.473938 21 C 8.379384 6.405338 6.522816 6.142207 6.763193 22 C 9.258858 7.483802 7.588397 7.339766 7.878745 23 C 9.256724 7.670923 7.619976 7.537286 7.927646 24 C 8.367843 6.824733 6.587826 6.593386 6.867905 25 C 7.390207 5.626447 5.332675 5.231828 5.558176 26 C 3.299746 2.514497 1.523586 2.534748 2.994842 27 C 3.724047 3.582629 2.532698 3.619725 3.661318 28 C 4.385389 4.722796 3.806959 4.766751 4.653910 29 C 4.687416 5.081946 4.350881 5.121835 5.093094 30 C 4.351610 4.392888 3.848361 4.420315 4.634200 31 C 3.660612 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628246 7.627540 33 H 1.081162 2.855913 3.585504 4.860578 5.904344 34 H 4.397159 2.661771 1.921872 2.470082 3.062074 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125461 5.740515 5.870902 4.948538 5.668864 37 H 8.625135 6.561803 6.816816 6.309121 7.040326 38 H 10.098531 8.346809 8.551251 8.271033 8.857023 39 H 8.614995 7.279922 6.928044 7.069137 7.210625 40 H 6.837127 5.136376 4.614033 4.607226 4.787259 41 H 4.018574 3.823988 2.724626 3.859936 3.813269 42 H 5.519596 6.129948 5.434746 6.172661 6.057185 43 H 4.996910 5.073693 4.697673 5.095519 5.347371 44 H 2.718990 1.091202 2.188457 2.810166 4.221128 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068710 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862980 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749205 10.281014 6.755767 27 C 4.868255 7.229969 6.544738 10.512122 7.359888 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983921 8.545613 12.897762 9.538755 30 C 5.869174 8.214645 7.958923 12.719561 9.088156 31 C 4.527891 6.852969 6.606899 11.479948 7.760432 32 H 6.768170 7.946686 7.060859 8.904240 7.157147 33 H 5.721262 7.616366 7.214059 11.287731 8.079081 34 H 2.423306 4.170787 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215237 6.603771 2.939255 37 H 4.825936 2.737565 2.728298 4.581538 2.162645 38 H 6.862947 5.066136 4.646251 2.673963 3.406732 39 H 6.183337 5.881614 4.632053 2.674488 3.407301 40 H 3.779799 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746492 6.893091 42 H 7.638027 10.050815 9.622183 13.915194 10.609144 43 H 6.515045 8.776700 8.662094 13.614899 9.866101 44 H 3.376757 5.133188 5.001424 9.872516 6.121801 45 H 2.554184 3.920947 3.532040 8.118883 4.475624 46 H 2.763856 4.791719 4.182509 8.565525 5.078147 47 H 2.689340 4.480398 4.393033 9.430214 5.579037 48 H 3.434342 5.703698 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029964 9.070148 9.021931 7.912594 6.702597 27 C 8.693262 9.599847 9.351822 8.128877 7.044990 28 C 10.076022 10.982751 10.710325 9.465551 8.406262 29 C 10.839031 11.845410 11.699223 10.509102 9.368462 30 C 10.323046 11.429449 11.446178 10.350727 9.120973 31 C 8.969697 10.100010 10.178245 9.135218 7.873592 32 H 7.940284 8.389087 8.111464 7.339849 6.831474 33 H 9.098701 10.063287 10.119540 9.214566 8.156751 34 H 5.101007 5.995346 5.840102 4.722209 3.528046 35 H 6.800795 8.069979 8.397423 7.540836 6.166306 36 H 2.928290 4.248913 5.272148 5.287064 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036020 8.656747 7.381733 6.399172 42 H 11.916319 12.911648 12.736542 11.525843 10.407202 43 H 11.054641 12.213246 12.312930 11.263328 10.000935 44 H 7.088616 8.245707 8.555077 7.776962 6.541116 45 H 5.419259 6.517941 6.812274 6.091300 4.901675 46 H 6.433234 7.420231 7.299541 6.144487 4.914641 47 H 6.774071 7.930424 8.086464 7.124114 5.812661 48 H 7.825989 8.928259 8.927682 7.816093 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616948 5.600281 6.417945 7.181056 7.194804 33 H 3.148160 3.671649 4.080251 4.070597 3.593797 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294816 8.306223 9.593913 10.024530 9.210572 37 H 8.335433 9.139971 10.509767 11.159162 10.518721 38 H 10.049564 10.624834 12.009951 12.843233 12.381164 39 H 8.134073 8.165246 9.447518 10.583531 10.567221 40 H 5.881356 6.107135 7.445941 8.457203 8.301732 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431480 46 H 3.321367 3.651459 4.732496 5.438040 5.221052 47 H 4.004022 4.723063 5.635193 5.956286 5.402155 48 H 2.662843 3.187462 3.923781 4.232160 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462102 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026041 4.972632 0.000000 35 H 2.829464 7.117590 4.766392 3.474561 0.000000 36 H 7.850879 8.751907 8.539370 5.213390 5.205144 37 H 9.141946 8.403465 9.278358 5.631061 6.814881 38 H 11.035659 9.149341 10.906074 7.019982 8.938919 39 H 9.429221 7.386036 9.487677 5.010176 8.078584 40 H 7.113773 6.459470 7.565908 2.740061 5.624285 41 H 3.368894 5.262452 4.235589 3.170677 4.520368 42 H 3.389605 7.960971 4.837571 6.929719 6.060490 43 H 2.135754 7.984204 4.096516 6.552614 4.572661 44 H 2.806491 5.154002 2.676837 3.641806 2.556948 45 H 4.104421 4.599071 3.786383 2.555046 3.024812 46 H 4.246076 7.405855 6.245130 2.639475 3.062180 47 H 4.424373 8.587222 6.821987 3.870946 2.512267 48 H 3.062523 7.870426 5.725293 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305461 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301639 4.959095 4.305496 0.000000 40 H 4.763459 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801656 10.082774 7.316167 5.416178 42 H 11.087534 12.242291 13.914775 11.558751 9.475785 43 H 9.723458 11.167128 13.133735 11.532037 9.223425 44 H 6.023851 7.103656 9.055046 8.290348 6.096561 45 H 4.826088 5.525878 7.338632 6.660652 4.587152 46 H 5.803126 6.868281 8.444916 6.372305 4.036964 47 H 5.371103 6.958233 8.858595 7.544093 5.157612 48 H 6.700431 8.105736 9.917368 8.081577 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490522 6.393202 6.056328 4.762126 4.404014 47 H 4.891513 6.870248 5.982050 4.903851 4.822664 48 H 3.550620 5.129054 4.541984 4.412030 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593406248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000022 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2841 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2615 2495. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000048 0.000000622 0.000000195 2 9 0.000000362 0.000001056 0.000000609 3 9 -0.000000277 0.000000464 -0.000000084 4 8 -0.000000128 -0.000000005 -0.000000014 5 7 0.000000802 -0.000000061 0.000000532 6 7 0.000000496 -0.000000469 0.000000043 7 7 0.000001079 -0.000000272 0.000000453 8 7 -0.000000197 0.000000016 -0.000000061 9 7 -0.000000374 -0.000002086 -0.000001052 10 6 0.000000852 -0.000000836 0.000000539 11 6 0.000000519 -0.000000340 0.000000523 12 6 0.000000500 0.000000301 0.000000406 13 6 0.000000017 0.000000346 0.000000096 14 6 -0.000000192 0.000000609 0.000000109 15 6 -0.000000552 0.000000813 -0.000000100 16 6 -0.000000125 0.000000407 0.000000094 17 6 -0.000000024 0.000000139 0.000000033 18 6 -0.000000035 -0.000000133 -0.000000209 19 6 -0.000000552 -0.000001618 -0.000001094 20 6 -0.000000207 -0.000000551 -0.000000361 21 6 -0.000000112 -0.000000705 -0.000000421 22 6 -0.000000212 -0.000001110 -0.000000523 23 6 -0.000000194 -0.000001395 -0.000000685 24 6 -0.000000419 -0.000001118 -0.000000764 25 6 -0.000000477 -0.000000685 -0.000000571 26 6 0.000000040 0.000000566 0.000000155 27 6 -0.000000249 0.000000447 0.000000143 28 6 -0.000000155 0.000000610 0.000000186 29 6 -0.000000026 0.000000986 0.000000313 30 6 0.000000061 0.000001146 0.000000609 31 6 0.000000211 0.000000861 0.000000541 32 1 0.000000941 -0.000001015 0.000000256 33 1 0.000000858 0.000000255 0.000000684 34 1 -0.000000120 -0.000000116 -0.000000193 35 1 -0.000000005 0.000000855 0.000000341 36 1 -0.000000054 0.000000134 0.000000036 37 1 0.000000055 -0.000000610 -0.000000187 38 1 -0.000000088 -0.000001273 -0.000000524 39 1 -0.000000570 -0.000001269 -0.000000936 40 1 -0.000000454 -0.000000583 -0.000000543 41 1 -0.000000269 0.000000150 -0.000000150 42 1 -0.000000050 0.000001149 0.000000376 43 1 0.000000244 0.000001412 0.000000705 44 1 0.000000590 0.000000400 0.000000630 45 1 0.000000471 0.000000024 0.000000292 46 1 -0.000000686 0.000000533 -0.000000289 47 1 -0.000000674 0.000000982 -0.000000114 48 1 -0.000000574 0.000000967 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000047 Search for a local minimum. Step number 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= -3.96D-11 DEPred=-8.72D-12 R= 4.54D+00 Trust test= 4.54D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.93956725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 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0.01500 -0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000029 0.000004 NO Predicted change in Energy=-1.559274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976625 6.695424 2 9 0 -1.994688 10.815168 2.800203 3 9 0 2.387060 9.360025 -0.035997 4 8 0 1.081029 8.426381 4.479689 5 7 0 1.111813 11.204128 5.090488 6 7 0 2.122537 10.931638 5.940638 7 7 0 2.691135 12.623228 4.552732 8 7 0 -0.489728 7.380874 6.490464 9 7 0 3.765545 4.212371 11.970364 10 6 0 3.042690 11.807406 5.578802 11 6 0 1.467825 12.209634 4.271983 12 6 0 -0.110345 10.433941 5.116215 13 6 0 -0.055251 9.193687 4.184281 14 6 0 -1.352909 8.342873 4.379065 15 6 0 -1.366174 7.118973 3.456172 16 6 0 -1.476041 7.894217 5.808500 17 6 0 -2.183969 7.277348 8.050533 18 6 0 -0.864698 7.031786 7.769194 19 6 0 2.980432 4.692433 11.260086 20 6 0 0.122870 6.437171 8.679381 21 6 0 -0.115409 6.360227 10.059248 22 6 0 0.815443 5.786584 10.908680 23 6 0 2.015178 5.282125 10.387269 24 6 0 2.268714 5.360202 9.011584 25 6 0 1.328075 5.933208 8.170875 26 6 0 0.069017 9.646631 2.734898 27 6 0 1.185413 9.289378 1.978345 28 6 0 1.299977 9.719839 0.665837 29 6 0 0.336199 10.505662 0.054433 30 6 0 -0.782286 10.869043 0.796881 31 6 0 -0.894953 10.438601 2.108466 32 1 0 4.000117 11.862367 6.079624 33 1 0 0.813098 12.606157 3.508429 34 1 0 0.897908 7.979768 5.329480 35 1 0 -2.211510 8.977351 4.142500 36 1 0 -2.733966 7.069994 8.957326 37 1 0 -1.029318 6.766857 10.479605 38 1 0 0.623703 5.734028 11.974920 39 1 0 3.197116 4.969609 8.608839 40 1 0 1.518945 5.987352 7.104949 41 1 0 1.958316 8.675343 2.423470 42 1 0 0.459778 10.823357 -0.974729 43 1 0 -1.569056 11.481937 0.371089 44 1 0 -0.941541 11.084418 4.839242 45 1 0 -0.251308 10.109647 6.148735 46 1 0 -0.485302 6.498885 3.638159 47 1 0 -2.260650 6.517211 3.635764 48 1 0 -1.365701 7.427321 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916360 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634438 4.241110 4.792580 0.000000 5 N 5.441403 3.879052 5.595339 2.844275 0.000000 6 N 5.931247 5.179521 6.185475 3.081465 1.348543 7 N 7.626807 5.319528 5.638917 4.495699 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375172 9 N 9.342806 12.683416 13.135877 9.004150 10.161675 10 C 7.211656 5.837836 6.159991 4.060479 2.081029 11 C 6.590666 4.012439 5.246328 3.808643 1.344522 12 C 4.083928 3.009982 5.825428 2.419676 1.444825 13 C 4.031225 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874924 2.437448 3.842883 15 C 3.712539 3.806203 5.595027 2.957313 5.049742 16 C 1.734623 4.225021 7.157534 2.930452 4.262398 17 C 1.713046 6.333874 9.519654 4.973069 5.919767 18 C 2.540639 6.346789 8.770156 4.068365 5.337649 19 C 8.183166 11.567598 12.236829 7.970187 9.162851 20 C 3.979676 7.629917 9.467177 4.744727 6.048308 21 C 4.695246 8.721922 10.824746 6.068932 7.046845 22 C 6.069245 9.946401 11.620043 6.954926 7.955436 23 C 6.759229 10.210639 11.198752 6.757106 7.996378 24 C 6.292594 9.301317 9.892993 5.599118 7.131961 25 C 4.977817 7.982381 8.956410 4.461144 6.108858 26 C 5.260882 2.372472 3.623992 2.357430 3.010320 27 C 6.418402 3.621675 2.346598 2.648089 3.654739 28 C 7.588177 4.075548 1.343050 4.033167 4.670767 29 C 7.835392 3.614981 2.350891 4.945814 5.143082 30 C 6.922494 2.342247 3.607710 4.796000 4.704780 31 C 5.602188 1.352672 4.066159 3.684594 3.674996 32 H 7.999000 6.912953 6.801801 4.784022 3.123134 33 H 6.771979 3.404833 5.057438 4.299495 2.134907 34 H 4.096823 4.775337 5.736814 0.977314 3.240273 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244516 10.599481 6.036821 6.843501 37 H 4.419103 8.734642 11.356674 6.573171 7.301807 38 H 6.765906 10.809690 12.669626 7.977243 8.806568 39 H 7.118198 9.739899 9.729601 5.785929 7.456306 40 H 4.922006 7.360996 7.944914 3.610073 5.607010 41 H 6.555292 4.510767 2.588742 2.249367 3.771513 42 H 8.869090 4.502731 2.595567 5.990168 6.112037 43 H 7.364216 2.554670 4.507669 5.765411 5.434792 44 H 4.146822 2.310691 6.149883 3.359350 2.072129 45 H 3.494286 3.840546 6.765635 2.719232 2.043495 46 H 4.204400 4.648732 5.471380 2.622366 5.176808 47 H 3.462197 4.386495 6.569979 3.940045 5.954571 48 H 4.608830 3.468009 4.877588 3.358153 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442315 6.430783 0.000000 9 N 9.176362 11.265795 7.627324 0.000000 10 C 1.320824 1.357194 5.736139 9.952845 0.000000 11 C 2.201438 1.321502 5.663091 11.335819 2.085608 12 C 2.431694 3.599831 3.369527 10.035428 3.470161 13 C 3.293634 4.409098 2.965390 10.001753 4.286426 14 C 4.606402 5.891171 2.475586 10.044274 5.723953 15 C 5.734116 6.925390 3.169175 10.357332 6.776801 16 C 4.710961 6.426964 1.304380 8.888126 5.982035 17 C 6.029219 8.036149 2.305425 7.756022 7.344987 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243797 10.390852 6.482208 1.162479 9.105147 20 C 5.630241 7.867180 2.461140 5.389748 6.854076 21 C 6.547454 8.799068 3.730691 4.829850 7.727856 22 C 7.270593 9.521344 4.875025 3.508335 8.343772 23 C 7.190344 9.401624 5.085705 2.591206 8.170460 24 C 6.363409 8.532956 4.248313 3.508902 7.345030 25 C 5.530772 7.726919 2.867740 4.831009 6.645672 26 C 4.018079 4.363502 4.421553 11.335314 4.647522 27 C 4.390328 4.473167 5.177615 11.501022 4.770034 28 C 5.474358 5.047073 6.526874 12.814194 5.615355 29 C 6.166026 5.501318 7.202010 13.905227 6.287947 30 C 5.907635 5.408164 6.683547 13.778272 6.194976 31 C 4.902435 4.858710 5.358713 12.559586 5.424195 32 H 2.100209 2.150289 6.356987 9.658068 1.081901 33 H 3.230214 2.148926 6.155767 12.279125 3.145715 34 H 3.253731 5.037929 1.905804 8.155854 4.394663 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899154 8.925838 3.349426 7.712849 8.199222 37 H 6.919668 9.125057 4.072029 5.633691 8.124423 38 H 8.103963 10.335581 5.833618 3.490935 9.145914 39 H 6.619653 8.676745 4.888204 3.492331 7.480671 40 H 5.115263 7.205741 2.520767 5.645355 6.206767 41 H 4.181903 4.544951 4.920265 10.692398 4.576221 42 H 7.113282 6.226661 8.275346 14.906664 7.112562 43 H 6.704518 6.077657 7.445160 14.691757 6.963793 44 H 3.259599 3.955548 4.080062 10.965153 4.116279 45 H 2.520736 4.186082 2.760404 9.208927 3.749350 46 H 5.634850 6.959437 2.985560 9.629303 6.662823 47 H 6.634150 7.914825 3.468629 10.540060 7.738667 48 H 6.076903 6.932241 4.175806 11.318462 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379850 1.552341 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883190 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965567 2.518999 1.503243 2.479218 17 C 7.206974 4.782700 4.811621 3.912248 4.669263 18 C 6.669427 4.379727 4.263874 3.667462 4.342952 19 C 10.374482 8.959072 8.918725 8.913585 9.256465 20 C 7.386162 5.359544 5.275986 4.929740 5.473939 21 C 8.379417 6.405369 6.522833 6.142213 6.763188 22 C 9.258883 7.483827 7.588412 7.339771 7.878742 23 C 9.256711 7.670923 7.619977 7.537288 7.927651 24 C 8.367793 6.824708 6.587812 6.593384 6.867917 25 C 7.390157 5.626420 5.332659 5.231825 5.558187 26 C 3.299739 2.514497 1.523586 2.534747 2.994840 27 C 3.724034 3.582630 2.532698 3.619724 3.661315 28 C 4.385379 4.722797 3.806959 4.766750 4.653906 29 C 4.687412 5.081947 4.350881 5.121834 5.093090 30 C 4.351611 4.392888 3.848361 4.420315 4.634197 31 C 3.660612 3.108405 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211543 6.628244 7.627540 33 H 1.081162 2.855914 3.585492 4.860574 5.904332 34 H 4.397144 2.661770 1.921872 2.470083 3.062077 35 H 4.899176 2.735812 2.167487 1.093491 2.153882 36 H 8.125477 5.740528 5.870906 4.948537 5.668857 37 H 8.625202 6.561857 6.816847 6.309130 7.040317 38 H 10.098577 8.346847 8.551273 8.271039 8.857017 39 H 8.614913 7.279879 6.928018 7.069132 7.210641 40 H 6.837039 5.136322 4.613998 4.607219 4.787280 41 H 4.018556 3.823990 2.724626 3.859935 3.813265 42 H 5.519593 6.129949 5.434746 6.172660 6.057181 43 H 4.996916 5.073692 4.697673 5.095519 5.347369 44 H 2.718996 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068697 4.220178 2.783011 2.168403 1.092503 47 H 6.834470 4.707050 3.511151 2.170146 1.092913 48 H 5.862972 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430719 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468774 4.227269 0.000000 21 C 4.719460 3.025721 2.501354 3.715882 1.402402 22 C 5.975354 4.403165 3.772237 2.451087 2.423364 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942212 3.762446 2.451167 2.423812 25 C 4.158058 3.762400 2.485252 3.716588 1.401812 26 C 3.860725 6.240627 5.749207 10.281014 6.755769 27 C 4.868254 7.229969 6.544739 10.512121 7.359888 28 C 6.122595 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983923 8.545614 12.897762 9.538756 30 C 5.869175 8.214649 7.958925 12.719560 9.088157 31 C 4.527892 6.852973 6.606902 11.479948 7.760433 32 H 6.768163 7.946685 7.060849 8.904207 7.157131 33 H 5.721264 7.616385 7.214065 11.287716 8.079080 34 H 2.423306 4.170789 3.155575 7.093346 3.768570 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939257 37 H 4.825942 2.737556 2.728298 4.581537 2.162646 38 H 6.862950 5.066131 4.646251 2.673963 3.406732 39 H 6.183335 5.881619 4.632053 2.674489 3.407301 40 H 3.779796 4.033583 2.685856 4.591070 2.151789 41 H 4.885018 7.125781 6.264779 9.746491 6.893091 42 H 7.638027 10.050817 9.622184 13.915193 10.609145 43 H 6.515047 8.776704 8.662097 13.614898 9.866103 44 H 3.376764 5.133205 5.001435 9.872516 6.121809 45 H 2.554186 3.920961 3.532049 8.118883 4.475630 46 H 2.763856 4.791714 4.182509 8.565533 5.078150 47 H 2.689338 4.480387 4.393030 9.430219 5.579036 48 H 3.434342 5.703693 5.399226 10.233810 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789240 2.410066 1.385614 0.000000 26 C 8.029980 9.070162 9.021931 7.912580 6.702581 27 C 8.693276 9.599860 9.351822 8.128862 7.044974 28 C 10.076036 10.982764 10.710325 9.465536 8.406246 29 C 10.839046 11.845423 11.699223 10.509088 9.368447 30 C 10.323061 11.429462 11.446179 10.350714 9.120959 31 C 8.969714 10.100024 10.178246 9.135204 7.873578 32 H 7.940309 8.389104 8.111434 7.339774 6.831403 33 H 9.098736 10.063314 10.119529 9.214520 8.156706 34 H 5.101022 5.995359 5.840103 4.722195 3.528028 35 H 6.800800 8.069983 8.397423 7.540832 6.166302 36 H 2.928283 4.248909 5.272151 5.287073 4.290800 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873831 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084233 41 H 8.244102 9.036032 8.656747 7.381718 6.399155 42 H 11.916334 12.911660 12.736542 11.525829 10.407188 43 H 11.054657 12.213260 12.312931 11.263315 10.000922 44 H 7.088649 8.245733 8.555080 7.776942 6.541094 45 H 5.419293 6.517969 6.812276 6.091276 4.901648 46 H 6.433229 7.420228 7.299548 6.144502 4.914657 47 H 6.774057 7.930414 8.086468 7.124131 5.812679 48 H 7.825987 8.928259 8.927688 7.816104 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616959 5.600296 6.417965 7.181077 7.194821 33 H 3.148142 3.671620 4.080222 4.070578 3.593787 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294819 8.306224 9.593913 10.024532 9.210575 37 H 8.335462 9.139997 10.509794 11.159190 10.518750 38 H 10.049585 10.624855 12.009971 12.843254 12.381185 39 H 8.134047 8.165218 9.447492 10.583505 10.567197 40 H 5.881324 6.107101 7.445910 8.457174 8.301705 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051226 45 H 3.459953 4.486553 5.711445 6.135349 5.431478 46 H 3.321363 3.651454 4.732490 5.438034 5.221048 47 H 4.004021 4.723060 5.635190 5.956283 5.402154 48 H 2.662842 3.187460 3.923778 4.232156 3.844606 31 32 33 34 35 31 C 0.000000 32 H 6.462114 0.000000 33 H 3.094452 4.161893 0.000000 34 H 4.431156 5.026032 4.972614 0.000000 35 H 2.829465 7.117589 4.766396 3.474561 0.000000 36 H 7.850883 8.751907 8.539393 5.213392 5.205143 37 H 9.141976 8.403527 9.278427 5.631086 6.814892 38 H 11.035681 9.149384 10.906122 7.020001 8.938925 39 H 9.429197 7.385922 9.487601 5.010150 8.078577 40 H 7.113745 6.459359 7.565828 2.740018 5.624277 41 H 3.368894 5.262465 4.235558 3.170676 4.520368 42 H 3.389605 7.960994 4.837552 6.929719 6.060491 43 H 2.135754 7.984221 4.096515 6.552614 4.572663 44 H 2.806490 5.154002 2.676847 3.641807 2.556952 45 H 4.104420 4.599067 3.786388 2.555046 3.024808 46 H 4.246073 7.405854 6.245113 2.639479 3.062180 47 H 4.424373 8.587220 6.821980 3.870947 2.512267 48 H 3.062521 7.870431 5.725279 3.736997 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305439 0.000000 38 H 4.707932 2.456661 0.000000 39 H 6.301650 4.959094 4.305496 0.000000 40 H 4.763472 4.299951 4.958049 2.472598 0.000000 41 H 8.202800 8.801681 10.082794 7.316138 5.416142 42 H 11.087535 12.242318 13.914796 11.558726 9.475757 43 H 9.723462 11.167157 13.133757 11.532013 9.223399 44 H 6.023870 7.103712 9.055086 8.290310 6.096516 45 H 4.826103 5.525937 7.338674 6.660611 4.587098 46 H 5.803119 6.868271 8.444909 6.372327 4.036992 47 H 5.371091 6.958208 8.858577 7.544120 5.157648 48 H 6.700424 8.105730 9.917365 8.081591 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562594 7.194356 6.082831 1.772391 0.000000 46 H 3.490516 6.393196 6.056325 4.762128 4.404015 47 H 4.891509 6.870245 5.982049 4.903855 4.822663 48 H 3.550618 5.129051 4.541981 4.412032 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595294103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3133 1513. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000019 0.000000590 0.000000234 2 9 0.000000263 0.000001081 0.000000678 3 9 -0.000000374 0.000000510 -0.000000017 4 8 -0.000000129 -0.000000018 -0.000000182 5 7 0.000000556 -0.000000180 0.000000272 6 7 0.000000774 -0.000000577 0.000000467 7 7 0.000000779 -0.000000532 0.000000513 8 7 -0.000000248 0.000000045 -0.000000203 9 7 -0.000000505 -0.000002010 -0.000001170 10 6 0.000000814 -0.000000650 0.000000199 11 6 0.000001024 0.000000191 0.000000634 12 6 0.000000398 0.000000049 0.000000386 13 6 0.000000081 0.000000313 0.000000214 14 6 -0.000000103 0.000000644 0.000000158 15 6 -0.000000535 0.000000758 -0.000000081 16 6 -0.000000025 0.000000353 0.000000022 17 6 -0.000000099 0.000000179 0.000000021 18 6 -0.000000243 -0.000000116 -0.000000100 19 6 -0.000000330 -0.000001764 -0.000000896 20 6 -0.000000220 -0.000000513 -0.000000343 21 6 -0.000000082 -0.000000744 -0.000000269 22 6 -0.000000032 -0.000001138 -0.000000597 23 6 -0.000000427 -0.000001266 -0.000000765 24 6 -0.000000498 -0.000001142 -0.000000710 25 6 -0.000000266 -0.000000812 -0.000000565 26 6 -0.000000002 0.000000560 0.000000299 27 6 -0.000000060 0.000000399 -0.000000023 28 6 -0.000000171 0.000000633 0.000000087 29 6 -0.000000033 0.000000991 0.000000391 30 6 0.000000200 0.000001113 0.000000459 31 6 0.000000115 0.000000954 0.000000413 32 1 0.000000862 -0.000001035 0.000000238 33 1 0.000000828 0.000000212 0.000000713 34 1 -0.000000182 -0.000000108 -0.000000112 35 1 -0.000000028 0.000000902 0.000000316 36 1 0.000000013 0.000000127 0.000000041 37 1 0.000000035 -0.000000525 -0.000000189 38 1 -0.000000051 -0.000001236 -0.000000556 39 1 -0.000000608 -0.000001304 -0.000000919 40 1 -0.000000505 -0.000000605 -0.000000617 41 1 -0.000000245 0.000000145 -0.000000119 42 1 -0.000000048 0.000001127 0.000000436 43 1 0.000000246 0.000001393 0.000000742 44 1 0.000000573 0.000000463 0.000000537 45 1 0.000000452 0.000000023 0.000000404 46 1 -0.000000688 0.000000543 -0.000000290 47 1 -0.000000690 0.000000981 -0.000000110 48 1 -0.000000569 0.000000995 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000599 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 0.000000047 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= 8.19D-12 DEPred=-1.56D-11 R=-5.25D-01 Trust test=-5.25D-01 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.21003916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971149D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 -0.00000 0.00000 -0.00000 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-0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000031 0.000004 NO Predicted change in Energy=-1.731774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976630 6.695423 2 9 0 -1.994689 10.815158 2.800201 3 9 0 2.387074 9.360042 -0.035989 4 8 0 1.081033 8.426379 4.479690 5 7 0 1.111802 11.204133 5.090489 6 7 0 2.122537 10.931643 5.940626 7 7 0 2.691103 12.623259 4.552739 8 7 0 -0.489727 7.380865 6.490460 9 7 0 3.765536 4.212352 11.970361 10 6 0 3.042677 11.807425 5.578793 11 6 0 1.467795 12.209656 4.271996 12 6 0 -0.110348 10.433935 5.116217 13 6 0 -0.055248 9.193683 4.184282 14 6 0 -1.352903 8.342865 4.379061 15 6 0 -1.366161 7.118964 3.456169 16 6 0 -1.476038 7.894210 5.808496 17 6 0 -2.183964 7.277356 8.050534 18 6 0 -0.864696 7.031786 7.769193 19 6 0 2.980425 4.692418 11.260084 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115385 6.360275 10.059254 22 6 0 0.815465 5.786628 10.908686 23 6 0 2.015174 5.282115 10.387268 24 6 0 2.268687 5.360142 9.011575 25 6 0 1.328051 5.933153 8.170867 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185422 9.289384 1.978349 28 6 0 1.299988 9.719849 0.665842 29 6 0 0.336208 10.505668 0.054437 30 6 0 -0.782281 10.869042 0.796882 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000108 11.862391 6.079607 33 1 0 0.813056 12.606183 3.508454 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977340 4.142493 36 1 0 -2.733959 7.070005 8.957329 37 1 0 -1.029272 6.766951 10.479614 38 1 0 0.623744 5.734112 11.974932 39 1 0 3.197069 4.969507 8.608825 40 1 0 1.518902 5.987259 7.104935 41 1 0 1.958327 8.675353 2.423475 42 1 0 0.459789 10.823365 -0.974724 43 1 0 -1.569053 11.481933 0.371089 44 1 0 -0.941550 11.084406 4.839245 45 1 0 -0.251309 10.109640 6.148737 46 1 0 -0.485288 6.498879 3.638159 47 1 0 -2.260636 6.517200 3.635757 48 1 0 -1.365685 7.427312 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916351 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441391 3.879047 5.595335 2.844282 0.000000 6 N 5.931244 5.179516 6.185453 3.081462 1.348543 7 N 7.626794 5.319517 5.638922 4.495716 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375179 9 N 9.342805 12.683418 13.135879 9.004151 10.161690 10 C 7.211650 5.837827 6.159974 4.060486 2.081029 11 C 6.590649 4.012431 5.246342 3.808662 1.344522 12 C 4.083915 3.009983 5.825426 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712547 3.806204 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333867 9.519655 4.973067 5.919757 18 C 2.540638 6.346785 8.770157 4.068364 5.337647 19 C 8.183164 11.567598 12.236832 7.970188 9.162865 20 C 3.979676 7.629915 9.467178 4.744726 6.048311 21 C 4.695248 8.721904 10.824733 6.068916 7.046813 22 C 6.069246 9.946386 11.620032 6.954912 7.955412 23 C 6.759228 10.210639 11.198754 6.757107 7.996389 24 C 6.292591 9.301330 9.893010 5.599135 7.132007 25 C 4.977814 7.982395 8.956427 4.461164 6.108905 26 C 5.260879 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922490 2.342247 3.607710 4.796000 4.704774 31 C 5.602183 1.352672 4.066159 3.684594 3.674991 32 H 7.998998 6.912943 6.801775 4.784026 3.123134 33 H 6.771955 3.404824 5.057474 4.299520 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244509 10.599482 6.036818 6.843489 37 H 4.419105 8.734610 11.356649 6.573141 7.301743 38 H 6.765908 10.809667 12.669606 7.977222 8.806525 39 H 7.118195 9.739923 9.729630 5.785960 7.456379 40 H 4.922001 7.361023 7.944947 3.610118 5.607093 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112030 43 H 7.364210 2.554670 4.507669 5.765411 5.434786 44 H 4.146800 2.310692 6.149884 3.359350 2.072127 45 H 3.494273 3.840550 6.765633 2.719231 2.043495 46 H 4.204408 4.648734 5.471388 2.622364 5.176811 47 H 3.462210 4.386494 6.569984 3.940044 5.954572 48 H 4.608838 3.468012 4.877592 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430797 0.000000 9 N 9.176384 11.265829 7.627323 0.000000 10 C 1.320824 1.357194 5.736153 9.952880 0.000000 11 C 2.201438 1.321502 5.663100 11.335842 2.085608 12 C 2.431695 3.599831 3.369527 10.035431 3.470162 13 C 3.293629 4.409104 2.965390 10.001754 4.286426 14 C 4.606403 5.891174 2.475586 10.044272 5.723955 15 C 5.734113 6.925397 3.169172 10.357325 6.776803 16 C 4.710966 6.426967 1.304380 8.888125 5.982041 17 C 6.029219 8.036140 2.305425 7.756020 7.344986 18 C 5.241765 7.365722 1.377540 6.858430 6.547683 19 C 8.243818 10.390883 6.482208 1.162479 9.105179 20 C 5.630251 7.867191 2.461140 5.389747 6.854091 21 C 6.547427 8.799038 3.730687 4.829850 7.727829 22 C 7.270573 9.521324 4.875022 3.508335 8.343754 23 C 7.190363 9.401649 5.085704 2.591206 8.170488 24 C 6.363467 8.533026 4.248316 3.508902 7.345101 25 C 5.530831 7.726985 2.867744 4.831009 6.645741 26 C 4.018067 4.363504 4.421553 11.335315 4.647514 27 C 4.390311 4.473173 5.177617 11.501024 4.770023 28 C 5.474338 5.047074 6.526875 12.814196 5.615339 29 C 6.166008 5.501313 7.202011 13.905229 6.287929 30 C 5.907621 5.408154 6.683547 13.778273 6.194961 31 C 4.902425 4.858703 5.358713 12.559588 5.424183 32 H 2.100209 2.150289 6.357003 9.658111 1.081901 33 H 3.230214 2.148926 6.155774 12.279145 3.145715 34 H 3.253735 5.037947 1.905805 8.155855 4.394675 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899152 8.925825 3.349426 7.712845 8.199219 37 H 6.919608 9.124988 4.072021 5.633692 8.124359 38 H 8.103922 10.335535 5.833613 3.490935 9.145872 39 H 6.619741 8.676853 4.888209 3.492330 7.480780 40 H 5.115361 7.205849 2.520775 5.645355 6.206878 41 H 4.181885 4.544963 4.920268 10.692401 4.576213 42 H 7.113263 6.226654 8.275346 14.906666 7.112543 43 H 6.704506 6.077644 7.445160 14.691759 6.963776 44 H 3.259602 3.955543 4.080058 10.965154 4.116279 45 H 2.520742 4.186082 2.760404 9.208928 3.749354 46 H 5.634847 6.959450 2.985555 9.629294 6.662827 47 H 6.634149 7.914831 3.468626 10.540052 7.738670 48 H 6.076897 6.932246 4.175803 11.318454 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206961 4.782687 4.811616 3.912248 4.669269 18 C 6.669426 4.379720 4.263871 3.667461 4.342953 19 C 10.374502 8.959074 8.918726 8.913584 9.256459 20 C 7.386167 5.359539 5.275984 4.929740 5.473938 21 C 8.379384 6.405338 6.522815 6.142207 6.763193 22 C 9.258859 7.483802 7.588397 7.339766 7.878745 23 C 9.256727 7.670924 7.619977 7.537286 7.927646 24 C 8.367848 6.824734 6.587827 6.593386 6.867905 25 C 7.390211 5.626449 5.332676 5.231828 5.558175 26 C 3.299747 2.514497 1.523586 2.534748 2.994842 27 C 3.724048 3.582629 2.532698 3.619725 3.661318 28 C 4.385390 4.722796 3.806959 4.766751 4.653910 29 C 4.687416 5.081946 4.350881 5.121835 5.093094 30 C 4.351609 4.392888 3.848361 4.420315 4.634200 31 C 3.660611 3.108406 2.562015 3.123686 3.613628 32 H 3.130601 4.456956 5.211542 6.628246 7.627540 33 H 1.081162 2.855913 3.585505 4.860578 5.904345 34 H 4.397161 2.661771 1.921872 2.470082 3.062074 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125460 5.740514 5.870901 4.948538 5.668865 37 H 8.625133 6.561801 6.816815 6.309120 7.040326 38 H 10.098530 8.346808 8.551251 8.271033 8.857023 39 H 8.615001 7.279924 6.928045 7.069137 7.210624 40 H 6.837133 5.136379 4.614035 4.607226 4.787258 41 H 4.018576 3.823988 2.724626 3.859937 3.813270 42 H 5.519596 6.129948 5.434746 6.172661 6.057185 43 H 4.996909 5.073693 4.697673 5.095518 5.347371 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068711 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749205 10.281015 6.755768 27 C 4.868256 7.229969 6.544739 10.512123 7.359888 28 C 6.122596 8.522756 7.897413 11.846387 8.739473 29 C 6.573672 8.983921 8.545613 12.897763 9.538755 30 C 5.869174 8.214645 7.958923 12.719561 9.088156 31 C 4.527891 6.852968 6.606899 11.479949 7.760432 32 H 6.768171 7.946688 7.060861 8.904247 7.157151 33 H 5.721262 7.616365 7.214059 11.287734 8.079082 34 H 2.423307 4.170788 3.155574 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215237 6.603771 2.939255 37 H 4.825936 2.737565 2.728298 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881614 4.632053 2.674488 3.407301 40 H 3.779799 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746493 6.893092 42 H 7.638027 10.050815 9.622184 13.915195 10.609145 43 H 6.515045 8.776700 8.662094 13.614899 9.866101 44 H 3.376756 5.133187 5.001424 9.872516 6.121801 45 H 2.554184 3.920947 3.532040 8.118883 4.475624 46 H 2.763856 4.791719 4.182509 8.565524 5.078147 47 H 2.689340 4.480398 4.393033 9.430213 5.579036 48 H 3.434342 5.703699 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029964 9.070148 9.021932 7.912596 6.702598 27 C 8.693262 9.599848 9.351823 8.128879 7.044992 28 C 10.076022 10.982752 10.710326 9.465552 8.406263 29 C 10.839031 11.845411 11.699224 10.509103 9.368463 30 C 10.323045 11.429449 11.446179 10.350728 9.120974 31 C 8.969697 10.100010 10.178246 9.135219 7.873593 32 H 7.940287 8.389090 8.111469 7.339856 6.831480 33 H 9.098700 10.063287 10.119542 9.214570 8.156755 34 H 5.101007 5.995346 5.840103 4.722210 3.528047 35 H 6.800795 8.069979 8.397423 7.540836 6.166307 36 H 2.928291 4.248913 5.272147 5.287064 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244089 9.036021 8.656749 7.381735 6.399174 42 H 11.916319 12.911648 12.736543 11.525844 10.407204 43 H 11.054640 12.213246 12.312931 11.263329 10.000936 44 H 7.088615 8.245706 8.555078 7.776963 6.541117 45 H 5.419258 6.517941 6.812274 6.091301 4.901676 46 H 6.433234 7.420230 7.299540 6.144486 4.914640 47 H 6.774071 7.930424 8.086463 7.124112 5.812660 48 H 7.825989 8.928259 8.927682 7.816093 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600279 6.417942 7.181054 7.194801 33 H 3.148162 3.671652 4.080254 4.070600 3.593798 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294816 8.306224 9.593913 10.024530 9.210571 37 H 8.335432 9.139970 10.509767 11.159161 10.518720 38 H 10.049563 10.624834 12.009951 12.843233 12.381164 39 H 8.134075 8.165248 9.447521 10.583533 10.567223 40 H 5.881358 6.107137 7.445943 8.457205 8.301734 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651460 4.732497 5.438040 5.221052 47 H 4.004022 4.723064 5.635194 5.956286 5.402155 48 H 2.662844 3.187462 3.923781 4.232160 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026042 4.972634 0.000000 35 H 2.829463 7.117589 4.766391 3.474561 0.000000 36 H 7.850878 8.751908 8.539369 5.213390 5.205144 37 H 9.141945 8.403466 9.278356 5.631060 6.814881 38 H 11.035659 9.149343 10.906073 7.019982 8.938918 39 H 9.429222 7.386045 9.487683 5.010177 8.078585 40 H 7.113775 6.459478 7.565913 2.740063 5.624286 41 H 3.368894 5.262450 4.235593 3.170677 4.520368 42 H 3.389605 7.960968 4.837574 6.929719 6.060490 43 H 2.135754 7.984202 4.096516 6.552614 4.572661 44 H 2.806491 5.154002 2.676836 3.641806 2.556948 45 H 4.104421 4.599071 3.786382 2.555045 3.024813 46 H 4.246076 7.405856 6.245132 2.639475 3.062180 47 H 4.424373 8.587222 6.821987 3.870945 2.512267 48 H 3.062523 7.870426 5.725294 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305462 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301638 4.959095 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801655 10.082774 7.316170 5.416181 42 H 11.087534 12.242290 13.914775 11.558753 9.475787 43 H 9.723458 11.167126 13.133734 11.532038 9.223426 44 H 6.023850 7.103653 9.055044 8.290350 6.096563 45 H 4.826088 5.525875 7.338631 6.660654 4.587154 46 H 5.803126 6.868282 8.444915 6.372304 4.036963 47 H 5.371104 6.958234 8.858595 7.544091 5.157610 48 H 6.700432 8.105736 9.917368 8.081576 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562592 7.194356 6.082833 1.772392 0.000000 46 H 3.490523 6.393203 6.056329 4.762125 4.404014 47 H 4.891514 6.870248 5.982050 4.903850 4.822664 48 H 3.550620 5.129055 4.541985 4.412030 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592843043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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 3.44D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 2855 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000019 0.000000597 0.000000240 2 9 0.000000346 0.000001058 0.000000621 3 9 -0.000000290 0.000000465 -0.000000064 4 8 -0.000000071 -0.000000009 -0.000000018 5 7 0.000000580 -0.000000148 0.000000544 6 7 0.000000620 -0.000000530 0.000000139 7 7 0.000001101 -0.000000429 0.000000646 8 7 -0.000000080 0.000000003 -0.000000131 9 7 -0.000000407 -0.000002063 -0.000001082 10 6 0.000000856 -0.000000604 0.000000322 11 6 0.000000747 -0.000000207 0.000000460 12 6 0.000000447 0.000000268 0.000000391 13 6 -0.000000023 0.000000317 0.000000130 14 6 -0.000000196 0.000000599 0.000000114 15 6 -0.000000563 0.000000824 -0.000000089 16 6 -0.000000232 0.000000424 0.000000094 17 6 -0.000000084 0.000000156 0.000000004 18 6 -0.000000126 -0.000000109 -0.000000163 19 6 -0.000000440 -0.000001686 -0.000000993 20 6 -0.000000189 -0.000000557 -0.000000367 21 6 -0.000000130 -0.000000700 -0.000000373 22 6 -0.000000257 -0.000001092 -0.000000505 23 6 -0.000000236 -0.000001371 -0.000000737 24 6 -0.000000395 -0.000001127 -0.000000787 25 6 -0.000000459 -0.000000688 -0.000000603 26 6 0.000000019 0.000000570 0.000000195 27 6 -0.000000177 0.000000425 0.000000090 28 6 -0.000000181 0.000000650 0.000000134 29 6 -0.000000028 0.000000965 0.000000359 30 6 0.000000106 0.000001132 0.000000580 31 6 0.000000162 0.000000917 0.000000481 32 1 0.000000888 -0.000001044 0.000000252 33 1 0.000000800 0.000000257 0.000000659 34 1 -0.000000123 -0.000000133 -0.000000179 35 1 -0.000000004 0.000000859 0.000000342 36 1 -0.000000042 0.000000144 0.000000013 37 1 0.000000069 -0.000000604 -0.000000190 38 1 -0.000000080 -0.000001262 -0.000000513 39 1 -0.000000568 -0.000001285 -0.000000940 40 1 -0.000000457 -0.000000592 -0.000000550 41 1 -0.000000262 0.000000138 -0.000000131 42 1 -0.000000053 0.000001146 0.000000391 43 1 0.000000249 0.000001406 0.000000713 44 1 0.000000579 0.000000417 0.000000630 45 1 0.000000478 0.000000012 0.000000309 46 1 -0.000000675 0.000000527 -0.000000285 47 1 -0.000000666 0.000000989 -0.000000114 48 1 -0.000000573 0.000000973 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000597 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 0.000000032 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -1.82D-12 DEPred=-1.73D-11 R= 1.05D-01 Trust test= 1.05D-01 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.82313705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.201238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976626 6.695423 2 9 0 -1.994689 10.815164 2.800202 3 9 0 2.387066 9.360032 -0.035993 4 8 0 1.081030 8.426380 4.479689 5 7 0 1.111809 11.204128 5.090490 6 7 0 2.122536 10.931638 5.940636 7 7 0 2.691125 12.623237 4.552736 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765544 4.212368 11.970362 10 6 0 3.042685 11.807410 5.578801 11 6 0 1.467816 12.209640 4.271988 12 6 0 -0.110347 10.433938 5.116215 13 6 0 -0.055250 9.193685 4.184281 14 6 0 -1.352908 8.342870 4.379063 15 6 0 -1.366170 7.118970 3.456170 16 6 0 -1.476041 7.894214 5.808498 17 6 0 -2.183968 7.277350 8.050532 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980431 4.692430 11.260085 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115400 6.360245 10.059250 22 6 0 0.815453 5.786602 10.908682 23 6 0 2.015177 5.282123 10.387268 24 6 0 2.268705 5.360181 9.011580 25 6 0 1.328066 5.933188 8.170872 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185416 9.289380 1.978347 28 6 0 1.299982 9.719843 0.665839 29 6 0 0.336203 10.505665 0.054434 30 6 0 -0.782284 10.869044 0.796881 31 6 0 -0.894952 10.438600 2.108466 32 1 0 4.000113 11.862373 6.079622 33 1 0 0.813086 12.606164 3.508438 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977347 4.142498 36 1 0 -2.733964 7.069997 8.957326 37 1 0 -1.029300 6.766893 10.479608 38 1 0 0.623720 5.734061 11.974924 39 1 0 3.197099 4.969573 8.608833 40 1 0 1.518929 5.987317 7.104943 41 1 0 1.958319 8.675347 2.423472 42 1 0 0.459783 10.823361 -0.974726 43 1 0 -1.569054 11.481936 0.371089 44 1 0 -0.941544 11.084414 4.839243 45 1 0 -0.251310 10.109644 6.148735 46 1 0 -0.485298 6.498883 3.638158 47 1 0 -2.260646 6.517207 3.635761 48 1 0 -1.365696 7.427318 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916358 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441399 3.879051 5.595337 2.844277 0.000000 6 N 5.931245 5.179520 6.185468 3.081464 1.348543 7 N 7.626803 5.319526 5.638918 4.495704 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375174 9 N 9.342805 12.683416 13.135876 9.004149 10.161677 10 C 7.211654 5.837834 6.159985 4.060481 2.081029 11 C 6.590661 4.012438 5.246331 3.808648 1.344522 12 C 4.083924 3.009983 5.825427 2.419677 1.444825 13 C 4.031223 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874925 2.437448 3.842884 15 C 3.712542 3.806203 5.595029 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333872 9.519654 4.973068 5.919762 18 C 2.540639 6.346787 8.770156 4.068364 5.337647 19 C 8.183165 11.567597 12.236828 7.970186 9.162852 20 C 3.979676 7.629916 9.467176 4.744726 6.048307 21 C 4.695247 8.721915 10.824740 6.068925 7.046831 22 C 6.069245 9.946395 11.620038 6.954919 7.955424 23 C 6.759229 10.210639 11.198751 6.757105 7.996379 24 C 6.292593 9.301322 9.892997 5.599123 7.131975 25 C 4.977816 7.982386 8.956415 4.461150 6.108873 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945814 5.143079 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602187 1.352672 4.066159 3.684594 3.674995 32 H 7.998998 6.912951 6.801793 4.784023 3.123134 33 H 6.771972 3.404831 5.057447 4.299502 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111166 36 H 2.447718 7.244515 10.599481 6.036819 6.843496 37 H 4.419104 8.734630 11.356663 6.573159 7.301781 38 H 6.765907 10.809681 12.669617 7.977234 8.806549 39 H 7.118197 9.739908 9.729610 5.785939 7.456330 40 H 4.922004 7.361006 7.944925 3.610089 5.607039 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146815 2.310691 6.149883 3.359350 2.072128 45 H 3.494281 3.840548 6.765634 2.719232 2.043495 46 H 4.204403 4.648733 5.471383 2.622365 5.176809 47 H 3.462201 4.386494 6.569981 3.940045 5.954571 48 H 4.608832 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430786 0.000000 9 N 9.176365 11.265801 7.627323 0.000000 10 C 1.320824 1.357194 5.736142 9.952851 0.000000 11 C 2.201438 1.321502 5.663093 11.335823 2.085608 12 C 2.431695 3.599831 3.369526 10.035427 3.470162 13 C 3.293632 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169174 10.357330 6.776802 16 C 4.710962 6.426965 1.304380 8.888125 5.982036 17 C 6.029217 8.036145 2.305425 7.756022 7.344985 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243800 10.390857 6.482208 1.162479 9.105152 20 C 5.630241 7.867181 2.461140 5.389748 6.854078 21 C 6.547440 8.799053 3.730690 4.829850 7.727841 22 C 7.270581 9.521332 4.875024 3.508335 8.343760 23 C 7.190347 9.401628 5.085705 2.591206 8.170465 24 C 6.363426 8.532977 4.248314 3.508902 7.345051 25 C 5.530790 7.726939 2.867741 4.831009 6.645693 26 C 4.018075 4.363503 4.421553 11.335313 4.647520 27 C 4.390323 4.473169 5.177615 11.501021 4.770031 28 C 5.474352 5.047073 6.526874 12.814192 5.615350 29 C 6.166020 5.501317 7.202010 13.905226 6.287942 30 C 5.907631 5.408161 6.683547 13.778271 6.194972 31 C 4.902433 4.858708 5.358713 12.559586 5.424192 32 H 2.100209 2.150289 6.356990 9.658075 1.081901 33 H 3.230214 2.148926 6.155769 12.279128 3.145715 34 H 3.253732 5.037934 1.905804 8.155853 4.394666 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899151 8.925832 3.349426 7.712848 8.199219 37 H 6.919642 9.125028 4.072026 5.633691 8.124395 38 H 8.103943 10.335559 5.833616 3.490935 9.145893 39 H 6.619682 8.676779 4.888205 3.492330 7.480706 40 H 5.115297 7.205778 2.520770 5.645355 6.206805 41 H 4.181897 4.544954 4.920266 10.692397 4.576219 42 H 7.113277 6.226659 8.275346 14.906663 7.112556 43 H 6.704515 6.077654 7.445160 14.691757 6.963788 44 H 3.259600 3.955547 4.080061 10.965152 4.116279 45 H 2.520738 4.186082 2.760403 9.208926 3.749351 46 H 5.634849 6.959441 2.985558 9.629301 6.662824 47 H 6.634149 7.914827 3.468628 10.540059 7.738668 48 H 6.076901 6.932243 4.175805 11.318460 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518999 1.503243 2.479218 17 C 7.206969 4.782695 4.811619 3.912248 4.669265 18 C 6.669426 4.379724 4.263872 3.667462 4.342953 19 C 10.374485 8.959071 8.918725 8.913585 9.256463 20 C 7.386161 5.359541 5.275984 4.929740 5.473939 21 C 8.379403 6.405356 6.522826 6.142211 6.763191 22 C 9.258871 7.483816 7.588405 7.339769 7.878744 23 C 9.256713 7.670922 7.619976 7.537287 7.927650 24 C 8.367809 6.824717 6.587817 6.593385 6.867913 25 C 7.390174 5.626430 5.332665 5.231826 5.558183 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619725 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653907 29 C 4.687413 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420316 4.634198 31 C 3.660613 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860576 5.904336 34 H 4.397149 2.661770 1.921872 2.470083 3.062076 35 H 4.899176 2.735812 2.167488 1.093491 2.153882 36 H 8.125471 5.740523 5.870904 4.948537 5.668860 37 H 8.625174 6.561835 6.816835 6.309127 7.040321 38 H 10.098556 8.346831 8.551264 8.271037 8.857020 39 H 8.614941 7.279895 6.928027 7.069134 7.210636 40 H 6.837071 5.136343 4.614011 4.607222 4.787272 41 H 4.018561 3.823989 2.724626 3.859935 3.813267 42 H 5.519594 6.129948 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732535 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281013 6.755768 27 C 4.868255 7.229969 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983923 8.545613 12.897761 9.538755 30 C 5.869175 8.214648 7.958924 12.719560 9.088156 31 C 4.527892 6.852972 6.606901 11.479947 7.760433 32 H 6.768165 7.946683 7.060850 8.904213 7.157134 33 H 5.721264 7.616378 7.214062 11.287719 8.079079 34 H 2.423306 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915192 10.609144 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376762 5.133200 5.001431 9.872515 6.121806 45 H 2.554185 3.920956 3.532045 8.118882 4.475627 46 H 2.763856 4.791716 4.182509 8.565531 5.078149 47 H 2.689339 4.480391 4.393032 9.430218 5.579037 48 H 3.434342 5.703695 5.399227 10.233808 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070156 9.021930 7.912585 6.702587 27 C 8.693270 9.599854 9.351821 8.128867 7.044980 28 C 10.076029 10.982758 10.710324 9.465541 8.406251 29 C 10.839040 11.845418 11.699222 10.509092 9.368452 30 C 10.323055 11.429457 11.446178 10.350718 9.120964 31 C 8.969707 10.100018 10.178245 9.135209 7.873583 32 H 7.940295 8.389092 8.111440 7.339798 6.831427 33 H 9.098721 10.063302 10.119531 9.214535 8.156722 34 H 5.101016 5.995353 5.840102 4.722199 3.528034 35 H 6.800798 8.069981 8.397423 7.540833 6.166304 36 H 2.928286 4.248911 5.272150 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244096 9.036027 8.656746 7.381723 6.399161 42 H 11.916328 12.911655 12.736541 11.525834 10.407193 43 H 11.054650 12.213254 12.312930 11.263320 10.000927 44 H 7.088636 8.245723 8.555078 7.776949 6.541102 45 H 5.419279 6.517957 6.812274 6.091285 4.901658 46 H 6.433232 7.420230 7.299546 6.144497 4.914651 47 H 6.774063 7.930419 8.086467 7.124125 5.812673 48 H 7.825988 8.928259 8.927686 7.816100 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600291 6.417958 7.181071 7.194815 33 H 3.148148 3.671629 4.080231 4.070584 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294818 8.306224 9.593913 10.024531 9.210574 37 H 8.335450 9.139986 10.509783 11.159179 10.518738 38 H 10.049576 10.624846 12.009962 12.843245 12.381177 39 H 8.134056 8.165228 9.447501 10.583514 10.567205 40 H 5.881336 6.107113 7.445921 8.457185 8.301715 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723062 5.635191 5.956284 5.402154 48 H 2.662843 3.187461 3.923779 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026034 4.972620 0.000000 35 H 2.829465 7.117589 4.766395 3.474561 0.000000 36 H 7.850882 8.751905 8.539385 5.213391 5.205143 37 H 9.141964 8.403499 9.278399 5.631076 6.814888 38 H 11.035672 9.149362 10.906102 7.019993 8.938922 39 H 9.429205 7.385962 9.487628 5.010159 8.078580 40 H 7.113756 6.459399 7.565857 2.740034 5.624280 41 H 3.368894 5.262460 4.235568 3.170676 4.520368 42 H 3.389605 7.960987 4.837558 6.929719 6.060491 43 H 2.135754 7.984216 4.096516 6.552614 4.572663 44 H 2.806490 5.154002 2.676844 3.641807 2.556951 45 H 4.104420 4.599068 3.786386 2.555046 3.024809 46 H 4.246074 7.405854 6.245119 2.639478 3.062180 47 H 4.424373 8.587221 6.821982 3.870947 2.512267 48 H 3.062522 7.870430 5.725284 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305448 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763467 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801670 10.082785 7.316148 5.416155 42 H 11.087535 12.242307 13.914787 11.558734 9.475767 43 H 9.723461 11.167145 13.133748 11.532022 9.223409 44 H 6.023863 7.103690 9.055069 8.290324 6.096534 45 H 4.826097 5.525913 7.338657 6.660626 4.587118 46 H 5.803122 6.868276 8.444913 6.372319 4.036982 47 H 5.371096 6.958218 8.858585 7.544110 5.157635 48 H 6.700427 8.105733 9.917367 8.081586 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490519 6.393198 6.056326 4.762127 4.404015 47 H 4.891511 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595253013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000015 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2427 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1330 708. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000005 0.000000603 0.000000219 2 9 0.000000294 0.000001070 0.000000660 3 9 -0.000000350 0.000000500 -0.000000033 4 8 -0.000000142 -0.000000008 -0.000000133 5 7 0.000000624 -0.000000105 0.000000304 6 7 0.000000721 -0.000000600 0.000000407 7 7 0.000000799 -0.000000493 0.000000505 8 7 -0.000000201 0.000000011 -0.000000114 9 7 -0.000000510 -0.000002010 -0.000001174 10 6 0.000000827 -0.000000675 0.000000251 11 6 0.000000901 0.000000095 0.000000580 12 6 0.000000431 0.000000104 0.000000384 13 6 0.000000087 0.000000309 0.000000185 14 6 -0.000000117 0.000000614 0.000000145 15 6 -0.000000545 0.000000775 -0.000000090 16 6 -0.000000136 0.000000405 0.000000013 17 6 -0.000000031 0.000000174 0.000000004 18 6 -0.000000188 -0.000000150 -0.000000080 19 6 -0.000000149 -0.000001868 -0.000000733 20 6 -0.000000212 -0.000000517 -0.000000348 21 6 -0.000000085 -0.000000711 -0.000000398 22 6 -0.000000232 -0.000001049 -0.000000521 23 6 -0.000000463 -0.000001246 -0.000000827 24 6 -0.000000464 -0.000001129 -0.000000906 25 6 -0.000000399 -0.000000755 -0.000000555 26 6 0.000000015 0.000000563 0.000000248 27 6 -0.000000110 0.000000414 0.000000022 28 6 -0.000000165 0.000000626 0.000000107 29 6 -0.000000028 0.000000988 0.000000370 30 6 0.000000160 0.000001123 0.000000501 31 6 0.000000134 0.000000930 0.000000450 32 1 0.000000891 -0.000001039 0.000000256 33 1 0.000000845 0.000000215 0.000000734 34 1 -0.000000176 -0.000000103 -0.000000142 35 1 -0.000000017 0.000000892 0.000000323 36 1 -0.000000004 0.000000129 0.000000038 37 1 0.000000060 -0.000000542 -0.000000181 38 1 -0.000000033 -0.000001247 -0.000000517 39 1 -0.000000576 -0.000001329 -0.000000911 40 1 -0.000000487 -0.000000622 -0.000000582 41 1 -0.000000258 0.000000151 -0.000000124 42 1 -0.000000049 0.000001135 0.000000417 43 1 0.000000243 0.000001399 0.000000730 44 1 0.000000583 0.000000442 0.000000565 45 1 0.000000456 0.000000026 0.000000383 46 1 -0.000000685 0.000000540 -0.000000290 47 1 -0.000000685 0.000000978 -0.000000113 48 1 -0.000000570 0.000000985 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000599 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 0.000000047 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= 1.77D-11 DEPred=-7.20D-12 R=-2.46D+00 Trust test=-2.46D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.84669671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 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0.00000 3.13965 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11741 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13301 0.00000 0.00000 -0.00000 -0.00000 -3.13301 D99 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.109250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976632 6.695422 2 9 0 -1.994690 10.815153 2.800200 3 9 0 2.387081 9.360052 -0.035985 4 8 0 1.081035 8.426379 4.479690 5 7 0 1.111797 11.204134 5.090490 6 7 0 2.122535 10.931644 5.940622 7 7 0 2.691090 12.623271 4.552744 8 7 0 -0.489726 7.380860 6.490457 9 7 0 3.765533 4.212345 11.970361 10 6 0 3.042670 11.807432 5.578792 11 6 0 1.467783 12.209664 4.272002 12 6 0 -0.110351 10.433932 5.116218 13 6 0 -0.055247 9.193681 4.184281 14 6 0 -1.352902 8.342860 4.379058 15 6 0 -1.366155 7.118960 3.456167 16 6 0 -1.476037 7.894206 5.808494 17 6 0 -2.183962 7.277359 8.050534 18 6 0 -0.864695 7.031785 7.769192 19 6 0 2.980423 4.692412 11.260083 20 6 0 0.122872 6.437168 8.679379 21 6 0 -0.115373 6.360299 10.059256 22 6 0 0.815476 5.786651 10.908688 23 6 0 2.015172 5.282111 10.387267 24 6 0 2.268675 5.360114 9.011571 25 6 0 1.328040 5.933126 8.170862 26 6 0 0.069024 9.646631 2.734899 27 6 0 1.185426 9.289388 1.978351 28 6 0 1.299993 9.719854 0.665844 29 6 0 0.336212 10.505672 0.054438 30 6 0 -0.782279 10.869043 0.796883 31 6 0 -0.894949 10.438595 2.108466 32 1 0 4.000103 11.862398 6.079603 33 1 0 0.813040 12.606193 3.508465 34 1 0 0.897913 7.979762 5.329480 35 1 0 -2.211505 8.977334 4.142490 36 1 0 -2.733956 7.070011 8.957330 37 1 0 -1.029250 6.766996 10.479619 38 1 0 0.623765 5.734154 11.974937 39 1 0 3.197047 4.969458 8.608818 40 1 0 1.518881 5.987214 7.104928 41 1 0 1.958331 8.675358 2.423477 42 1 0 0.459794 10.823371 -0.974721 43 1 0 -1.569052 11.481932 0.371089 44 1 0 -0.941555 11.084401 4.839246 45 1 0 -0.251310 10.109635 6.148737 46 1 0 -0.485282 6.498876 3.638159 47 1 0 -2.260630 6.517194 3.635753 48 1 0 -1.365677 7.427307 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916347 0.000000 3 F 8.710051 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441384 3.879046 5.595332 2.844284 0.000000 6 N 5.931240 5.179514 6.185445 3.081460 1.348543 7 N 7.626786 5.319514 5.638923 4.495722 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375181 9 N 9.342804 12.683418 13.135881 9.004152 10.161695 10 C 7.211645 5.837824 6.159967 4.060488 2.081029 11 C 6.590640 4.012428 5.246347 3.808669 1.344522 12 C 4.083907 3.009984 5.825426 2.419677 1.444825 13 C 4.031217 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874927 2.437447 3.842884 15 C 3.712552 3.806205 5.595034 2.957310 5.049743 16 C 1.734623 4.225017 7.157537 2.930452 4.262398 17 C 1.713046 6.333863 9.519656 4.973065 5.919751 18 C 2.540638 6.346782 8.770158 4.068363 5.337645 19 C 8.183164 11.567598 12.236833 7.970189 9.162869 20 C 3.979676 7.629913 9.467179 4.744726 6.048311 21 C 4.695248 8.721895 10.824726 6.068907 7.046795 22 C 6.069246 9.946379 11.620027 6.954905 7.955398 23 C 6.759228 10.210638 11.198754 6.757107 7.996392 24 C 6.292590 9.301336 9.893017 5.599144 7.132027 25 C 4.977813 7.982402 8.956436 4.461174 6.108926 26 C 5.260877 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654735 28 C 7.588177 4.075548 1.343050 4.033168 4.670760 29 C 7.835389 3.614981 2.350891 4.945814 5.143073 30 C 6.922488 2.342247 3.607710 4.796000 4.704772 31 C 5.602180 1.352672 4.066159 3.684594 3.674989 32 H 7.998995 6.912941 6.801765 4.784027 3.123134 33 H 6.771945 3.404821 5.057486 4.299528 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240283 35 H 2.843563 2.286117 6.225201 3.355306 4.111166 36 H 2.447720 7.244506 10.599483 6.036816 6.843482 37 H 4.419106 8.734594 11.356636 6.573127 7.301710 38 H 6.765909 10.809656 12.669596 7.977211 8.806501 39 H 7.118193 9.739935 9.729644 5.785975 7.456413 40 H 4.921998 7.361037 7.944964 3.610140 5.607132 41 H 6.555294 4.510767 2.588742 2.249367 3.771510 42 H 8.869088 4.502731 2.595567 5.990168 6.112027 43 H 7.364208 2.554670 4.507669 5.765411 5.434783 44 H 4.146790 2.310692 6.149885 3.359350 2.072127 45 H 3.494266 3.840551 6.765632 2.719231 2.043496 46 H 4.204412 4.648735 5.471392 2.622363 5.176812 47 H 3.462217 4.386494 6.569987 3.940043 5.954572 48 H 4.608842 3.468013 4.877594 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442330 6.430801 0.000000 9 N 9.176391 11.265840 7.627323 0.000000 10 C 1.320824 1.357194 5.736158 9.952891 0.000000 11 C 2.201438 1.321502 5.663103 11.335850 2.085608 12 C 2.431695 3.599831 3.369527 10.035432 3.470162 13 C 3.293628 4.409106 2.965391 10.001755 4.286426 14 C 4.606402 5.891175 2.475585 10.044272 5.723956 15 C 5.734112 6.925400 3.169170 10.357322 6.776803 16 C 4.710967 6.426968 1.304380 8.888125 5.982042 17 C 6.029216 8.036134 2.305425 7.756020 7.344982 18 C 5.241765 7.365722 1.377540 6.858430 6.547684 19 C 8.243824 10.390892 6.482208 1.162478 9.105188 20 C 5.630253 7.867193 2.461140 5.389747 6.854094 21 C 6.547410 8.799019 3.730685 4.829851 7.727811 22 C 7.270559 9.521309 4.875020 3.508336 8.343740 23 C 7.190368 9.401657 5.085704 2.591206 8.170496 24 C 6.363491 8.533055 4.248317 3.508903 7.345131 25 C 5.530856 7.727013 2.867746 4.831009 6.645770 26 C 4.018062 4.363505 4.421554 11.335316 4.647511 27 C 4.390304 4.473175 5.177617 11.501025 4.770018 28 C 5.474330 5.047075 6.526876 12.814196 5.615333 29 C 6.166001 5.501311 7.202011 13.905230 6.287923 30 C 5.907616 5.408152 6.683547 13.778274 6.194955 31 C 4.902421 4.858701 5.358713 12.559588 5.424179 32 H 2.100209 2.150289 6.357008 9.658124 1.081901 33 H 3.230214 2.148926 6.155776 12.279152 3.145715 34 H 3.253736 5.037954 1.905806 8.155855 4.394679 35 H 5.082963 6.123447 3.320573 10.941009 6.138305 36 H 6.899148 8.925817 3.349426 7.712844 8.199213 37 H 6.919575 9.124951 4.072017 5.633693 8.124324 38 H 8.103898 10.335507 5.833611 3.490935 9.145845 39 H 6.619781 8.676900 4.888211 3.492330 7.480828 40 H 5.115407 7.205898 2.520779 5.645356 6.206929 41 H 4.181878 4.544967 4.920269 10.692402 4.576209 42 H 7.113256 6.226652 8.275347 14.906667 7.112536 43 H 6.704501 6.077640 7.445160 14.691759 6.963771 44 H 3.259603 3.955542 4.080057 10.965155 4.116279 45 H 2.520744 4.186081 2.760404 9.208928 3.749355 46 H 5.634845 6.959455 2.985552 9.629290 6.662828 47 H 6.634149 7.914833 3.468624 10.540050 7.738670 48 H 6.076894 6.932248 4.175801 11.318451 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379862 1.552341 0.000000 14 C 4.787472 2.541636 1.563887 0.000000 15 C 5.883202 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965561 2.518997 1.503243 2.479218 17 C 7.206953 4.782680 4.811614 3.912248 4.669272 18 C 6.669424 4.379716 4.263870 3.667461 4.342954 19 C 10.374509 8.959075 8.918727 8.913584 9.256456 20 C 7.386167 5.359537 5.275983 4.929739 5.473937 21 C 8.379365 6.405321 6.522806 6.142204 6.763195 22 C 9.258845 7.483789 7.588390 7.339764 7.878746 23 C 9.256732 7.670923 7.619976 7.537285 7.927644 24 C 8.367872 6.824747 6.587835 6.593387 6.867899 25 C 7.390235 5.626462 5.332685 5.231830 5.558169 26 C 3.299750 2.514497 1.523586 2.534748 2.994843 27 C 3.724053 3.582628 2.532698 3.619726 3.661320 28 C 4.385394 4.722796 3.806958 4.766752 4.653912 29 C 4.687418 5.081946 4.350881 5.121835 5.093097 30 C 4.351609 4.392888 3.848361 4.420315 4.634202 31 C 3.660611 3.108406 2.562015 3.123686 3.613629 32 H 3.130601 4.456956 5.211541 6.628247 7.627539 33 H 1.081162 2.855912 3.585510 4.860580 5.904350 34 H 4.397167 2.661771 1.921872 2.470082 3.062072 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125450 5.740506 5.870899 4.948538 5.668868 37 H 8.625097 6.561773 6.816799 6.309115 7.040331 38 H 10.098505 8.346788 8.551239 8.271029 8.857026 39 H 8.615040 7.279946 6.928059 7.069140 7.210616 40 H 6.837175 5.136406 4.614053 4.607230 4.787248 41 H 4.018582 3.823988 2.724626 3.859937 3.813271 42 H 5.519598 6.129948 5.434746 6.172662 6.057188 43 H 4.996908 5.073693 4.697673 5.095518 5.347373 44 H 2.718987 1.091202 2.188457 2.810164 4.221127 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068716 4.220177 2.783012 2.168403 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862984 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719455 3.025727 2.501354 3.715883 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428728 2.798542 24 C 5.541136 4.942205 3.762445 2.451167 2.423812 25 C 4.158060 3.762393 2.485251 3.716588 1.401812 26 C 3.860724 6.240622 5.749204 10.281016 6.755767 27 C 4.868256 7.229968 6.544739 10.512124 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983920 8.545612 12.897764 9.538755 30 C 5.869174 8.214643 7.958922 12.719562 9.088155 31 C 4.527890 6.852966 6.606897 11.479949 7.760431 32 H 6.768172 7.946685 7.060863 8.904258 7.157155 33 H 5.721261 7.616356 7.214056 11.287739 8.079081 34 H 2.423306 4.170786 3.155573 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215236 6.603770 2.939254 37 H 4.825932 2.737569 2.728297 4.581539 2.162645 38 H 6.862945 5.066138 4.646251 2.673963 3.406732 39 H 6.183339 5.881611 4.632052 2.674488 3.407301 40 H 3.779801 4.033571 2.685854 4.591071 2.151789 41 H 4.885021 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050815 9.622183 13.915195 10.609144 43 H 6.515044 8.776697 8.662093 13.614900 9.866100 44 H 3.376752 5.133178 5.001418 9.872516 6.121797 45 H 2.554183 3.920939 3.532036 8.118883 4.475620 46 H 2.763856 4.791722 4.182509 8.565521 5.078145 47 H 2.689341 4.480404 4.393035 9.430211 5.579037 48 H 3.434342 5.703701 5.399227 10.233800 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029955 9.070141 9.021931 7.912603 6.702606 27 C 8.693254 9.599841 9.351824 8.128887 7.045000 28 C 10.076014 10.982745 10.710327 9.465560 8.406271 29 C 10.839023 11.845404 11.699224 10.509110 9.368470 30 C 10.323037 11.429442 11.446179 10.350735 9.120981 31 C 8.969688 10.100003 10.178245 9.135225 7.873600 32 H 7.940269 8.389077 8.111479 7.339889 6.831512 33 H 9.098682 10.063273 10.119546 9.214592 8.156776 34 H 5.101000 5.995340 5.840103 4.722217 3.528057 35 H 6.800792 8.069976 8.397423 7.540838 6.166309 36 H 2.928294 4.248916 5.272146 5.287060 4.290786 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393704 2.142599 1.084234 41 H 8.244081 9.036015 8.656749 7.381743 6.399183 42 H 11.916312 12.911641 12.736543 11.525851 10.407211 43 H 11.054632 12.213239 12.312930 11.263335 10.000942 44 H 7.088598 8.245692 8.555076 7.776974 6.541128 45 H 5.419240 6.517926 6.812273 6.091313 4.901690 46 H 6.433236 7.420231 7.299537 6.144478 4.914632 47 H 6.774078 7.930429 8.086461 7.124103 5.812650 48 H 7.825991 8.928259 8.927679 7.816087 6.534620 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616943 5.600273 6.417934 7.181045 7.194795 33 H 3.148169 3.671663 4.080265 4.070608 3.593802 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294814 8.306223 9.593912 10.024529 9.210569 37 H 8.335417 9.139956 10.509753 11.159147 10.518705 38 H 10.049552 10.624824 12.009940 12.843222 12.381152 39 H 8.134088 8.165262 9.447534 10.583546 10.567236 40 H 5.881374 6.107154 7.445959 8.457220 8.301748 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321369 3.651463 4.732500 5.438044 5.221055 47 H 4.004023 4.723065 5.635196 5.956288 5.402157 48 H 2.662844 3.187463 3.923783 4.232162 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462095 0.000000 33 H 3.094463 4.161893 0.000000 34 H 4.431156 5.026045 4.972641 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850876 8.751905 8.539357 5.213388 5.205144 37 H 9.141930 8.403430 9.278320 5.631047 6.814875 38 H 11.035647 9.149316 10.906048 7.019973 8.938915 39 H 9.429235 7.386099 9.487719 5.010190 8.078589 40 H 7.113790 6.459531 7.565952 2.740085 5.624290 41 H 3.368894 5.262444 4.235605 3.170677 4.520369 42 H 3.389605 7.960959 4.837581 6.929719 6.060490 43 H 2.135754 7.984195 4.096517 6.552614 4.572660 44 H 2.806492 5.154002 2.676832 3.641806 2.556947 45 H 4.104422 4.599072 3.786381 2.555045 3.024814 46 H 4.246078 7.405855 6.245140 2.639473 3.062180 47 H 4.424374 8.587222 6.821991 3.870944 2.512267 48 H 3.062525 7.870423 5.725300 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707946 2.456664 0.000000 39 H 6.301633 4.959095 4.305496 0.000000 40 H 4.763451 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801642 10.082764 7.316184 5.416200 42 H 11.087533 12.242276 13.914764 11.558766 9.475801 43 H 9.723455 11.167111 13.133723 11.532051 9.223440 44 H 6.023840 7.103624 9.055023 8.290369 6.096587 45 H 4.826079 5.525845 7.338610 6.660675 4.587182 46 H 5.803130 6.868286 8.444919 6.372293 4.036949 47 H 5.371110 6.958246 8.858604 7.544077 5.157592 48 H 6.700435 8.105739 9.917370 8.081569 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986162 4.529483 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490526 6.393206 6.056331 4.762125 4.404013 47 H 4.891516 6.870250 5.982051 4.903849 4.822664 48 H 3.550621 5.129057 4.541987 4.412030 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592611460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000029 0.000009 -0.000015 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 977. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000013 0.000000602 0.000000226 2 9 0.000000358 0.000001057 0.000000616 3 9 -0.000000289 0.000000460 -0.000000062 4 8 -0.000000093 -0.000000003 -0.000000000 5 7 0.000000649 -0.000000096 0.000000569 6 7 0.000000544 -0.000000511 0.000000079 7 7 0.000001101 -0.000000337 0.000000541 8 7 -0.000000079 -0.000000020 -0.000000067 9 7 -0.000000379 -0.000002081 -0.000001057 10 6 0.000000852 -0.000000691 0.000000416 11 6 0.000000690 -0.000000307 0.000000478 12 6 0.000000475 0.000000282 0.000000386 13 6 -0.000000008 0.000000342 0.000000132 14 6 -0.000000196 0.000000592 0.000000097 15 6 -0.000000560 0.000000830 -0.000000093 16 6 -0.000000272 0.000000429 0.000000113 17 6 -0.000000051 0.000000144 0.000000021 18 6 -0.000000101 -0.000000078 -0.000000256 19 6 -0.000000583 -0.000001596 -0.000001123 20 6 -0.000000211 -0.000000542 -0.000000422 21 6 -0.000000083 -0.000000734 -0.000000305 22 6 -0.000000149 -0.000001145 -0.000000520 23 6 -0.000000238 -0.000001366 -0.000000744 24 6 -0.000000401 -0.000001138 -0.000000660 25 6 -0.000000420 -0.000000709 -0.000000570 26 6 0.000000021 0.000000552 0.000000213 27 6 -0.000000182 0.000000422 0.000000098 28 6 -0.000000182 0.000000658 0.000000108 29 6 -0.000000026 0.000000960 0.000000362 30 6 0.000000099 0.000001133 0.000000590 31 6 0.000000146 0.000000925 0.000000474 32 1 0.000000919 -0.000001030 0.000000259 33 1 0.000000830 0.000000258 0.000000675 34 1 -0.000000109 -0.000000138 -0.000000190 35 1 -0.000000006 0.000000856 0.000000344 36 1 -0.000000068 0.000000142 0.000000023 37 1 0.000000040 -0.000000605 -0.000000184 38 1 -0.000000086 -0.000001267 -0.000000552 39 1 -0.000000591 -0.000001260 -0.000000934 40 1 -0.000000449 -0.000000581 -0.000000561 41 1 -0.000000260 0.000000133 -0.000000130 42 1 -0.000000055 0.000001145 0.000000393 43 1 0.000000255 0.000001405 0.000000711 44 1 0.000000581 0.000000411 0.000000645 45 1 0.000000473 0.000000010 0.000000293 46 1 -0.000000675 0.000000527 -0.000000284 47 1 -0.000000669 0.000000985 -0.000000113 48 1 -0.000000574 0.000000972 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000047 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= -2.18D-11 DEPred=-2.11D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.55834567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 -0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A78 2.08260 -0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 0.00000 0.00000 -0.82494 D7 -2.92424 0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00244 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.943390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976626 6.695423 2 9 0 -1.994689 10.815164 2.800202 3 9 0 2.387066 9.360033 -0.035993 4 8 0 1.081030 8.426380 4.479689 5 7 0 1.111808 11.204128 5.090490 6 7 0 2.122534 10.931639 5.940637 7 7 0 2.691125 12.623236 4.552738 8 7 0 -0.489728 7.380870 6.490461 9 7 0 3.765544 4.212368 11.970362 10 6 0 3.042684 11.807411 5.578803 11 6 0 1.467816 12.209639 4.271989 12 6 0 -0.110348 10.433938 5.116215 13 6 0 -0.055251 9.193685 4.184281 14 6 0 -1.352908 8.342869 4.379062 15 6 0 -1.366170 7.118970 3.456170 16 6 0 -1.476041 7.894213 5.808498 17 6 0 -2.183968 7.277350 8.050532 18 6 0 -0.864698 7.031785 7.769193 19 6 0 2.980431 4.692431 11.260084 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115398 6.360249 10.059250 22 6 0 0.815454 5.786605 10.908682 23 6 0 2.015178 5.282124 10.387268 24 6 0 2.268703 5.360178 9.011579 25 6 0 1.328065 5.933184 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185416 9.289381 1.978347 28 6 0 1.299982 9.719843 0.665839 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782284 10.869044 0.796881 31 6 0 -0.894952 10.438600 2.108466 32 1 0 4.000111 11.862373 6.079625 33 1 0 0.813087 12.606163 3.508437 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733964 7.069997 8.957326 37 1 0 -1.029297 6.766899 10.479608 38 1 0 0.623723 5.734067 11.974925 39 1 0 3.197097 4.969567 8.608831 40 1 0 1.518926 5.987311 7.104942 41 1 0 1.958319 8.675347 2.423472 42 1 0 0.459784 10.823362 -0.974726 43 1 0 -1.569054 11.481936 0.371088 44 1 0 -0.941545 11.084414 4.839243 45 1 0 -0.251311 10.109644 6.148735 46 1 0 -0.485297 6.498883 3.638158 47 1 0 -2.260645 6.517206 3.635760 48 1 0 -1.365695 7.427317 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441398 3.879051 5.595337 2.844277 0.000000 6 N 5.931243 5.179520 6.185469 3.081464 1.348543 7 N 7.626802 5.319526 5.638918 4.495703 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375173 9 N 9.342805 12.683416 13.135875 9.004149 10.161676 10 C 7.211652 5.837834 6.159986 4.060481 2.081029 11 C 6.590660 4.012438 5.246330 3.808647 1.344522 12 C 4.083923 3.009983 5.825427 2.419676 1.444825 13 C 4.031223 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712542 3.806203 5.595029 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919761 18 C 2.540639 6.346787 8.770155 4.068364 5.337646 19 C 8.183165 11.567597 12.236827 7.970186 9.162852 20 C 3.979676 7.629916 9.467176 4.744726 6.048306 21 C 4.695247 8.721914 10.824738 6.068924 7.046827 22 C 6.069245 9.946394 11.620036 6.954918 7.955421 23 C 6.759229 10.210639 11.198750 6.757105 7.996378 24 C 6.292592 9.301322 9.892998 5.599124 7.131977 25 C 4.977816 7.982387 8.956416 4.461151 6.108875 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945814 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602187 1.352672 4.066159 3.684594 3.674995 32 H 7.998997 6.912951 6.801794 4.784023 3.123134 33 H 6.771972 3.404832 5.057446 4.299501 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843495 37 H 4.419104 8.734628 11.356661 6.573157 7.301776 38 H 6.765907 10.809680 12.669615 7.977232 8.806545 39 H 7.118197 9.739909 9.729611 5.785941 7.456334 40 H 4.922004 7.361008 7.944927 3.610091 5.607044 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146814 2.310692 6.149883 3.359350 2.072128 45 H 3.494280 3.840547 6.765634 2.719232 2.043495 46 H 4.204403 4.648733 5.471383 2.622365 5.176808 47 H 3.462202 4.386495 6.569981 3.940045 5.954571 48 H 4.608833 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442317 6.430786 0.000000 9 N 9.176364 11.265799 7.627323 0.000000 10 C 1.320824 1.357194 5.736142 9.952850 0.000000 11 C 2.201438 1.321502 5.663092 11.335822 2.085608 12 C 2.431694 3.599831 3.369526 10.035427 3.470162 13 C 3.293633 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169174 10.357330 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029215 8.036143 2.305425 7.756022 7.344983 18 C 5.241758 7.365717 1.377540 6.858431 6.547674 19 C 8.243799 10.390856 6.482208 1.162479 9.105151 20 C 5.630240 7.867179 2.461140 5.389748 6.854076 21 C 6.547436 8.799049 3.730690 4.829850 7.727837 22 C 7.270577 9.521328 4.875023 3.508335 8.343755 23 C 7.190345 9.401627 5.085705 2.591206 8.170463 24 C 6.363428 8.532979 4.248314 3.508903 7.345053 25 C 5.530793 7.726941 2.867742 4.831009 6.645695 26 C 4.018076 4.363503 4.421552 11.335312 4.647521 27 C 4.390324 4.473169 5.177615 11.501020 4.770031 28 C 5.474352 5.047073 6.526874 12.814192 5.615350 29 C 6.166021 5.501317 7.202010 13.905225 6.287943 30 C 5.907631 5.408162 6.683547 13.778270 6.194973 31 C 4.902433 4.858709 5.358713 12.559585 5.424192 32 H 2.100209 2.150289 6.356990 9.658073 1.081901 33 H 3.230214 2.148926 6.155768 12.279127 3.145715 34 H 3.253732 5.037933 1.905804 8.155853 4.394666 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899149 8.925831 3.349426 7.712848 8.199217 37 H 6.919636 9.125022 4.072025 5.633691 8.124388 38 H 8.103938 10.335553 5.833616 3.490935 9.145886 39 H 6.619686 8.676783 4.888206 3.492330 7.480710 40 H 5.115303 7.205782 2.520771 5.645355 6.206810 41 H 4.181898 4.544954 4.920265 10.692397 4.576219 42 H 7.113277 6.226659 8.275345 14.906662 7.112557 43 H 6.704515 6.077654 7.445160 14.691756 6.963789 44 H 3.259600 3.955547 4.080061 10.965152 4.116279 45 H 2.520738 4.186082 2.760403 9.208926 3.749351 46 H 5.634849 6.959441 2.985558 9.629301 6.662824 47 H 6.634149 7.914827 3.468628 10.540058 7.738668 48 H 6.076902 6.932243 4.175805 11.318459 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669425 4.379723 4.263872 3.667462 4.342953 19 C 10.374484 8.959071 8.918724 8.913585 9.256463 20 C 7.386160 5.359541 5.275984 4.929740 5.473939 21 C 8.379399 6.405354 6.522824 6.142210 6.763191 22 C 9.258868 7.483814 7.588404 7.339769 7.878744 23 C 9.256712 7.670922 7.619975 7.537287 7.927649 24 C 8.367811 6.824718 6.587818 6.593385 6.867912 25 C 7.390176 5.626432 5.332666 5.231826 5.558182 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619724 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420316 4.634198 31 C 3.660612 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860575 5.904336 34 H 4.397148 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668860 37 H 8.625169 6.561831 6.816832 6.309126 7.040321 38 H 10.098552 8.346828 8.551262 8.271036 8.857020 39 H 8.614945 7.279898 6.928029 7.069134 7.210635 40 H 6.837075 5.136346 4.614014 4.607223 4.787271 41 H 4.018560 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281013 6.755768 27 C 4.868255 7.229969 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846384 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719559 9.088156 31 C 4.527892 6.852972 6.606900 11.479947 7.760432 32 H 6.768164 7.946681 7.060848 8.904211 7.157132 33 H 5.721264 7.616378 7.214062 11.287718 8.079079 34 H 2.423306 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746489 6.893089 42 H 7.638027 10.050816 9.622184 13.915192 10.609144 43 H 6.515046 8.776703 8.662096 13.614897 9.866102 44 H 3.376762 5.133199 5.001431 9.872515 6.121805 45 H 2.554185 3.920954 3.532044 8.118882 4.475626 46 H 2.763856 4.791716 4.182509 8.565530 5.078149 47 H 2.689339 4.480392 4.393032 9.430218 5.579037 48 H 3.434342 5.703695 5.399227 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070154 9.021930 7.912586 6.702588 27 C 8.693269 9.599853 9.351821 8.128867 7.044980 28 C 10.076028 10.982757 10.710323 9.465541 8.406252 29 C 10.839038 11.845416 11.699221 10.509093 9.368453 30 C 10.323054 11.429455 11.446177 10.350719 9.120965 31 C 8.969706 10.100017 10.178245 9.135210 7.873584 32 H 7.940290 8.389087 8.111438 7.339800 6.831429 33 H 9.098718 10.063299 10.119530 9.214537 8.156723 34 H 5.101015 5.995352 5.840101 4.722200 3.528035 35 H 6.800797 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036025 8.656745 7.381723 6.399161 42 H 11.916326 12.911653 12.736541 11.525834 10.407194 43 H 11.054649 12.213253 12.312930 11.263320 10.000927 44 H 7.088634 8.245721 8.555078 7.776951 6.541104 45 H 5.419277 6.517955 6.812274 6.091286 4.901660 46 H 6.433232 7.420230 7.299545 6.144495 4.914650 47 H 6.774064 7.930420 8.086467 7.124124 5.812672 48 H 7.825988 8.928259 8.927686 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600292 6.417960 7.181072 7.194816 33 H 3.148147 3.671628 4.080229 4.070582 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294818 8.306223 9.593913 10.024531 9.210574 37 H 8.335448 9.139984 10.509781 11.159176 10.518736 38 H 10.049574 10.624844 12.009960 12.843243 12.381175 39 H 8.134058 8.165229 9.447502 10.583515 10.567207 40 H 5.881338 6.107115 7.445923 8.457187 8.301717 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662843 3.187461 3.923779 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026034 4.972619 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850882 8.751902 8.539385 5.213390 5.205143 37 H 9.141962 8.403491 9.278395 5.631074 6.814887 38 H 11.035670 9.149354 10.906098 7.019991 8.938922 39 H 9.429207 7.385966 9.487630 5.010161 8.078580 40 H 7.113758 6.459404 7.565861 2.740037 5.624281 41 H 3.368894 5.262461 4.235566 3.170676 4.520368 42 H 3.389605 7.960988 4.837557 6.929719 6.060492 43 H 2.135754 7.984217 4.096515 6.552614 4.572663 44 H 2.806491 5.154002 2.676845 3.641807 2.556951 45 H 4.104420 4.599067 3.786387 2.555046 3.024809 46 H 4.246074 7.405854 6.245118 2.639478 3.062180 47 H 4.424373 8.587221 6.821982 3.870947 2.512267 48 H 3.062522 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299950 4.958050 2.472599 0.000000 41 H 8.202799 8.801668 10.082783 7.316149 5.416157 42 H 11.087535 12.242305 13.914785 11.558735 9.475769 43 H 9.723461 11.167143 13.133746 11.532023 9.223411 44 H 6.023862 7.103687 9.055067 8.290326 6.096537 45 H 4.826096 5.525909 7.338654 6.660629 4.587122 46 H 5.803122 6.868276 8.444913 6.372317 4.036980 47 H 5.371096 6.958220 8.858587 7.544108 5.157632 48 H 6.700427 8.105733 9.917367 8.081585 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762128 4.404014 47 H 4.891511 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595730843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000027 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3639 725. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000043 0.000000612 0.000000195 2 9 0.000000293 0.000001072 0.000000659 3 9 -0.000000357 0.000000504 -0.000000037 4 8 -0.000000178 0.000000000 -0.000000153 5 7 0.000000705 -0.000000083 0.000000262 6 7 0.000000704 -0.000000547 0.000000413 7 7 0.000000742 -0.000000433 0.000000375 8 7 -0.000000286 0.000000031 -0.000000100 9 7 -0.000000479 -0.000002030 -0.000001146 10 6 0.000000808 -0.000000821 0.000000362 11 6 0.000000856 0.000000089 0.000000641 12 6 0.000000451 0.000000075 0.000000388 13 6 0.000000133 0.000000337 0.000000188 14 6 -0.000000109 0.000000623 0.000000155 15 6 -0.000000532 0.000000756 -0.000000094 16 6 -0.000000051 0.000000379 0.000000015 17 6 -0.000000015 0.000000164 0.000000029 18 6 -0.000000152 -0.000000160 -0.000000114 19 6 -0.000000304 -0.000001776 -0.000000873 20 6 -0.000000222 -0.000000510 -0.000000328 21 6 -0.000000072 -0.000000726 -0.000000394 22 6 -0.000000137 -0.000001089 -0.000000566 23 6 -0.000000409 -0.000001275 -0.000000757 24 6 -0.000000495 -0.000001124 -0.000000828 25 6 -0.000000363 -0.000000775 -0.000000533 26 6 0.000000029 0.000000558 0.000000231 27 6 -0.000000136 0.000000421 0.000000035 28 6 -0.000000143 0.000000597 0.000000134 29 6 -0.000000029 0.000001001 0.000000349 30 6 0.000000145 0.000001127 0.000000506 31 6 0.000000154 0.000000911 0.000000470 32 1 0.000000907 -0.000001021 0.000000251 33 1 0.000000870 0.000000211 0.000000738 34 1 -0.000000183 -0.000000094 -0.000000137 35 1 -0.000000020 0.000000895 0.000000320 36 1 -0.000000004 0.000000122 0.000000054 37 1 0.000000041 -0.000000544 -0.000000187 38 1 -0.000000049 -0.000001254 -0.000000536 39 1 -0.000000586 -0.000001304 -0.000000911 40 1 -0.000000492 -0.000000605 -0.000000588 41 1 -0.000000263 0.000000160 -0.000000133 42 1 -0.000000046 0.000001134 0.000000411 43 1 0.000000239 0.000001402 0.000000729 44 1 0.000000585 0.000000446 0.000000552 45 1 0.000000455 0.000000037 0.000000383 46 1 -0.000000697 0.000000548 -0.000000293 47 1 -0.000000693 0.000000974 -0.000000111 48 1 -0.000000571 0.000000985 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000035 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 2.77D-11 DEPred=-1.94D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.21871796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -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 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.859321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976631 6.695423 2 9 0 -1.994689 10.815157 2.800201 3 9 0 2.387076 9.360045 -0.035989 4 8 0 1.081034 8.426380 4.479690 5 7 0 1.111800 11.204133 5.090490 6 7 0 2.122536 10.931644 5.940626 7 7 0 2.691100 12.623262 4.552740 8 7 0 -0.489727 7.380863 6.490459 9 7 0 3.765535 4.212350 11.970362 10 6 0 3.042675 11.807427 5.578794 11 6 0 1.467792 12.209657 4.271997 12 6 0 -0.110349 10.433934 5.116217 13 6 0 -0.055247 9.193683 4.184281 14 6 0 -1.352903 8.342863 4.379060 15 6 0 -1.366159 7.118963 3.456169 16 6 0 -1.476038 7.894209 5.808496 17 6 0 -2.183964 7.277357 8.050534 18 6 0 -0.864695 7.031786 7.769193 19 6 0 2.980424 4.692416 11.260084 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115382 6.360282 10.059254 22 6 0 0.815468 5.786634 10.908686 23 6 0 2.015173 5.282114 10.387267 24 6 0 2.268684 5.360134 9.011574 25 6 0 1.328048 5.933145 8.170866 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185423 9.289386 1.978350 28 6 0 1.299989 9.719850 0.665842 29 6 0 0.336209 10.505669 0.054437 30 6 0 -0.782281 10.869043 0.796882 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000106 11.862393 6.079608 33 1 0 0.813053 12.606184 3.508455 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977338 4.142492 36 1 0 -2.733958 7.070007 8.957329 37 1 0 -1.029266 6.766963 10.479615 38 1 0 0.623750 5.734123 11.974933 39 1 0 3.197063 4.969493 8.608823 40 1 0 1.518897 5.987246 7.104933 41 1 0 1.958328 8.675355 2.423475 42 1 0 0.459790 10.823367 -0.974723 43 1 0 -1.569053 11.481933 0.371089 44 1 0 -0.941551 11.084405 4.839245 45 1 0 -0.251309 10.109639 6.148737 46 1 0 -0.485286 6.498879 3.638159 47 1 0 -2.260634 6.517197 3.635756 48 1 0 -1.365682 7.427310 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441389 3.879047 5.595334 2.844282 0.000000 6 N 5.931242 5.179515 6.185453 3.081462 1.348543 7 N 7.626791 5.319517 5.638922 4.495717 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375180 9 N 9.342805 12.683418 13.135880 9.004152 10.161692 10 C 7.211648 5.837826 6.159973 4.060486 2.081029 11 C 6.590646 4.012430 5.246343 3.808662 1.344522 12 C 4.083912 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333865 9.519655 4.973066 5.919755 18 C 2.540638 6.346784 8.770157 4.068364 5.337647 19 C 8.183164 11.567598 12.236833 7.970189 9.162866 20 C 3.979676 7.629914 9.467178 4.744726 6.048311 21 C 4.695248 8.721902 10.824731 6.068914 7.046808 22 C 6.069246 9.946384 11.620031 6.954910 7.955408 23 C 6.759228 10.210639 11.198754 6.757107 7.996390 24 C 6.292591 9.301332 9.893012 5.599138 7.132013 25 C 4.977814 7.982397 8.956430 4.461167 6.108911 26 C 5.260878 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704774 31 C 5.602182 1.352672 4.066159 3.684594 3.674991 32 H 7.998996 6.912943 6.801774 4.784026 3.123134 33 H 6.771952 3.404823 5.057474 4.299520 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036817 6.843486 37 H 4.419105 8.734605 11.356645 6.573137 7.301734 38 H 6.765908 10.809664 12.669604 7.977219 8.806518 39 H 7.118194 9.739927 9.729635 5.785964 7.456389 40 H 4.922000 7.361027 7.944952 3.610124 5.607104 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112030 43 H 7.364209 2.554670 4.507669 5.765411 5.434785 44 H 4.146797 2.310692 6.149885 3.359350 2.072127 45 H 3.494270 3.840550 6.765633 2.719231 2.043495 46 H 4.204409 4.648735 5.471389 2.622364 5.176811 47 H 3.462213 4.386495 6.569985 3.940044 5.954572 48 H 4.608839 3.468013 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430797 0.000000 9 N 9.176386 11.265831 7.627323 0.000000 10 C 1.320824 1.357194 5.736154 9.952882 0.000000 11 C 2.201438 1.321502 5.663100 11.335844 2.085608 12 C 2.431695 3.599830 3.369527 10.035432 3.470162 13 C 3.293629 4.409104 2.965391 10.001755 4.286426 14 C 4.606402 5.891174 2.475585 10.044272 5.723955 15 C 5.734113 6.925397 3.169171 10.357324 6.776802 16 C 4.710966 6.426967 1.304380 8.888125 5.982040 17 C 6.029217 8.036137 2.305425 7.756020 7.344984 18 C 5.241765 7.365722 1.377540 6.858430 6.547682 19 C 8.243820 10.390885 6.482208 1.162479 9.105181 20 C 5.630251 7.867191 2.461140 5.389747 6.854091 21 C 6.547421 8.799032 3.730686 4.829851 7.727823 22 C 7.270569 9.521319 4.875021 3.508336 8.343749 23 C 7.190364 9.401651 5.085704 2.591206 8.170489 24 C 6.363473 8.533033 4.248316 3.508902 7.345109 25 C 5.530838 7.726992 2.867744 4.831009 6.645748 26 C 4.018066 4.363504 4.421553 11.335316 4.647514 27 C 4.390310 4.473173 5.177617 11.501025 4.770022 28 C 5.474337 5.047074 6.526875 12.814196 5.615338 29 C 6.166007 5.501313 7.202011 13.905230 6.287929 30 C 5.907620 5.408154 6.683547 13.778274 6.194960 31 C 4.902424 4.858702 5.358713 12.559588 5.424183 32 H 2.100209 2.150289 6.357004 9.658114 1.081901 33 H 3.230214 2.148926 6.155774 12.279147 3.145715 34 H 3.253736 5.037948 1.905806 8.155855 4.394675 35 H 5.082963 6.123448 3.320573 10.941009 6.138305 36 H 6.899150 8.925822 3.349426 7.712845 8.199216 37 H 6.919598 9.124977 4.072020 5.633692 8.124348 38 H 8.103915 10.335527 5.833613 3.490935 9.145863 39 H 6.619752 8.676865 4.888209 3.492330 7.480793 40 H 5.115374 7.205862 2.520776 5.645355 6.206892 41 H 4.181884 4.544964 4.920268 10.692402 4.576213 42 H 7.113262 6.226654 8.275346 14.906667 7.112542 43 H 6.704505 6.077643 7.445160 14.691759 6.963776 44 H 3.259602 3.955543 4.080058 10.965155 4.116279 45 H 2.520742 4.186082 2.760404 9.208929 3.749354 46 H 5.634846 6.959451 2.985554 9.629293 6.662826 47 H 6.634149 7.914831 3.468625 10.540051 7.738670 48 H 6.076896 6.932246 4.175802 11.318453 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206958 4.782685 4.811615 3.912248 4.669270 18 C 6.669425 4.379719 4.263871 3.667461 4.342953 19 C 10.374504 8.959075 8.918727 8.913584 9.256458 20 C 7.386167 5.359539 5.275984 4.929739 5.473937 21 C 8.379379 6.405333 6.522813 6.142206 6.763193 22 C 9.258855 7.483798 7.588395 7.339766 7.878745 23 C 9.256728 7.670924 7.619977 7.537286 7.927645 24 C 8.367854 6.824738 6.587830 6.593387 6.867903 25 C 7.390217 5.626453 5.332679 5.231828 5.558173 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724049 3.582629 2.532698 3.619725 3.661319 28 C 4.385390 4.722796 3.806959 4.766751 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420315 4.634201 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585506 4.860578 5.904345 34 H 4.397162 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125457 5.740512 5.870901 4.948538 5.668866 37 H 8.625123 6.561793 6.816811 6.309119 7.040327 38 H 10.098523 8.346802 8.551248 8.271032 8.857023 39 H 8.615011 7.279931 6.928049 7.069138 7.210622 40 H 6.837144 5.136387 4.614040 4.607228 4.787255 41 H 4.018576 3.823988 2.724626 3.859937 3.813269 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996909 5.073693 4.697673 5.095518 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068711 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715883 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281016 6.755768 27 C 4.868256 7.229969 6.544739 10.512124 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214644 7.958922 12.719562 9.088156 31 C 4.527891 6.852968 6.606898 11.479949 7.760431 32 H 6.768171 7.946686 7.060861 8.904249 7.157151 33 H 5.721261 7.616363 7.214058 11.287735 8.079081 34 H 2.423306 4.170787 3.155574 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737566 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674489 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050815 9.622183 13.915195 10.609145 43 H 6.515045 8.776699 8.662094 13.614900 9.866101 44 H 3.376755 5.133184 5.001422 9.872517 6.121800 45 H 2.554183 3.920944 3.532039 8.118884 4.475623 46 H 2.763856 4.791720 4.182509 8.565523 5.078146 47 H 2.689340 4.480400 4.393033 9.430212 5.579036 48 H 3.434342 5.703699 5.399226 10.233802 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029961 9.070146 9.021932 7.912598 6.702601 27 C 8.693260 9.599846 9.351824 8.128881 7.044994 28 C 10.076020 10.982750 10.710327 9.465555 8.406265 29 C 10.839029 11.845409 11.699224 10.509105 9.368465 30 C 10.323043 11.429447 11.446179 10.350730 9.120976 31 C 8.969695 10.100008 10.178246 9.135221 7.873595 32 H 7.940281 8.389085 8.111471 7.339865 6.831488 33 H 9.098695 10.063284 10.119543 9.214576 8.156760 34 H 5.101005 5.995345 5.840103 4.722212 3.528050 35 H 6.800794 8.069978 8.397423 7.540837 6.166307 36 H 2.928292 4.248914 5.272147 5.287063 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244087 9.036019 8.656749 7.381738 6.399177 42 H 11.916317 12.911646 12.736543 11.525847 10.407206 43 H 11.054638 12.213244 12.312931 11.263331 10.000938 44 H 7.088610 8.245702 8.555078 7.776967 6.541120 45 H 5.419253 6.517937 6.812274 6.091304 4.901680 46 H 6.433234 7.420230 7.299539 6.144483 4.914637 47 H 6.774072 7.930425 8.086462 7.124109 5.812656 48 H 7.825989 8.928259 8.927681 7.816091 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600279 6.417942 7.181053 7.194801 33 H 3.148162 3.671653 4.080255 4.070600 3.593798 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024530 9.210570 37 H 8.335428 9.139966 10.509763 11.159157 10.518716 38 H 10.049560 10.624831 12.009948 12.843230 12.381161 39 H 8.134079 8.165252 9.447525 10.583537 10.567227 40 H 5.881363 6.107142 7.445948 8.457210 8.301738 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732498 5.438041 5.221053 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026043 4.972634 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850878 8.751906 8.539366 5.213389 5.205144 37 H 9.141941 8.403455 9.278346 5.631056 6.814879 38 H 11.035656 9.149335 10.906067 7.019980 8.938917 39 H 9.429226 7.386059 9.487692 5.010181 8.078586 40 H 7.113779 6.459492 7.565923 2.740070 5.624287 41 H 3.368894 5.262450 4.235594 3.170677 4.520368 42 H 3.389605 7.960967 4.837574 6.929719 6.060490 43 H 2.135754 7.984201 4.096516 6.552614 4.572660 44 H 2.806492 5.154002 2.676836 3.641806 2.556948 45 H 4.104421 4.599071 3.786382 2.555045 3.024813 46 H 4.246077 7.405855 6.245133 2.639474 3.062180 47 H 4.424374 8.587222 6.821988 3.870945 2.512267 48 H 3.062524 7.870425 5.725295 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305464 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763456 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801652 10.082772 7.316174 5.416186 42 H 11.087534 12.242286 13.914772 11.558757 9.475791 43 H 9.723457 11.167122 13.133731 11.532042 9.223430 44 H 6.023847 7.103645 9.055038 8.290355 6.096570 45 H 4.826085 5.525867 7.338625 6.660660 4.587162 46 H 5.803127 6.868282 8.444916 6.372300 4.036958 47 H 5.371105 6.958237 8.858597 7.544086 5.157605 48 H 6.700433 8.105737 9.917368 8.081574 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393204 6.056330 4.762126 4.404013 47 H 4.891514 6.870249 5.982051 4.903851 4.822664 48 H 3.550620 5.129056 4.541986 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593044061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000016 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 3.44D-15 for 3141. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3139 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1108 585. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000028 0.000000583 0.000000254 2 9 0.000000322 0.000001069 0.000000636 3 9 -0.000000310 0.000000472 -0.000000050 4 8 -0.000000068 -0.000000016 -0.000000056 5 7 0.000000509 -0.000000212 0.000000524 6 7 0.000000641 -0.000000499 0.000000166 7 7 0.000001114 -0.000000447 0.000000653 8 7 -0.000000098 0.000000013 -0.000000189 9 7 -0.000000435 -0.000002044 -0.000001108 10 6 0.000000857 -0.000000581 0.000000277 11 6 0.000000834 -0.000000159 0.000000518 12 6 0.000000438 0.000000231 0.000000388 13 6 -0.000000021 0.000000330 0.000000146 14 6 -0.000000187 0.000000616 0.000000122 15 6 -0.000000554 0.000000818 -0.000000082 16 6 -0.000000193 0.000000403 0.000000084 17 6 -0.000000130 0.000000160 0.000000022 18 6 -0.000000173 -0.000000076 -0.000000174 19 6 -0.000000453 -0.000001682 -0.000001005 20 6 -0.000000193 -0.000000555 -0.000000367 21 6 -0.000000122 -0.000000723 -0.000000303 22 6 -0.000000162 -0.000001133 -0.000000532 23 6 -0.000000273 -0.000001350 -0.000000739 24 6 -0.000000407 -0.000001137 -0.000000707 25 6 -0.000000390 -0.000000717 -0.000000605 26 6 0.000000005 0.000000563 0.000000233 27 6 -0.000000149 0.000000416 0.000000062 28 6 -0.000000187 0.000000658 0.000000105 29 6 -0.000000028 0.000000965 0.000000378 30 6 0.000000135 0.000001124 0.000000548 31 6 0.000000151 0.000000929 0.000000454 32 1 0.000000866 -0.000001041 0.000000237 33 1 0.000000788 0.000000258 0.000000646 34 1 -0.000000123 -0.000000142 -0.000000156 35 1 -0.000000008 0.000000864 0.000000338 36 1 -0.000000030 0.000000143 0.000000012 37 1 0.000000054 -0.000000591 -0.000000190 38 1 -0.000000078 -0.000001260 -0.000000534 39 1 -0.000000580 -0.000001275 -0.000000935 40 1 -0.000000465 -0.000000583 -0.000000575 41 1 -0.000000249 0.000000131 -0.000000124 42 1 -0.000000053 0.000001140 0.000000406 43 1 0.000000252 0.000001402 0.000000721 44 1 0.000000576 0.000000430 0.000000614 45 1 0.000000472 0.000000010 0.000000325 46 1 -0.000000676 0.000000528 -0.000000285 47 1 -0.000000671 0.000000989 -0.000000112 48 1 -0.000000573 0.000000980 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000597 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 0.000000032 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -2.36D-11 DEPred=-8.86D-12 R= 2.67D+00 Trust test= 2.67D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.85251243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-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 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.546097D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976626 6.695423 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387067 9.360034 -0.035992 4 8 0 1.081030 8.426380 4.479689 5 7 0 1.111807 11.204129 5.090490 6 7 0 2.122534 10.931639 5.940637 7 7 0 2.691123 12.623238 4.552738 8 7 0 -0.489728 7.380869 6.490461 9 7 0 3.765544 4.212367 11.970362 10 6 0 3.042683 11.807412 5.578802 11 6 0 1.467814 12.209641 4.271989 12 6 0 -0.110348 10.433938 5.116216 13 6 0 -0.055251 9.193685 4.184281 14 6 0 -1.352907 8.342869 4.379062 15 6 0 -1.366169 7.118969 3.456170 16 6 0 -1.476041 7.894213 5.808498 17 6 0 -2.183968 7.277351 8.050533 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980431 4.692429 11.260084 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115397 6.360251 10.059250 22 6 0 0.815456 5.786608 10.908682 23 6 0 2.015177 5.282123 10.387267 24 6 0 2.268702 5.360175 9.011578 25 6 0 1.328064 5.933182 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289381 1.978348 28 6 0 1.299983 9.719844 0.665840 29 6 0 0.336204 10.505666 0.054435 30 6 0 -0.782283 10.869044 0.796882 31 6 0 -0.894952 10.438600 2.108466 32 1 0 4.000111 11.862375 6.079623 33 1 0 0.813084 12.606165 3.508439 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733963 7.069998 8.957327 37 1 0 -1.029295 6.766903 10.479609 38 1 0 0.623725 5.734071 11.974925 39 1 0 3.197094 4.969561 8.608830 40 1 0 1.518924 5.987307 7.104941 41 1 0 1.958320 8.675348 2.423473 42 1 0 0.459785 10.823362 -0.974726 43 1 0 -1.569054 11.481936 0.371088 44 1 0 -0.941546 11.084413 4.839243 45 1 0 -0.251311 10.109643 6.148735 46 1 0 -0.485296 6.498883 3.638158 47 1 0 -2.260645 6.517205 3.635760 48 1 0 -1.365694 7.427317 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595337 2.844277 0.000000 6 N 5.931243 5.179520 6.185468 3.081464 1.348543 7 N 7.626801 5.319526 5.638918 4.495704 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375174 9 N 9.342805 12.683416 13.135875 9.004149 10.161677 10 C 7.211652 5.837833 6.159985 4.060481 2.081029 11 C 6.590659 4.012437 5.246331 3.808648 1.344522 12 C 4.083922 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712543 3.806203 5.595029 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919761 18 C 2.540639 6.346787 8.770156 4.068364 5.337646 19 C 8.183165 11.567597 12.236828 7.970186 9.162853 20 C 3.979676 7.629916 9.467176 4.744726 6.048306 21 C 4.695247 8.721913 10.824738 6.068923 7.046826 22 C 6.069245 9.946394 11.620036 6.954917 7.955420 23 C 6.759229 10.210639 11.198750 6.757105 7.996379 24 C 6.292592 9.301323 9.892998 5.599125 7.131980 25 C 4.977816 7.982388 8.956416 4.461152 6.108878 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945814 5.143079 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998997 6.912950 6.801792 4.784023 3.123134 33 H 6.771970 3.404831 5.057448 4.299503 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734626 11.356660 6.573155 7.301773 38 H 6.765907 10.809678 12.669614 7.977231 8.806543 39 H 7.118196 9.739910 9.729612 5.785942 7.456337 40 H 4.922004 7.361009 7.944928 3.610094 5.607048 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364214 2.554670 4.507669 5.765411 5.434790 44 H 4.146813 2.310692 6.149883 3.359350 2.072128 45 H 3.494279 3.840548 6.765634 2.719232 2.043495 46 H 4.204404 4.648733 5.471383 2.622365 5.176809 47 H 3.462203 4.386494 6.569982 3.940045 5.954571 48 H 4.608834 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430787 0.000000 9 N 9.176366 11.265801 7.627323 0.000000 10 C 1.320824 1.357194 5.736143 9.952852 0.000000 11 C 2.201438 1.321502 5.663093 11.335823 2.085608 12 C 2.431695 3.599831 3.369526 10.035427 3.470162 13 C 3.293632 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169174 10.357329 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029216 8.036143 2.305425 7.756022 7.344983 18 C 5.241758 7.365717 1.377540 6.858431 6.547675 19 C 8.243800 10.390858 6.482208 1.162479 9.105153 20 C 5.630241 7.867180 2.461140 5.389748 6.854077 21 C 6.547435 8.799048 3.730689 4.829850 7.727836 22 C 7.270576 9.521327 4.875023 3.508335 8.343755 23 C 7.190347 9.401628 5.085705 2.591206 8.170465 24 C 6.363432 8.532982 4.248315 3.508903 7.345057 25 C 5.530796 7.726944 2.867742 4.831009 6.645699 26 C 4.018075 4.363503 4.421553 11.335312 4.647520 27 C 4.390323 4.473169 5.177615 11.501020 4.770031 28 C 5.474351 5.047073 6.526874 12.814192 5.615349 29 C 6.166020 5.501317 7.202010 13.905225 6.287942 30 C 5.907631 5.408161 6.683547 13.778270 6.194972 31 C 4.902432 4.858708 5.358713 12.559585 5.424191 32 H 2.100209 2.150289 6.356991 9.658076 1.081901 33 H 3.230214 2.148926 6.155769 12.279129 3.145715 34 H 3.253733 5.037935 1.905804 8.155853 4.394667 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899149 8.925830 3.349426 7.712848 8.199217 37 H 6.919633 9.125019 4.072025 5.633691 8.124385 38 H 8.103936 10.335551 5.833616 3.490935 9.145885 39 H 6.619691 8.676789 4.888206 3.492330 7.480716 40 H 5.115308 7.205788 2.520771 5.645355 6.206816 41 H 4.181897 4.544954 4.920265 10.692397 4.576219 42 H 7.113276 6.226659 8.275345 14.906662 7.112556 43 H 6.704515 6.077653 7.445160 14.691756 6.963788 44 H 3.259600 3.955547 4.080061 10.965152 4.116279 45 H 2.520738 4.186082 2.760404 9.208926 3.749352 46 H 5.634849 6.959442 2.985557 9.629300 6.662824 47 H 6.634149 7.914827 3.468628 10.540058 7.738668 48 H 6.076901 6.932243 4.175805 11.318459 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782693 4.811618 3.912248 4.669266 18 C 6.669425 4.379723 4.263872 3.667462 4.342953 19 C 10.374485 8.959071 8.918724 8.913585 9.256463 20 C 7.386161 5.359541 5.275984 4.929740 5.473939 21 C 8.379398 6.405353 6.522823 6.142210 6.763191 22 C 9.258867 7.483813 7.588404 7.339769 7.878744 23 C 9.256713 7.670922 7.619975 7.537287 7.927649 24 C 8.367814 6.824720 6.587818 6.593385 6.867911 25 C 7.390179 5.626433 5.332666 5.231826 5.558181 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724038 3.582629 2.532698 3.619725 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420316 4.634198 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585497 4.860576 5.904336 34 H 4.397149 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870904 4.948537 5.668861 37 H 8.625166 6.561829 6.816831 6.309125 7.040322 38 H 10.098550 8.346826 8.551261 8.271036 8.857021 39 H 8.614949 7.279900 6.928030 7.069134 7.210633 40 H 6.837080 5.136349 4.614015 4.607223 4.787270 41 H 4.018562 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068702 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281013 6.755768 27 C 4.868255 7.229969 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846384 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719559 9.088156 31 C 4.527892 6.852971 6.606900 11.479947 7.760432 32 H 6.768165 7.946682 7.060850 8.904214 7.157133 33 H 5.721264 7.616377 7.214061 11.287719 8.079079 34 H 2.423306 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737561 2.728298 4.581537 2.162646 38 H 6.862948 5.066134 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264779 9.746489 6.893089 42 H 7.638027 10.050816 9.622184 13.915192 10.609144 43 H 6.515046 8.776703 8.662096 13.614897 9.866102 44 H 3.376762 5.133198 5.001430 9.872515 6.121805 45 H 2.554185 3.920954 3.532044 8.118882 4.475626 46 H 2.763856 4.791717 4.182509 8.565530 5.078149 47 H 2.689339 4.480393 4.393032 9.430218 5.579037 48 H 3.434342 5.703696 5.399227 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070154 9.021930 7.912586 6.702588 27 C 8.693268 9.599852 9.351821 8.128868 7.044981 28 C 10.076027 10.982756 10.710323 9.465542 8.406253 29 C 10.839038 11.845416 11.699221 10.509093 9.368453 30 C 10.323053 11.429455 11.446177 10.350719 9.120965 31 C 8.969705 10.100016 10.178245 9.135210 7.873585 32 H 7.940289 8.389087 8.111441 7.339805 6.831433 33 H 9.098717 10.063298 10.119531 9.214539 8.156726 34 H 5.101014 5.995351 5.840101 4.722201 3.528036 35 H 6.800797 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244093 9.036024 8.656745 7.381724 6.399162 42 H 11.916326 12.911653 12.736541 11.525835 10.407194 43 H 11.054648 12.213252 12.312930 11.263321 10.000928 44 H 7.088632 8.245719 8.555078 7.776952 6.541105 45 H 5.419275 6.517954 6.812274 6.091288 4.901661 46 H 6.433232 7.420230 7.299545 6.144494 4.914649 47 H 6.774065 7.930420 8.086467 7.124123 5.812671 48 H 7.825989 8.928259 8.927685 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600291 6.417958 7.181070 7.194815 33 H 3.148148 3.671630 4.080231 4.070584 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294817 8.306223 9.593913 10.024531 9.210574 37 H 8.335447 9.139983 10.509779 11.159175 10.518735 38 H 10.049573 10.624843 12.009959 12.843242 12.381174 39 H 8.134059 8.165230 9.447503 10.583517 10.567208 40 H 5.881339 6.107117 7.445925 8.457188 8.301718 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732492 5.438037 5.221049 47 H 4.004021 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923779 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026035 4.972620 0.000000 35 H 2.829465 7.117589 4.766395 3.474561 0.000000 36 H 7.850881 8.751903 8.539383 5.213390 5.205143 37 H 9.141961 8.403489 9.278391 5.631072 6.814886 38 H 11.035669 9.149353 10.906095 7.019990 8.938922 39 H 9.429208 7.385973 9.487635 5.010162 8.078581 40 H 7.113759 6.459411 7.565865 2.740039 5.624281 41 H 3.368894 5.262460 4.235568 3.170676 4.520368 42 H 3.389605 7.960986 4.837558 6.929719 6.060491 43 H 2.135754 7.984216 4.096515 6.552614 4.572663 44 H 2.806491 5.154002 2.676844 3.641807 2.556951 45 H 4.104420 4.599068 3.786386 2.555046 3.024809 46 H 4.246074 7.405854 6.245119 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870947 2.512267 48 H 3.062522 7.870430 5.725284 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763465 4.299950 4.958050 2.472599 0.000000 41 H 8.202799 8.801667 10.082782 7.316151 5.416159 42 H 11.087535 12.242304 13.914784 11.558737 9.475770 43 H 9.723461 11.167142 13.133745 11.532024 9.223412 44 H 6.023861 7.103684 9.055065 8.290328 6.096539 45 H 4.826095 5.525906 7.338652 6.660631 4.587125 46 H 5.803123 6.868277 8.444913 6.372316 4.036978 47 H 5.371097 6.958222 8.858588 7.544107 5.157630 48 H 6.700428 8.105734 9.917367 8.081584 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490519 6.393199 6.056326 4.762127 4.404014 47 H 4.891511 6.870247 5.982050 4.903853 4.822663 48 H 3.550619 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595444507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000016 0.000000613 0.000000199 2 9 0.000000303 0.000001066 0.000000653 3 9 -0.000000344 0.000000499 -0.000000042 4 8 -0.000000152 -0.000000003 -0.000000129 5 7 0.000000688 -0.000000057 0.000000279 6 7 0.000000721 -0.000000604 0.000000411 7 7 0.000000755 -0.000000472 0.000000456 8 7 -0.000000214 0.000000028 -0.000000126 9 7 -0.000000409 -0.000002071 -0.000001083 10 6 0.000000827 -0.000000737 0.000000314 11 6 0.000000846 0.000000083 0.000000571 12 6 0.000000425 0.000000106 0.000000387 13 6 0.000000101 0.000000310 0.000000173 14 6 -0.000000120 0.000000618 0.000000157 15 6 -0.000000546 0.000000768 -0.000000095 16 6 -0.000000121 0.000000404 0.000000010 17 6 -0.000000040 0.000000179 -0.000000001 18 6 -0.000000170 -0.000000171 -0.000000066 19 6 -0.000000578 -0.000001607 -0.000001120 20 6 -0.000000210 -0.000000515 -0.000000345 21 6 -0.000000074 -0.000000726 -0.000000341 22 6 -0.000000004 -0.000001151 -0.000000603 23 6 -0.000000304 -0.000001340 -0.000000687 24 6 -0.000000497 -0.000001146 -0.000000654 25 6 -0.000000330 -0.000000789 -0.000000543 26 6 0.000000024 0.000000568 0.000000223 27 6 -0.000000138 0.000000423 0.000000043 28 6 -0.000000148 0.000000606 0.000000140 29 6 -0.000000030 0.000000995 0.000000350 30 6 0.000000140 0.000001129 0.000000513 31 6 0.000000155 0.000000910 0.000000481 32 1 0.000000907 -0.000001035 0.000000260 33 1 0.000000860 0.000000210 0.000000743 34 1 -0.000000179 -0.000000094 -0.000000147 35 1 -0.000000015 0.000000888 0.000000324 36 1 -0.000000008 0.000000125 0.000000055 37 1 0.000000041 -0.000000534 -0.000000188 38 1 -0.000000063 -0.000001230 -0.000000558 39 1 -0.000000618 -0.000001302 -0.000000930 40 1 -0.000000498 -0.000000613 -0.000000596 41 1 -0.000000265 0.000000158 -0.000000134 42 1 -0.000000047 0.000001137 0.000000407 43 1 0.000000238 0.000001402 0.000000726 44 1 0.000000587 0.000000437 0.000000565 45 1 0.000000462 0.000000031 0.000000379 46 1 -0.000000689 0.000000542 -0.000000291 47 1 -0.000000685 0.000000979 -0.000000113 48 1 -0.000000570 0.000000982 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000044 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -5.91D-12 DEPred=-7.55D-12 R= 7.83D-01 Trust test= 7.83D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.07439171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 0.00000 0.00000 0.00000 0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 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3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000032 0.000004 NO Predicted change in Energy=-1.754769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976633 6.695423 2 9 0 -1.994690 10.815153 2.800200 3 9 0 2.387081 9.360052 -0.035985 4 8 0 1.081035 8.426379 4.479690 5 7 0 1.111796 11.204135 5.090490 6 7 0 2.122535 10.931645 5.940622 7 7 0 2.691089 12.623272 4.552743 8 7 0 -0.489726 7.380860 6.490458 9 7 0 3.765532 4.212344 11.970360 10 6 0 3.042670 11.807433 5.578791 11 6 0 1.467782 12.209664 4.272001 12 6 0 -0.110351 10.433932 5.116218 13 6 0 -0.055247 9.193681 4.184281 14 6 0 -1.352901 8.342860 4.379058 15 6 0 -1.366155 7.118960 3.456167 16 6 0 -1.476037 7.894207 5.808494 17 6 0 -2.183962 7.277360 8.050534 18 6 0 -0.864694 7.031785 7.769192 19 6 0 2.980422 4.692411 11.260083 20 6 0 0.122872 6.437168 8.679379 21 6 0 -0.115373 6.360299 10.059256 22 6 0 0.815477 5.786651 10.908688 23 6 0 2.015172 5.282111 10.387267 24 6 0 2.268674 5.360113 9.011571 25 6 0 1.328039 5.933126 8.170863 26 6 0 0.069024 9.646631 2.734900 27 6 0 1.185426 9.289388 1.978351 28 6 0 1.299993 9.719854 0.665844 29 6 0 0.336212 10.505672 0.054438 30 6 0 -0.782280 10.869042 0.796883 31 6 0 -0.894949 10.438595 2.108466 32 1 0 4.000102 11.862400 6.079603 33 1 0 0.813039 12.606192 3.508464 34 1 0 0.897913 7.979763 5.329480 35 1 0 -2.211505 8.977333 4.142489 36 1 0 -2.733956 7.070012 8.957331 37 1 0 -1.029249 6.766996 10.479619 38 1 0 0.623765 5.734154 11.974937 39 1 0 3.197046 4.969457 8.608818 40 1 0 1.518881 5.987213 7.104928 41 1 0 1.958332 8.675358 2.423477 42 1 0 0.459793 10.823371 -0.974721 43 1 0 -1.569052 11.481931 0.371089 44 1 0 -0.941555 11.084401 4.839246 45 1 0 -0.251310 10.109636 6.148737 46 1 0 -0.485281 6.498876 3.638160 47 1 0 -2.260629 6.517193 3.635754 48 1 0 -1.365676 7.427306 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916346 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441383 3.879045 5.595332 2.844283 0.000000 6 N 5.931239 5.179514 6.185445 3.081461 1.348543 7 N 7.626786 5.319514 5.638923 4.495722 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375182 9 N 9.342804 12.683418 13.135880 9.004152 10.161696 10 C 7.211645 5.837824 6.159967 4.060488 2.081029 11 C 6.590639 4.012428 5.246347 3.808668 1.344522 12 C 4.083907 3.009983 5.825426 2.419677 1.444825 13 C 4.031217 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712552 3.806205 5.595034 2.957310 5.049743 16 C 1.734623 4.225017 7.157537 2.930452 4.262398 17 C 1.713046 6.333863 9.519656 4.973065 5.919750 18 C 2.540638 6.346782 8.770158 4.068363 5.337646 19 C 8.183164 11.567598 12.236833 7.970189 9.162870 20 C 3.979676 7.629913 9.467179 4.744726 6.048311 21 C 4.695248 8.721896 10.824727 6.068908 7.046796 22 C 6.069246 9.946379 11.620027 6.954905 7.955399 23 C 6.759228 10.210638 11.198755 6.757107 7.996393 24 C 6.292590 9.301337 9.893018 5.599144 7.132028 25 C 4.977813 7.982402 8.956436 4.461174 6.108927 26 C 5.260877 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670760 29 C 7.835389 3.614981 2.350891 4.945814 5.143073 30 C 6.922487 2.342247 3.607710 4.796000 4.704771 31 C 5.602180 1.352672 4.066159 3.684594 3.674989 32 H 7.998994 6.912940 6.801765 4.784027 3.123134 33 H 6.771944 3.404821 5.057485 4.299528 2.134907 34 H 4.096820 4.775338 5.736814 0.977314 3.240284 35 H 2.843563 2.286117 6.225201 3.355306 4.111166 36 H 2.447720 7.244505 10.599483 6.036816 6.843481 37 H 4.419106 8.734594 11.356636 6.573127 7.301711 38 H 6.765909 10.809656 12.669596 7.977211 8.806502 39 H 7.118193 9.739935 9.729645 5.785975 7.456414 40 H 4.921998 7.361037 7.944964 3.610140 5.607134 41 H 6.555293 4.510767 2.588742 2.249367 3.771510 42 H 8.869088 4.502731 2.595567 5.990168 6.112027 43 H 7.364207 2.554670 4.507669 5.765411 5.434783 44 H 4.146789 2.310692 6.149885 3.359350 2.072127 45 H 3.494265 3.840551 6.765632 2.719230 2.043496 46 H 4.204412 4.648735 5.471392 2.622363 5.176812 47 H 3.462218 4.386494 6.569987 3.940043 5.954572 48 H 4.608842 3.468014 4.877593 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442330 6.430801 0.000000 9 N 9.176393 11.265841 7.627322 0.000000 10 C 1.320824 1.357194 5.736158 9.952892 0.000000 11 C 2.201438 1.321502 5.663103 11.335851 2.085608 12 C 2.431695 3.599830 3.369527 10.035432 3.470162 13 C 3.293628 4.409106 2.965391 10.001754 4.286426 14 C 4.606402 5.891175 2.475585 10.044271 5.723956 15 C 5.734112 6.925399 3.169169 10.357321 6.776803 16 C 4.710967 6.426967 1.304380 8.888124 5.982042 17 C 6.029215 8.036133 2.305425 7.756019 7.344982 18 C 5.241766 7.365722 1.377540 6.858430 6.547684 19 C 8.243826 10.390893 6.482207 1.162479 9.105190 20 C 5.630254 7.867194 2.461140 5.389746 6.854095 21 C 6.547410 8.799020 3.730685 4.829850 7.727812 22 C 7.270560 9.521310 4.875020 3.508335 8.343741 23 C 7.190369 9.401658 5.085704 2.591206 8.170497 24 C 6.363493 8.533056 4.248317 3.508902 7.345133 25 C 5.530858 7.727014 2.867746 4.831008 6.645772 26 C 4.018063 4.363504 4.421554 11.335315 4.647511 27 C 4.390304 4.473175 5.177617 11.501025 4.770018 28 C 5.474331 5.047074 6.526876 12.814196 5.615332 29 C 6.166001 5.501311 7.202011 13.905229 6.287923 30 C 5.907616 5.408151 6.683547 13.778274 6.194955 31 C 4.902421 4.858700 5.358713 12.559588 5.424179 32 H 2.100209 2.150289 6.357009 9.658126 1.081901 33 H 3.230214 2.148926 6.155776 12.279153 3.145715 34 H 3.253737 5.037954 1.905806 8.155855 4.394679 35 H 5.082964 6.123447 3.320573 10.941008 6.138305 36 H 6.899148 8.925816 3.349426 7.712844 8.199213 37 H 6.919576 9.124951 4.072017 5.633692 8.124324 38 H 8.103899 10.335508 5.833611 3.490935 9.145846 39 H 6.619783 8.676901 4.888211 3.492329 7.480830 40 H 5.115409 7.205900 2.520779 5.645355 6.206931 41 H 4.181878 4.544967 4.920269 10.692401 4.576209 42 H 7.113256 6.226651 8.275347 14.906667 7.112535 43 H 6.704501 6.077639 7.445160 14.691759 6.963771 44 H 3.259603 3.955542 4.080057 10.965155 4.116279 45 H 2.520744 4.186081 2.760404 9.208928 3.749355 46 H 5.634845 6.959455 2.985552 9.629289 6.662827 47 H 6.634149 7.914833 3.468624 10.540048 7.738670 48 H 6.076894 6.932248 4.175801 11.318450 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379862 1.552341 0.000000 14 C 4.787472 2.541636 1.563887 0.000000 15 C 5.883201 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965561 2.518997 1.503243 2.479218 17 C 7.206953 4.782679 4.811614 3.912248 4.669273 18 C 6.669424 4.379716 4.263870 3.667461 4.342953 19 C 10.374510 8.959075 8.918726 8.913583 9.256455 20 C 7.386168 5.359537 5.275983 4.929739 5.473937 21 C 8.379366 6.405322 6.522806 6.142204 6.763195 22 C 9.258846 7.483789 7.588390 7.339764 7.878745 23 C 9.256733 7.670924 7.619977 7.537285 7.927643 24 C 8.367873 6.824747 6.587835 6.593387 6.867898 25 C 7.390236 5.626463 5.332685 5.231830 5.558168 26 C 3.299750 2.514497 1.523586 2.534748 2.994843 27 C 3.724053 3.582628 2.532698 3.619726 3.661320 28 C 4.385394 4.722796 3.806958 4.766751 4.653912 29 C 4.687417 5.081946 4.350881 5.121835 5.093097 30 C 4.351608 4.392888 3.848361 4.420315 4.634202 31 C 3.660611 3.108406 2.562015 3.123686 3.613629 32 H 3.130601 4.456956 5.211541 6.628247 7.627539 33 H 1.081162 2.855912 3.585510 4.860580 5.904350 34 H 4.397167 2.661771 1.921872 2.470082 3.062072 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125450 5.740506 5.870899 4.948538 5.668869 37 H 8.625098 6.561773 6.816799 6.309115 7.040330 38 H 10.098506 8.346788 8.551240 8.271029 8.857025 39 H 8.615041 7.279947 6.928059 7.069140 7.210615 40 H 6.837176 5.136407 4.614054 4.607230 4.787247 41 H 4.018582 3.823988 2.724626 3.859937 3.813271 42 H 5.519597 6.129948 5.434746 6.172662 6.057188 43 H 4.996907 5.073693 4.697673 5.095518 5.347373 44 H 2.718987 1.091202 2.188457 2.810164 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068716 4.220177 2.783012 2.168403 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862984 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695955 0.000000 20 C 3.594642 2.534335 1.468774 4.227268 0.000000 21 C 4.719455 3.025727 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798542 24 C 5.541136 4.942205 3.762445 2.451167 2.423812 25 C 4.158061 3.762393 2.485251 3.716587 1.401812 26 C 3.860724 6.240622 5.749204 10.281015 6.755767 27 C 4.868256 7.229968 6.544739 10.512124 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983920 8.545612 12.897764 9.538755 30 C 5.869174 8.214643 7.958922 12.719562 9.088155 31 C 4.527890 6.852966 6.606897 11.479949 7.760431 32 H 6.768173 7.946685 7.060863 8.904260 7.157157 33 H 5.721260 7.616356 7.214056 11.287740 8.079081 34 H 2.423307 4.170786 3.155573 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825933 2.737569 2.728297 4.581538 2.162645 38 H 6.862945 5.066138 4.646251 2.673963 3.406732 39 H 6.183339 5.881611 4.632052 2.674488 3.407301 40 H 3.779801 4.033571 2.685854 4.591070 2.151789 41 H 4.885021 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050814 9.622183 13.915195 10.609144 43 H 6.515044 8.776697 8.662093 13.614899 9.866100 44 H 3.376752 5.133177 5.001418 9.872516 6.121797 45 H 2.554182 3.920939 3.532036 8.118883 4.475621 46 H 2.763856 4.791722 4.182508 8.565519 5.078145 47 H 2.689341 4.480404 4.393035 9.430209 5.579036 48 H 3.434342 5.703702 5.399226 10.233799 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029955 9.070141 9.021932 7.912603 6.702606 27 C 8.693254 9.599841 9.351824 8.128887 7.045001 28 C 10.076014 10.982745 10.710327 9.465560 8.406271 29 C 10.839024 11.845404 11.699224 10.509111 9.368471 30 C 10.323037 11.429442 11.446179 10.350735 9.120981 31 C 8.969689 10.100003 10.178245 9.135226 7.873601 32 H 7.940270 8.389078 8.111481 7.339892 6.831514 33 H 9.098682 10.063274 10.119547 9.214593 8.156777 34 H 5.101000 5.995340 5.840103 4.722218 3.528057 35 H 6.800792 8.069977 8.397423 7.540838 6.166309 36 H 2.928295 4.248916 5.272146 5.287060 4.290787 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244082 9.036015 8.656749 7.381744 6.399183 42 H 11.916312 12.911641 12.736543 11.525852 10.407211 43 H 11.054632 12.213239 12.312930 11.263335 10.000943 44 H 7.088598 8.245692 8.555077 7.776974 6.541128 45 H 5.419240 6.517926 6.812273 6.091313 4.901691 46 H 6.433236 7.420230 7.299536 6.144477 4.914631 47 H 6.774078 7.930428 8.086460 7.124102 5.812649 48 H 7.825990 8.928259 8.927678 7.816087 6.534619 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616943 5.600273 6.417934 7.181045 7.194795 33 H 3.148168 3.671663 4.080264 4.070607 3.593801 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100528 36 H 7.294814 8.306223 9.593912 10.024529 9.210569 37 H 8.335417 9.139956 10.509753 11.159147 10.518705 38 H 10.049552 10.624824 12.009940 12.843222 12.381152 39 H 8.134088 8.165262 9.447535 10.583547 10.567236 40 H 5.881375 6.107155 7.445960 8.457220 8.301749 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929890 4.986181 4.051229 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321369 3.651463 4.732500 5.438044 5.221055 47 H 4.004023 4.723065 5.635196 5.956288 5.402157 48 H 2.662845 3.187463 3.923783 4.232162 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462095 0.000000 33 H 3.094462 4.161893 0.000000 34 H 4.431156 5.026046 4.972641 0.000000 35 H 2.829463 7.117590 4.766390 3.474561 0.000000 36 H 7.850876 8.751905 8.539357 5.213388 5.205144 37 H 9.141930 8.403431 9.278321 5.631047 6.814875 38 H 11.035647 9.149318 10.906049 7.019973 8.938915 39 H 9.429235 7.386101 9.487720 5.010191 8.078588 40 H 7.113790 6.459533 7.565953 2.740086 5.624290 41 H 3.368894 5.262444 4.235605 3.170677 4.520368 42 H 3.389605 7.960958 4.837580 6.929719 6.060490 43 H 2.135754 7.984195 4.096516 6.552614 4.572660 44 H 2.806492 5.154002 2.676833 3.641806 2.556947 45 H 4.104422 4.599072 3.786381 2.555045 3.024815 46 H 4.246078 7.405855 6.245139 2.639472 3.062180 47 H 4.424374 8.587222 6.821990 3.870944 2.512267 48 H 3.062525 7.870423 5.725300 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707946 2.456664 0.000000 39 H 6.301633 4.959095 4.305496 0.000000 40 H 4.763452 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801642 10.082764 7.316185 5.416200 42 H 11.087533 12.242276 13.914764 11.558766 9.475801 43 H 9.723455 11.167111 13.133723 11.532051 9.223440 44 H 6.023839 7.103624 9.055023 8.290370 6.096587 45 H 4.826079 5.525845 7.338610 6.660675 4.587182 46 H 5.803130 6.868286 8.444918 6.372291 4.036948 47 H 5.371110 6.958246 8.858603 7.544075 5.157591 48 H 6.700435 8.105739 9.917369 8.081568 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986162 4.529483 0.000000 45 H 4.562590 7.194355 6.082833 1.772392 0.000000 46 H 3.490526 6.393206 6.056331 4.762125 4.404013 47 H 4.891515 6.870251 5.982051 4.903849 4.822665 48 H 3.550620 5.129057 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592973540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000025 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3250 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000009 0.000000593 0.000000245 2 9 0.000000341 0.000001064 0.000000624 3 9 -0.000000297 0.000000463 -0.000000056 4 8 -0.000000083 -0.000000009 -0.000000018 5 7 0.000000596 -0.000000176 0.000000593 6 7 0.000000543 -0.000000483 0.000000069 7 7 0.000001163 -0.000000356 0.000000589 8 7 -0.000000101 -0.000000004 -0.000000114 9 7 -0.000000437 -0.000002045 -0.000001110 10 6 0.000000843 -0.000000647 0.000000357 11 6 0.000000735 -0.000000284 0.000000512 12 6 0.000000479 0.000000277 0.000000392 13 6 -0.000000027 0.000000347 0.000000142 14 6 -0.000000189 0.000000605 0.000000102 15 6 -0.000000558 0.000000825 -0.000000088 16 6 -0.000000214 0.000000396 0.000000137 17 6 -0.000000077 0.000000144 0.000000026 18 6 -0.000000132 -0.000000058 -0.000000263 19 6 -0.000000350 -0.000001739 -0.000000912 20 6 -0.000000213 -0.000000544 -0.000000409 21 6 -0.000000120 -0.000000721 -0.000000295 22 6 -0.000000267 -0.000001090 -0.000000494 23 6 -0.000000282 -0.000001342 -0.000000769 24 6 -0.000000397 -0.000001122 -0.000000801 25 6 -0.000000415 -0.000000703 -0.000000616 26 6 0.000000007 0.000000552 0.000000235 27 6 -0.000000158 0.000000414 0.000000078 28 6 -0.000000194 0.000000667 0.000000092 29 6 -0.000000031 0.000000961 0.000000376 30 6 0.000000121 0.000001126 0.000000573 31 6 0.000000144 0.000000936 0.000000448 32 1 0.000000900 -0.000001030 0.000000249 33 1 0.000000808 0.000000267 0.000000650 34 1 -0.000000110 -0.000000146 -0.000000176 35 1 -0.000000009 0.000000861 0.000000340 36 1 -0.000000053 0.000000144 0.000000014 37 1 0.000000051 -0.000000608 -0.000000190 38 1 -0.000000083 -0.000001272 -0.000000528 39 1 -0.000000567 -0.000001269 -0.000000936 40 1 -0.000000455 -0.000000577 -0.000000554 41 1 -0.000000252 0.000000127 -0.000000125 42 1 -0.000000055 0.000001141 0.000000403 43 1 0.000000257 0.000001401 0.000000716 44 1 0.000000578 0.000000418 0.000000635 45 1 0.000000470 0.000000008 0.000000296 46 1 -0.000000676 0.000000528 -0.000000284 47 1 -0.000000671 0.000000986 -0.000000113 48 1 -0.000000574 0.000000975 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000047 Search for a local minimum. Step number 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= -4.55D-12 DEPred=-1.75D-11 R= 2.59D-01 Trust test= 2.59D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.55332621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971157D-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 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 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 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.961163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976626 6.695423 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387066 9.360033 -0.035992 4 8 0 1.081029 8.426380 4.479689 5 7 0 1.111808 11.204128 5.090491 6 7 0 2.122533 10.931639 5.940639 7 7 0 2.691125 12.623236 4.552738 8 7 0 -0.489729 7.380870 6.490461 9 7 0 3.765545 4.212369 11.970361 10 6 0 3.042683 11.807410 5.578805 11 6 0 1.467816 12.209639 4.271989 12 6 0 -0.110348 10.433938 5.116215 13 6 0 -0.055251 9.193685 4.184281 14 6 0 -1.352908 8.342869 4.379062 15 6 0 -1.366170 7.118970 3.456170 16 6 0 -1.476042 7.894213 5.808498 17 6 0 -2.183968 7.277350 8.050532 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980432 4.692431 11.260084 20 6 0 0.122871 6.437171 8.679379 21 6 0 -0.115398 6.360249 10.059250 22 6 0 0.815455 5.786606 10.908681 23 6 0 2.015178 5.282124 10.387267 24 6 0 2.268704 5.360178 9.011578 25 6 0 1.328065 5.933184 8.170870 26 6 0 0.069018 9.646631 2.734898 27 6 0 1.185416 9.289380 1.978348 28 6 0 1.299982 9.719843 0.665839 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782284 10.869044 0.796881 31 6 0 -0.894952 10.438600 2.108465 32 1 0 4.000110 11.862373 6.079627 33 1 0 0.813088 12.606162 3.508437 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733964 7.069998 8.957326 37 1 0 -1.029297 6.766899 10.479608 38 1 0 0.623724 5.734068 11.974924 39 1 0 3.197097 4.969567 8.608830 40 1 0 1.518926 5.987311 7.104941 41 1 0 1.958319 8.675347 2.423473 42 1 0 0.459784 10.823361 -0.974726 43 1 0 -1.569054 11.481936 0.371088 44 1 0 -0.941546 11.084414 4.839242 45 1 0 -0.251311 10.109644 6.148735 46 1 0 -0.485297 6.498883 3.638158 47 1 0 -2.260645 6.517206 3.635760 48 1 0 -1.365695 7.427318 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916358 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879052 5.595338 2.844276 0.000000 6 N 5.931242 5.179521 6.185470 3.081464 1.348543 7 N 7.626801 5.319527 5.638918 4.495702 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375173 9 N 9.342805 12.683416 13.135874 9.004148 10.161675 10 C 7.211651 5.837835 6.159987 4.060481 2.081029 11 C 6.590660 4.012439 5.246330 3.808646 1.344522 12 C 4.083923 3.009983 5.825427 2.419676 1.444825 13 C 4.031223 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712543 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225021 7.157534 2.930452 4.262398 17 C 1.713046 6.333872 9.519654 4.973067 5.919761 18 C 2.540639 6.346787 8.770155 4.068363 5.337646 19 C 8.183165 11.567597 12.236826 7.970185 9.162851 20 C 3.979676 7.629916 9.467175 4.744725 6.048306 21 C 4.695247 8.721914 10.824738 6.068923 7.046827 22 C 6.069245 9.946394 11.620036 6.954917 7.955421 23 C 6.759229 10.210639 11.198749 6.757104 7.996378 24 C 6.292592 9.301322 9.892997 5.599123 7.131977 25 C 4.977816 7.982387 8.956415 4.461151 6.108875 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704779 31 C 5.602187 1.352672 4.066159 3.684594 3.674995 32 H 7.998996 6.912952 6.801795 4.784023 3.123134 33 H 6.771972 3.404832 5.057444 4.299500 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244515 10.599481 6.036819 6.843494 37 H 4.419104 8.734628 11.356661 6.573156 7.301775 38 H 6.765907 10.809680 12.669614 7.977232 8.806544 39 H 7.118196 9.739909 9.729610 5.785941 7.456333 40 H 4.922004 7.361008 7.944926 3.610091 5.607043 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146815 2.310692 6.149883 3.359350 2.072128 45 H 3.494279 3.840547 6.765634 2.719232 2.043495 46 H 4.204404 4.648733 5.471382 2.622365 5.176808 47 H 3.462203 4.386495 6.569981 3.940045 5.954571 48 H 4.608833 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442317 6.430786 0.000000 9 N 9.176363 11.265797 7.627323 0.000000 10 C 1.320824 1.357194 5.736141 9.952848 0.000000 11 C 2.201438 1.321502 5.663092 11.335820 2.085608 12 C 2.431694 3.599831 3.369527 10.035427 3.470162 13 C 3.293633 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169174 10.357330 6.776802 16 C 4.710961 6.426964 1.304380 8.888125 5.982035 17 C 6.029214 8.036142 2.305425 7.756022 7.344982 18 C 5.241757 7.365716 1.377540 6.858431 6.547673 19 C 8.243798 10.390854 6.482208 1.162479 9.105149 20 C 5.630239 7.867178 2.461140 5.389748 6.854075 21 C 6.547435 8.799048 3.730690 4.829850 7.727835 22 C 7.270575 9.521327 4.875023 3.508335 8.343753 23 C 7.190344 9.401625 5.085705 2.591206 8.170462 24 C 6.363428 8.532977 4.248314 3.508902 7.345052 25 C 5.530792 7.726940 2.867742 4.831009 6.645694 26 C 4.018076 4.363503 4.421552 11.335312 4.647521 27 C 4.390325 4.473168 5.177614 11.501019 4.770032 28 C 5.474353 5.047073 6.526873 12.814191 5.615351 29 C 6.166022 5.501317 7.202010 13.905224 6.287944 30 C 5.907632 5.408162 6.683547 13.778270 6.194973 31 C 4.902434 4.858709 5.358713 12.559585 5.424193 32 H 2.100209 2.150289 6.356989 9.658071 1.081901 33 H 3.230214 2.148926 6.155768 12.279126 3.145715 34 H 3.253733 5.037933 1.905804 8.155852 4.394666 35 H 5.082962 6.123450 3.320573 10.941008 6.138306 36 H 6.899148 8.925830 3.349426 7.712848 8.199216 37 H 6.919634 9.125021 4.072026 5.633691 8.124386 38 H 8.103936 10.335552 5.833616 3.490935 9.145884 39 H 6.619686 8.676782 4.888206 3.492330 7.480709 40 H 5.115302 7.205781 2.520770 5.645355 6.206809 41 H 4.181899 4.544953 4.920265 10.692396 4.576220 42 H 7.113278 6.226660 8.275345 14.906662 7.112558 43 H 6.704516 6.077655 7.445160 14.691756 6.963790 44 H 3.259600 3.955547 4.080062 10.965152 4.116279 45 H 2.520737 4.186082 2.760404 9.208926 3.749351 46 H 5.634849 6.959440 2.985558 9.629300 6.662823 47 H 6.634149 7.914827 3.468628 10.540058 7.738668 48 H 6.076902 6.932243 4.175805 11.318459 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669424 4.379723 4.263872 3.667461 4.342953 19 C 10.374482 8.959070 8.918724 8.913584 9.256463 20 C 7.386160 5.359541 5.275984 4.929740 5.473939 21 C 8.379399 6.405354 6.522824 6.142210 6.763191 22 C 9.258867 7.483814 7.588404 7.339769 7.878744 23 C 9.256711 7.670922 7.619975 7.537287 7.927649 24 C 8.367810 6.824718 6.587817 6.593385 6.867912 25 C 7.390175 5.626432 5.332665 5.231826 5.558182 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724036 3.582629 2.532698 3.619724 3.661316 28 C 4.385380 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420316 4.634198 31 C 3.660613 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585495 4.860575 5.904335 34 H 4.397148 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668861 37 H 8.625169 6.561831 6.816832 6.309126 7.040321 38 H 10.098551 8.346828 8.551262 8.271036 8.857020 39 H 8.614943 7.279898 6.928029 7.069134 7.210634 40 H 6.837075 5.136347 4.614014 4.607222 4.787271 41 H 4.018560 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996915 5.073692 4.697673 5.095519 5.347370 44 H 2.718995 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281012 6.755767 27 C 4.868255 7.229968 6.544738 10.512119 7.359886 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214648 7.958924 12.719559 9.088156 31 C 4.527892 6.852972 6.606900 11.479946 7.760432 32 H 6.768164 7.946680 7.060847 8.904209 7.157130 33 H 5.721264 7.616378 7.214061 11.287717 8.079078 34 H 2.423306 4.170788 3.155573 7.093344 3.768568 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609144 43 H 6.515047 8.776703 8.662096 13.614897 9.866102 44 H 3.376762 5.133199 5.001431 9.872515 6.121806 45 H 2.554185 3.920954 3.532044 8.118882 4.475626 46 H 2.763856 4.791716 4.182509 8.565530 5.078149 47 H 2.689339 4.480392 4.393032 9.430218 5.579037 48 H 3.434342 5.703696 5.399227 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070154 9.021930 7.912585 6.702587 27 C 8.693268 9.599852 9.351820 8.128867 7.044980 28 C 10.076028 10.982756 10.710323 9.465541 8.406251 29 C 10.839038 11.845416 11.699221 10.509092 9.368452 30 C 10.323054 11.429455 11.446177 10.350718 9.120964 31 C 8.969706 10.100017 10.178244 9.135209 7.873584 32 H 7.940288 8.389085 8.111436 7.339799 6.831427 33 H 9.098718 10.063299 10.119529 9.214536 8.156722 34 H 5.101014 5.995351 5.840101 4.722200 3.528035 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244093 9.036024 8.656744 7.381722 6.399161 42 H 11.916326 12.911653 12.736540 11.525833 10.407193 43 H 11.054649 12.213253 12.312930 11.263320 10.000927 44 H 7.088634 8.245721 8.555078 7.776951 6.541104 45 H 5.419277 6.517955 6.812274 6.091287 4.901660 46 H 6.433232 7.420230 7.299545 6.144495 4.914650 47 H 6.774064 7.930420 8.086467 7.124124 5.812671 48 H 7.825989 8.928259 8.927686 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616957 5.600293 6.417961 7.181073 7.194817 33 H 3.148146 3.671626 4.080228 4.070582 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294818 8.306223 9.593913 10.024531 9.210574 37 H 8.335448 9.139984 10.509780 11.159176 10.518736 38 H 10.049574 10.624843 12.009960 12.843243 12.381175 39 H 8.134057 8.165228 9.447501 10.583515 10.567206 40 H 5.881337 6.107115 7.445923 8.457186 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651455 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662842 3.187461 3.923779 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462112 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026034 4.972619 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850882 8.751901 8.539385 5.213390 5.205143 37 H 9.141962 8.403489 9.278395 5.631073 6.814887 38 H 11.035670 9.149352 10.906097 7.019991 8.938922 39 H 9.429206 7.385965 9.487629 5.010161 8.078580 40 H 7.113758 6.459404 7.565860 2.740037 5.624281 41 H 3.368894 5.262462 4.235565 3.170676 4.520368 42 H 3.389605 7.960989 4.837556 6.929719 6.060492 43 H 2.135754 7.984218 4.096515 6.552614 4.572663 44 H 2.806491 5.154002 2.676845 3.641807 2.556951 45 H 4.104420 4.599067 3.786387 2.555047 3.024809 46 H 4.246074 7.405854 6.245117 2.639477 3.062180 47 H 4.424373 8.587220 6.821982 3.870947 2.512267 48 H 3.062522 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801667 10.082782 7.316149 5.416157 42 H 11.087535 12.242305 13.914785 11.558735 9.475768 43 H 9.723462 11.167144 13.133746 11.532023 9.223410 44 H 6.023862 7.103687 9.055067 8.290327 6.096537 45 H 4.826095 5.525909 7.338653 6.660629 4.587123 46 H 5.803123 6.868276 8.444913 6.372317 4.036980 47 H 5.371097 6.958220 8.858587 7.544108 5.157632 48 H 6.700428 8.105733 9.917367 8.081585 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762128 4.404014 47 H 4.891511 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541983 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596019254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000026 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2249 200. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000069 0.000000621 0.000000186 2 9 0.000000298 0.000001070 0.000000658 3 9 -0.000000353 0.000000503 -0.000000042 4 8 -0.000000181 0.000000001 -0.000000152 5 7 0.000000755 -0.000000055 0.000000255 6 7 0.000000700 -0.000000557 0.000000415 7 7 0.000000715 -0.000000429 0.000000358 8 7 -0.000000302 0.000000035 -0.000000084 9 7 -0.000000467 -0.000002037 -0.000001134 10 6 0.000000809 -0.000000848 0.000000392 11 6 0.000000814 0.000000089 0.000000621 12 6 0.000000449 0.000000084 0.000000391 13 6 0.000000139 0.000000329 0.000000183 14 6 -0.000000111 0.000000625 0.000000150 15 6 -0.000000532 0.000000754 -0.000000096 16 6 -0.000000020 0.000000378 0.000000014 17 6 -0.000000005 0.000000166 0.000000025 18 6 -0.000000129 -0.000000172 -0.000000115 19 6 -0.000000383 -0.000001729 -0.000000944 20 6 -0.000000222 -0.000000510 -0.000000322 21 6 -0.000000060 -0.000000730 -0.000000406 22 6 -0.000000074 -0.000001118 -0.000000593 23 6 -0.000000402 -0.000001278 -0.000000756 24 6 -0.000000509 -0.000001125 -0.000000758 25 6 -0.000000362 -0.000000779 -0.000000514 26 6 0.000000031 0.000000563 0.000000220 27 6 -0.000000147 0.000000426 0.000000044 28 6 -0.000000136 0.000000587 0.000000153 29 6 -0.000000030 0.000001006 0.000000339 30 6 0.000000135 0.000001131 0.000000511 31 6 0.000000163 0.000000897 0.000000486 32 1 0.000000918 -0.000001021 0.000000256 33 1 0.000000879 0.000000206 0.000000746 34 1 -0.000000187 -0.000000088 -0.000000140 35 1 -0.000000022 0.000000896 0.000000320 36 1 -0.000000007 0.000000119 0.000000062 37 1 0.000000038 -0.000000543 -0.000000184 38 1 -0.000000052 -0.000001252 -0.000000539 39 1 -0.000000591 -0.000001302 -0.000000912 40 1 -0.000000492 -0.000000606 -0.000000589 41 1 -0.000000267 0.000000164 -0.000000138 42 1 -0.000000045 0.000001135 0.000000406 43 1 0.000000236 0.000001404 0.000000727 44 1 0.000000584 0.000000442 0.000000551 45 1 0.000000456 0.000000040 0.000000381 46 1 -0.000000698 0.000000548 -0.000000293 47 1 -0.000000694 0.000000975 -0.000000111 48 1 -0.000000571 0.000000985 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000598 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 0.000000038 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= 3.68D-11 DEPred=-1.96D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.37435380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 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-0.00000 -0.00000 0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.156096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976632 6.695423 2 9 0 -1.994689 10.815157 2.800201 3 9 0 2.387076 9.360045 -0.035988 4 8 0 1.081034 8.426380 4.479690 5 7 0 1.111800 11.204134 5.090490 6 7 0 2.122535 10.931644 5.940626 7 7 0 2.691100 12.623262 4.552740 8 7 0 -0.489726 7.380863 6.490459 9 7 0 3.765534 4.212349 11.970361 10 6 0 3.042675 11.807428 5.578794 11 6 0 1.467792 12.209657 4.271997 12 6 0 -0.110350 10.433934 5.116217 13 6 0 -0.055247 9.193683 4.184281 14 6 0 -1.352903 8.342863 4.379060 15 6 0 -1.366159 7.118963 3.456169 16 6 0 -1.476038 7.894209 5.808496 17 6 0 -2.183963 7.277358 8.050534 18 6 0 -0.864695 7.031786 7.769193 19 6 0 2.980424 4.692416 11.260084 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115382 6.360282 10.059255 22 6 0 0.815469 5.786634 10.908686 23 6 0 2.015173 5.282114 10.387267 24 6 0 2.268683 5.360134 9.011574 25 6 0 1.328048 5.933145 8.170866 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185423 9.289386 1.978350 28 6 0 1.299989 9.719850 0.665842 29 6 0 0.336209 10.505669 0.054437 30 6 0 -0.782281 10.869042 0.796882 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000105 11.862393 6.079608 33 1 0 0.813053 12.606184 3.508455 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977337 4.142492 36 1 0 -2.733958 7.070008 8.957330 37 1 0 -1.029266 6.766963 10.479615 38 1 0 0.623750 5.734124 11.974933 39 1 0 3.197063 4.969492 8.608823 40 1 0 1.518896 5.987246 7.104933 41 1 0 1.958328 8.675355 2.423475 42 1 0 0.459790 10.823367 -0.974723 43 1 0 -1.569054 11.481932 0.371089 44 1 0 -0.941552 11.084405 4.839245 45 1 0 -0.251309 10.109639 6.148737 46 1 0 -0.485285 6.498878 3.638160 47 1 0 -2.260633 6.517197 3.635756 48 1 0 -1.365682 7.427310 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441388 3.879047 5.595334 2.844282 0.000000 6 N 5.931241 5.179516 6.185453 3.081462 1.348543 7 N 7.626791 5.319517 5.638922 4.495716 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375180 9 N 9.342804 12.683418 13.135880 9.004152 10.161692 10 C 7.211647 5.837826 6.159973 4.060486 2.081029 11 C 6.590645 4.012430 5.246342 3.808662 1.344522 12 C 4.083912 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333865 9.519655 4.973066 5.919754 18 C 2.540638 6.346784 8.770157 4.068364 5.337647 19 C 8.183164 11.567598 12.236833 7.970189 9.162866 20 C 3.979676 7.629914 9.467178 4.744726 6.048311 21 C 4.695248 8.721902 10.824731 6.068914 7.046808 22 C 6.069246 9.946384 11.620031 6.954910 7.955408 23 C 6.759228 10.210639 11.198754 6.757107 7.996390 24 C 6.292591 9.301332 9.893012 5.599138 7.132013 25 C 4.977814 7.982397 8.956430 4.461167 6.108912 26 C 5.260878 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704774 31 C 5.602182 1.352672 4.066159 3.684594 3.674991 32 H 7.998995 6.912943 6.801774 4.784026 3.123134 33 H 6.771952 3.404823 5.057474 4.299520 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225200 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036817 6.843486 37 H 4.419105 8.734605 11.356645 6.573137 7.301734 38 H 6.765908 10.809664 12.669604 7.977219 8.806518 39 H 7.118194 9.739927 9.729635 5.785965 7.456389 40 H 4.922000 7.361028 7.944952 3.610124 5.607105 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112030 43 H 7.364209 2.554670 4.507669 5.765411 5.434785 44 H 4.146797 2.310692 6.149885 3.359350 2.072127 45 H 3.494270 3.840550 6.765633 2.719231 2.043495 46 H 4.204410 4.648735 5.471389 2.622364 5.176811 47 H 3.462213 4.386495 6.569985 3.940044 5.954572 48 H 4.608839 3.468013 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430797 0.000000 9 N 9.176387 11.265832 7.627323 0.000000 10 C 1.320824 1.357194 5.736154 9.952883 0.000000 11 C 2.201438 1.321502 5.663101 11.335845 2.085608 12 C 2.431695 3.599830 3.369527 10.035432 3.470162 13 C 3.293629 4.409104 2.965391 10.001755 4.286426 14 C 4.606402 5.891174 2.475585 10.044272 5.723955 15 C 5.734113 6.925397 3.169171 10.357323 6.776802 16 C 4.710966 6.426967 1.304380 8.888124 5.982040 17 C 6.029216 8.036137 2.305425 7.756020 7.344983 18 C 5.241765 7.365721 1.377540 6.858430 6.547682 19 C 8.243820 10.390885 6.482207 1.162479 9.105181 20 C 5.630252 7.867191 2.461140 5.389747 6.854091 21 C 6.547421 8.799032 3.730686 4.829850 7.727823 22 C 7.270569 9.521319 4.875021 3.508335 8.343749 23 C 7.190364 9.401651 5.085704 2.591206 8.170490 24 C 6.363474 8.533034 4.248316 3.508902 7.345110 25 C 5.530838 7.726992 2.867745 4.831009 6.645749 26 C 4.018067 4.363504 4.421553 11.335315 4.647514 27 C 4.390310 4.473173 5.177617 11.501025 4.770022 28 C 5.474337 5.047074 6.526876 12.814196 5.615338 29 C 6.166007 5.501312 7.202011 13.905229 6.287929 30 C 5.907621 5.408154 6.683547 13.778274 6.194960 31 C 4.902424 4.858702 5.358713 12.559588 5.424183 32 H 2.100209 2.150289 6.357004 9.658114 1.081901 33 H 3.230214 2.148926 6.155774 12.279147 3.145715 34 H 3.253736 5.037948 1.905806 8.155855 4.394675 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899149 8.925822 3.349426 7.712845 8.199215 37 H 6.919598 9.124977 4.072020 5.633692 8.124348 38 H 8.103915 10.335527 5.833613 3.490935 9.145863 39 H 6.619754 8.676866 4.888209 3.492330 7.480794 40 H 5.115375 7.205863 2.520776 5.645355 6.206893 41 H 4.181884 4.544963 4.920268 10.692401 4.576213 42 H 7.113263 6.226654 8.275346 14.906667 7.112542 43 H 6.704505 6.077643 7.445160 14.691759 6.963776 44 H 3.259602 3.955543 4.080058 10.965155 4.116279 45 H 2.520742 4.186081 2.760404 9.208929 3.749354 46 H 5.634846 6.959450 2.985553 9.629292 6.662826 47 H 6.634149 7.914831 3.468625 10.540050 7.738670 48 H 6.076896 6.932246 4.175802 11.318452 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206958 4.782684 4.811615 3.912248 4.669270 18 C 6.669425 4.379719 4.263871 3.667461 4.342953 19 C 10.374504 8.959075 8.918727 8.913584 9.256457 20 C 7.386167 5.359539 5.275984 4.929739 5.473937 21 C 8.379379 6.405333 6.522813 6.142206 6.763193 22 C 9.258855 7.483798 7.588395 7.339766 7.878744 23 C 9.256729 7.670924 7.619977 7.537286 7.927644 24 C 8.367855 6.824739 6.587830 6.593387 6.867902 25 C 7.390218 5.626453 5.332679 5.231828 5.558172 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724048 3.582629 2.532698 3.619725 3.661319 28 C 4.385390 4.722796 3.806959 4.766751 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420315 4.634201 31 C 3.660611 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585506 4.860578 5.904345 34 H 4.397162 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125457 5.740511 5.870900 4.948538 5.668866 37 H 8.625123 6.561793 6.816811 6.309119 7.040327 38 H 10.098523 8.346803 8.551248 8.271032 8.857023 39 H 8.615012 7.279931 6.928050 7.069138 7.210621 40 H 6.837145 5.136387 4.614041 4.607228 4.787254 41 H 4.018576 3.823988 2.724626 3.859937 3.813269 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996909 5.073693 4.697673 5.095518 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068711 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281015 6.755768 27 C 4.868256 7.229968 6.544739 10.512124 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214644 7.958922 12.719562 9.088156 31 C 4.527891 6.852967 6.606898 11.479949 7.760431 32 H 6.768170 7.946685 7.060860 8.904249 7.157151 33 H 5.721261 7.616362 7.214058 11.287735 8.079081 34 H 2.423306 4.170787 3.155574 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215237 6.603770 2.939255 37 H 4.825935 2.737566 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632052 2.674488 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746493 6.893092 42 H 7.638027 10.050815 9.622183 13.915195 10.609145 43 H 6.515045 8.776699 8.662094 13.614900 9.866101 44 H 3.376755 5.133184 5.001422 9.872517 6.121800 45 H 2.554183 3.920944 3.532039 8.118884 4.475623 46 H 2.763856 4.791720 4.182508 8.565522 5.078145 47 H 2.689340 4.480400 4.393033 9.430211 5.579035 48 H 3.434342 5.703699 5.399226 10.233801 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029961 9.070146 9.021932 7.912598 6.702601 27 C 8.693260 9.599846 9.351824 8.128882 7.044995 28 C 10.076020 10.982750 10.710327 9.465555 8.406266 29 C 10.839029 11.845409 11.699224 10.509106 9.368465 30 C 10.323043 11.429447 11.446179 10.350730 9.120976 31 C 8.969695 10.100008 10.178246 9.135221 7.873596 32 H 7.940280 8.389085 8.111471 7.339865 6.831489 33 H 9.098695 10.063284 10.119543 9.214576 8.156760 34 H 5.101005 5.995345 5.840103 4.722213 3.528050 35 H 6.800794 8.069978 8.397423 7.540837 6.166307 36 H 2.928292 4.248914 5.272147 5.287063 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244087 9.036019 8.656749 7.381738 6.399177 42 H 11.916317 12.911646 12.736543 11.525847 10.407206 43 H 11.054638 12.213244 12.312931 11.263331 10.000938 44 H 7.088610 8.245702 8.555078 7.776967 6.541121 45 H 5.419253 6.517937 6.812275 6.091305 4.901681 46 H 6.433234 7.420230 7.299538 6.144482 4.914637 47 H 6.774072 7.930425 8.086461 7.124108 5.812656 48 H 7.825989 8.928259 8.927680 7.816090 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600279 6.417942 7.181053 7.194801 33 H 3.148162 3.671652 4.080254 4.070600 3.593797 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335428 9.139966 10.509763 11.159157 10.518716 38 H 10.049560 10.624831 12.009948 12.843230 12.381160 39 H 8.134079 8.165252 9.447525 10.583537 10.567227 40 H 5.881363 6.107142 7.445948 8.457210 8.301738 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732498 5.438042 5.221053 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026043 4.972634 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850877 8.751905 8.539366 5.213389 5.205144 37 H 9.141941 8.403454 9.278346 5.631056 6.814879 38 H 11.035655 9.149334 10.906067 7.019979 8.938917 39 H 9.429226 7.386061 9.487693 5.010182 8.078586 40 H 7.113780 6.459493 7.565924 2.740070 5.624287 41 H 3.368894 5.262450 4.235594 3.170677 4.520368 42 H 3.389605 7.960967 4.837574 6.929719 6.060490 43 H 2.135754 7.984201 4.096516 6.552613 4.572660 44 H 2.806492 5.154002 2.676836 3.641806 2.556948 45 H 4.104421 4.599071 3.786382 2.555045 3.024813 46 H 4.246077 7.405855 6.245133 2.639474 3.062180 47 H 4.424374 8.587222 6.821988 3.870944 2.512267 48 H 3.062525 7.870425 5.725295 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305465 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763456 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801652 10.082772 7.316174 5.416187 42 H 11.087533 12.242286 13.914772 11.558757 9.475791 43 H 9.723457 11.167122 13.133731 11.532042 9.223430 44 H 6.023846 7.103645 9.055038 8.290356 6.096571 45 H 4.826085 5.525867 7.338626 6.660661 4.587163 46 H 5.803127 6.868282 8.444915 6.372299 4.036958 47 H 5.371106 6.958237 8.858597 7.544085 5.157604 48 H 6.700433 8.105737 9.917368 8.081573 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393204 6.056330 4.762126 4.404013 47 H 4.891514 6.870249 5.982051 4.903851 4.822664 48 H 3.550620 5.129056 4.541986 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593233468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000016 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 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3638 725. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000030 0.000000579 0.000000257 2 9 0.000000317 0.000001071 0.000000637 3 9 -0.000000311 0.000000473 -0.000000050 4 8 -0.000000067 -0.000000019 -0.000000060 5 7 0.000000489 -0.000000228 0.000000526 6 7 0.000000635 -0.000000493 0.000000158 7 7 0.000001133 -0.000000446 0.000000661 8 7 -0.000000109 0.000000016 -0.000000199 9 7 -0.000000447 -0.000002036 -0.000001120 10 6 0.000000861 -0.000000565 0.000000262 11 6 0.000000848 -0.000000165 0.000000535 12 6 0.000000434 0.000000230 0.000000390 13 6 -0.000000032 0.000000334 0.000000143 14 6 -0.000000184 0.000000624 0.000000124 15 6 -0.000000554 0.000000818 -0.000000080 16 6 -0.000000180 0.000000394 0.000000083 17 6 -0.000000129 0.000000157 0.000000023 18 6 -0.000000178 -0.000000073 -0.000000164 19 6 -0.000000376 -0.000001729 -0.000000935 20 6 -0.000000195 -0.000000555 -0.000000367 21 6 -0.000000129 -0.000000719 -0.000000313 22 6 -0.000000223 -0.000001107 -0.000000509 23 6 -0.000000288 -0.000001341 -0.000000748 24 6 -0.000000397 -0.000001132 -0.000000778 25 6 -0.000000403 -0.000000709 -0.000000612 26 6 0.000000003 0.000000561 0.000000242 27 6 -0.000000146 0.000000415 0.000000060 28 6 -0.000000191 0.000000660 0.000000102 29 6 -0.000000028 0.000000965 0.000000379 30 6 0.000000139 0.000001123 0.000000544 31 6 0.000000153 0.000000929 0.000000452 32 1 0.000000861 -0.000001040 0.000000233 33 1 0.000000786 0.000000258 0.000000643 34 1 -0.000000118 -0.000000146 -0.000000152 35 1 -0.000000009 0.000000863 0.000000338 36 1 -0.000000027 0.000000145 0.000000008 37 1 0.000000060 -0.000000594 -0.000000190 38 1 -0.000000074 -0.000001264 -0.000000528 39 1 -0.000000573 -0.000001279 -0.000000932 40 1 -0.000000463 -0.000000583 -0.000000571 41 1 -0.000000247 0.000000129 -0.000000124 42 1 -0.000000054 0.000001139 0.000000409 43 1 0.000000253 0.000001401 0.000000722 44 1 0.000000577 0.000000432 0.000000613 45 1 0.000000470 0.000000008 0.000000325 46 1 -0.000000676 0.000000528 -0.000000285 47 1 -0.000000672 0.000000989 -0.000000112 48 1 -0.000000573 0.000000981 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000597 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 0.000000035 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -1.91D-11 DEPred=-9.16D-12 R= 2.09D+00 Trust test= 2.09D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.01245993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000021 0.000004 NO Predicted change in Energy=-8.004272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976626 6.695423 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387067 9.360033 -0.035992 4 8 0 1.081030 8.426380 4.479689 5 7 0 1.111807 11.204129 5.090490 6 7 0 2.122534 10.931639 5.940637 7 7 0 2.691124 12.623238 4.552738 8 7 0 -0.489729 7.380869 6.490461 9 7 0 3.765544 4.212367 11.970361 10 6 0 3.042683 11.807412 5.578803 11 6 0 1.467815 12.209640 4.271989 12 6 0 -0.110348 10.433938 5.116216 13 6 0 -0.055251 9.193685 4.184281 14 6 0 -1.352908 8.342869 4.379062 15 6 0 -1.366169 7.118969 3.456170 16 6 0 -1.476041 7.894213 5.808498 17 6 0 -2.183968 7.277351 8.050533 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980431 4.692430 11.260084 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115397 6.360251 10.059250 22 6 0 0.815456 5.786607 10.908682 23 6 0 2.015178 5.282123 10.387267 24 6 0 2.268702 5.360176 9.011578 25 6 0 1.328064 5.933182 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289381 1.978348 28 6 0 1.299983 9.719844 0.665840 29 6 0 0.336204 10.505666 0.054435 30 6 0 -0.782283 10.869044 0.796881 31 6 0 -0.894952 10.438600 2.108466 32 1 0 4.000110 11.862374 6.079624 33 1 0 0.813085 12.606164 3.508438 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733963 7.069998 8.957327 37 1 0 -1.029295 6.766902 10.479609 38 1 0 0.623725 5.734071 11.974925 39 1 0 3.197095 4.969563 8.608830 40 1 0 1.518924 5.987308 7.104941 41 1 0 1.958320 8.675347 2.423473 42 1 0 0.459785 10.823362 -0.974726 43 1 0 -1.569054 11.481936 0.371088 44 1 0 -0.941546 11.084413 4.839243 45 1 0 -0.251311 10.109644 6.148735 46 1 0 -0.485296 6.498883 3.638158 47 1 0 -2.260645 6.517206 3.635760 48 1 0 -1.365695 7.427317 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595337 2.844277 0.000000 6 N 5.931243 5.179520 6.185469 3.081464 1.348543 7 N 7.626801 5.319526 5.638918 4.495704 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375174 9 N 9.342805 12.683416 13.135874 9.004148 10.161676 10 C 7.211652 5.837834 6.159985 4.060481 2.081029 11 C 6.590659 4.012438 5.246331 3.808648 1.344522 12 C 4.083922 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712543 3.806203 5.595029 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919761 18 C 2.540639 6.346787 8.770155 4.068364 5.337646 19 C 8.183165 11.567597 12.236827 7.970185 9.162852 20 C 3.979676 7.629916 9.467176 4.744725 6.048306 21 C 4.695247 8.721914 10.824738 6.068923 7.046826 22 C 6.069245 9.946394 11.620036 6.954917 7.955420 23 C 6.759229 10.210639 11.198750 6.757104 7.996379 24 C 6.292592 9.301323 9.892998 5.599124 7.131979 25 C 4.977816 7.982388 8.956416 4.461152 6.108877 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143079 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998996 6.912951 6.801793 4.784023 3.123134 33 H 6.771971 3.404831 5.057447 4.299502 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734627 11.356660 6.573155 7.301773 38 H 6.765907 10.809679 12.669614 7.977231 8.806543 39 H 7.118196 9.739910 9.729611 5.785942 7.456336 40 H 4.922004 7.361009 7.944928 3.610093 5.607047 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146813 2.310692 6.149883 3.359350 2.072128 45 H 3.494279 3.840548 6.765634 2.719232 2.043495 46 H 4.204404 4.648733 5.471383 2.622365 5.176809 47 H 3.462203 4.386494 6.569981 3.940045 5.954571 48 H 4.608834 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430787 0.000000 9 N 9.176365 11.265800 7.627323 0.000000 10 C 1.320824 1.357194 5.736143 9.952851 0.000000 11 C 2.201438 1.321502 5.663093 11.335822 2.085608 12 C 2.431695 3.599831 3.369526 10.035427 3.470162 13 C 3.293633 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169174 10.357329 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029215 8.036143 2.305425 7.756022 7.344983 18 C 5.241758 7.365717 1.377540 6.858431 6.547674 19 C 8.243800 10.390857 6.482208 1.162479 9.105152 20 C 5.630241 7.867180 2.461140 5.389747 6.854077 21 C 6.547435 8.799048 3.730689 4.829850 7.727835 22 C 7.270576 9.521327 4.875023 3.508335 8.343754 23 C 7.190346 9.401628 5.085705 2.591206 8.170464 24 C 6.363431 8.532981 4.248315 3.508902 7.345056 25 C 5.530795 7.726943 2.867742 4.831009 6.645698 26 C 4.018076 4.363503 4.421552 11.335312 4.647520 27 C 4.390323 4.473169 5.177615 11.501020 4.770031 28 C 5.474352 5.047073 6.526874 12.814191 5.615350 29 C 6.166020 5.501317 7.202010 13.905225 6.287942 30 C 5.907631 5.408161 6.683547 13.778270 6.194972 31 C 4.902433 4.858708 5.358713 12.559585 5.424192 32 H 2.100209 2.150289 6.356991 9.658075 1.081901 33 H 3.230214 2.148926 6.155769 12.279128 3.145715 34 H 3.253733 5.037934 1.905804 8.155852 4.394667 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899149 8.925830 3.349426 7.712848 8.199217 37 H 6.919633 9.125019 4.072025 5.633691 8.124385 38 H 8.103936 10.335551 5.833616 3.490935 9.145885 39 H 6.619690 8.676787 4.888206 3.492330 7.480714 40 H 5.115307 7.205786 2.520771 5.645355 6.206814 41 H 4.181897 4.544954 4.920265 10.692396 4.576219 42 H 7.113277 6.226659 8.275345 14.906662 7.112556 43 H 6.704515 6.077654 7.445160 14.691756 6.963788 44 H 3.259600 3.955547 4.080061 10.965152 4.116279 45 H 2.520738 4.186082 2.760404 9.208926 3.749351 46 H 5.634849 6.959441 2.985557 9.629300 6.662824 47 H 6.634150 7.914827 3.468628 10.540058 7.738668 48 H 6.076902 6.932243 4.175805 11.318459 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669425 4.379723 4.263872 3.667462 4.342953 19 C 10.374484 8.959071 8.918724 8.913584 9.256462 20 C 7.386161 5.359541 5.275984 4.929740 5.473939 21 C 8.379398 6.405353 6.522823 6.142210 6.763191 22 C 9.258867 7.483813 7.588404 7.339769 7.878744 23 C 9.256713 7.670922 7.619975 7.537287 7.927649 24 C 8.367813 6.824719 6.587818 6.593385 6.867911 25 C 7.390178 5.626433 5.332666 5.231826 5.558181 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619725 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653908 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420316 4.634198 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860576 5.904336 34 H 4.397149 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870904 4.948537 5.668861 37 H 8.625166 6.561829 6.816831 6.309126 7.040322 38 H 10.098550 8.346826 8.551261 8.271036 8.857021 39 H 8.614948 7.279899 6.928030 7.069134 7.210633 40 H 6.837079 5.136348 4.614015 4.607223 4.787270 41 H 4.018561 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732536 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281012 6.755767 27 C 4.868255 7.229969 6.544738 10.512119 7.359887 28 C 6.122595 8.522756 7.897413 11.846383 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719559 9.088156 31 C 4.527892 6.852971 6.606900 11.479947 7.760432 32 H 6.768165 7.946681 7.060849 8.904213 7.157133 33 H 5.721264 7.616377 7.214061 11.287718 8.079078 34 H 2.423306 4.170788 3.155574 7.093345 3.768568 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737561 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050816 9.622184 13.915191 10.609144 43 H 6.515046 8.776703 8.662096 13.614897 9.866102 44 H 3.376762 5.133198 5.001430 9.872515 6.121805 45 H 2.554185 3.920954 3.532044 8.118882 4.475626 46 H 2.763856 4.791717 4.182509 8.565530 5.078149 47 H 2.689339 4.480393 4.393032 9.430217 5.579037 48 H 3.434342 5.703696 5.399227 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070154 9.021930 7.912586 6.702588 27 C 8.693268 9.599852 9.351820 8.128868 7.044980 28 C 10.076027 10.982756 10.710323 9.465541 8.406252 29 C 10.839038 11.845416 11.699221 10.509093 9.368453 30 C 10.323053 11.429455 11.446177 10.350719 9.120965 31 C 8.969705 10.100016 10.178245 9.135210 7.873585 32 H 7.940289 8.389086 8.111440 7.339804 6.831432 33 H 9.098717 10.063298 10.119530 9.214538 8.156725 34 H 5.101014 5.995351 5.840101 4.722200 3.528036 35 H 6.800797 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244093 9.036024 8.656745 7.381723 6.399162 42 H 11.916326 12.911653 12.736540 11.525834 10.407194 43 H 11.054649 12.213252 12.312930 11.263320 10.000928 44 H 7.088633 8.245720 8.555078 7.776951 6.541105 45 H 5.419275 6.517954 6.812274 6.091287 4.901661 46 H 6.433232 7.420230 7.299545 6.144495 4.914649 47 H 6.774065 7.930420 8.086467 7.124123 5.812671 48 H 7.825989 8.928259 8.927685 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600292 6.417959 7.181071 7.194815 33 H 3.148147 3.671629 4.080230 4.070583 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294817 8.306223 9.593913 10.024531 9.210574 37 H 8.335447 9.139983 10.509779 11.159175 10.518735 38 H 10.049573 10.624843 12.009959 12.843242 12.381174 39 H 8.134058 8.165230 9.447502 10.583516 10.567207 40 H 5.881339 6.107116 7.445924 8.457187 8.301718 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662843 3.187461 3.923779 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026035 4.972620 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850881 8.751902 8.539384 5.213390 5.205143 37 H 9.141961 8.403489 9.278392 5.631072 6.814887 38 H 11.035669 9.149353 10.906096 7.019990 8.938922 39 H 9.429207 7.385971 9.487633 5.010162 8.078581 40 H 7.113759 6.459409 7.565864 2.740038 5.624281 41 H 3.368894 5.262461 4.235567 3.170676 4.520368 42 H 3.389605 7.960987 4.837558 6.929719 6.060491 43 H 2.135754 7.984216 4.096515 6.552614 4.572663 44 H 2.806491 5.154002 2.676844 3.641807 2.556951 45 H 4.104420 4.599068 3.786386 2.555047 3.024809 46 H 4.246074 7.405854 6.245118 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870947 2.512267 48 H 3.062522 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763465 4.299950 4.958050 2.472599 0.000000 41 H 8.202799 8.801667 10.082782 7.316150 5.416158 42 H 11.087535 12.242304 13.914784 11.558736 9.475769 43 H 9.723461 11.167142 13.133745 11.532024 9.223411 44 H 6.023861 7.103684 9.055065 8.290328 6.096539 45 H 4.826095 5.525907 7.338652 6.660631 4.587125 46 H 5.803123 6.868277 8.444913 6.372316 4.036979 47 H 5.371097 6.958221 8.858587 7.544107 5.157630 48 H 6.700428 8.105734 9.917367 8.081584 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393199 6.056326 4.762127 4.404014 47 H 4.891511 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595652302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2936. 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 3.55D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2450 1406. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000052 0.000000622 0.000000198 2 9 0.000000305 0.000001065 0.000000653 3 9 -0.000000344 0.000000499 -0.000000043 4 8 -0.000000152 -0.000000003 -0.000000130 5 7 0.000000708 -0.000000041 0.000000268 6 7 0.000000729 -0.000000612 0.000000422 7 7 0.000000733 -0.000000473 0.000000446 8 7 -0.000000231 0.000000014 -0.000000067 9 7 -0.000000494 -0.000002020 -0.000001159 10 6 0.000000825 -0.000000751 0.000000327 11 6 0.000000835 0.000000092 0.000000563 12 6 0.000000421 0.000000103 0.000000387 13 6 0.000000108 0.000000308 0.000000173 14 6 -0.000000119 0.000000620 0.000000145 15 6 -0.000000545 0.000000766 -0.000000098 16 6 -0.000000091 0.000000399 0.000000016 17 6 0.000000004 0.000000168 -0.000000001 18 6 -0.000000135 -0.000000180 -0.000000079 19 6 -0.000000166 -0.000001859 -0.000000748 20 6 -0.000000217 -0.000000515 -0.000000334 21 6 -0.000000087 -0.000000701 -0.000000462 22 6 -0.000000249 -0.000001043 -0.000000522 23 6 -0.000000453 -0.000001250 -0.000000822 24 6 -0.000000469 -0.000001119 -0.000000932 25 6 -0.000000432 -0.000000742 -0.000000535 26 6 0.000000026 0.000000570 0.000000219 27 6 -0.000000139 0.000000424 0.000000043 28 6 -0.000000145 0.000000601 0.000000147 29 6 -0.000000030 0.000000997 0.000000346 30 6 0.000000138 0.000001131 0.000000513 31 6 0.000000154 0.000000908 0.000000486 32 1 0.000000911 -0.000001035 0.000000262 33 1 0.000000863 0.000000208 0.000000746 34 1 -0.000000186 -0.000000090 -0.000000148 35 1 -0.000000019 0.000000891 0.000000323 36 1 -0.000000009 0.000000128 0.000000049 37 1 0.000000064 -0.000000547 -0.000000179 38 1 -0.000000034 -0.000001250 -0.000000506 39 1 -0.000000568 -0.000001330 -0.000000909 40 1 -0.000000486 -0.000000623 -0.000000570 41 1 -0.000000267 0.000000160 -0.000000136 42 1 -0.000000047 0.000001137 0.000000405 43 1 0.000000237 0.000001403 0.000000726 44 1 0.000000586 0.000000437 0.000000562 45 1 0.000000462 0.000000031 0.000000380 46 1 -0.000000689 0.000000542 -0.000000290 47 1 -0.000000686 0.000000979 -0.000000112 48 1 -0.000000571 0.000000983 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000599 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 0.000000048 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= 5.91D-12 DEPred=-8.00D-12 R=-7.39D-01 Trust test=-7.39D-01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.49764338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -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 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.900046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976634 6.695423 2 9 0 -1.994690 10.815153 2.800200 3 9 0 2.387082 9.360052 -0.035985 4 8 0 1.081035 8.426379 4.479690 5 7 0 1.111796 11.204135 5.090490 6 7 0 2.122535 10.931645 5.940622 7 7 0 2.691089 12.623272 4.552743 8 7 0 -0.489726 7.380860 6.490457 9 7 0 3.765532 4.212343 11.970361 10 6 0 3.042670 11.807434 5.578791 11 6 0 1.467781 12.209665 4.272002 12 6 0 -0.110351 10.433932 5.116218 13 6 0 -0.055247 9.193681 4.184281 14 6 0 -1.352901 8.342860 4.379058 15 6 0 -1.366154 7.118959 3.456167 16 6 0 -1.476037 7.894206 5.808494 17 6 0 -2.183962 7.277360 8.050534 18 6 0 -0.864694 7.031785 7.769192 19 6 0 2.980422 4.692410 11.260083 20 6 0 0.122872 6.437168 8.679379 21 6 0 -0.115373 6.360300 10.059257 22 6 0 0.815477 5.786652 10.908688 23 6 0 2.015172 5.282110 10.387267 24 6 0 2.268673 5.360111 9.011570 25 6 0 1.328039 5.933124 8.170862 26 6 0 0.069024 9.646631 2.734900 27 6 0 1.185426 9.289389 1.978351 28 6 0 1.299993 9.719855 0.665844 29 6 0 0.336212 10.505672 0.054438 30 6 0 -0.782280 10.869042 0.796883 31 6 0 -0.894949 10.438595 2.108466 32 1 0 4.000102 11.862401 6.079603 33 1 0 0.813039 12.606193 3.508464 34 1 0 0.897913 7.979763 5.329480 35 1 0 -2.211505 8.977333 4.142489 36 1 0 -2.733956 7.070012 8.957331 37 1 0 -1.029248 6.766999 10.479619 38 1 0 0.623766 5.734156 11.974937 39 1 0 3.197045 4.969454 8.608817 40 1 0 1.518880 5.987211 7.104928 41 1 0 1.958332 8.675359 2.423477 42 1 0 0.459793 10.823371 -0.974721 43 1 0 -1.569053 11.481931 0.371089 44 1 0 -0.941555 11.084401 4.839247 45 1 0 -0.251310 10.109635 6.148737 46 1 0 -0.485280 6.498876 3.638160 47 1 0 -2.260628 6.517193 3.635754 48 1 0 -1.365675 7.427306 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916346 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441383 3.879045 5.595332 2.844284 0.000000 6 N 5.931239 5.179514 6.185445 3.081460 1.348543 7 N 7.626785 5.319513 5.638923 4.495722 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375182 9 N 9.342804 12.683418 13.135881 9.004153 10.161697 10 C 7.211644 5.837824 6.159967 4.060488 2.081029 11 C 6.590639 4.012427 5.246347 3.808668 1.344522 12 C 4.083906 3.009983 5.825426 2.419677 1.444825 13 C 4.031217 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712552 3.806205 5.595034 2.957310 5.049743 16 C 1.734623 4.225017 7.157537 2.930452 4.262398 17 C 1.713046 6.333862 9.519656 4.973065 5.919750 18 C 2.540638 6.346782 8.770158 4.068363 5.337646 19 C 8.183164 11.567599 12.236834 7.970189 9.162871 20 C 3.979676 7.629913 9.467179 4.744726 6.048312 21 C 4.695248 8.721895 10.824726 6.068907 7.046795 22 C 6.069246 9.946379 11.620027 6.954905 7.955398 23 C 6.759228 10.210638 11.198755 6.757107 7.996394 24 C 6.292590 9.301337 9.893018 5.599145 7.132030 25 C 4.977813 7.982402 8.956437 4.461175 6.108929 26 C 5.260876 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654734 28 C 7.588176 4.075548 1.343050 4.033168 4.670760 29 C 7.835389 3.614981 2.350891 4.945814 5.143073 30 C 6.922487 2.342247 3.607710 4.796000 4.704771 31 C 5.602179 1.352672 4.066159 3.684594 3.674989 32 H 7.998994 6.912940 6.801764 4.784027 3.123134 33 H 6.771943 3.404820 5.057486 4.299528 2.134907 34 H 4.096820 4.775337 5.736814 0.977314 3.240284 35 H 2.843563 2.286117 6.225201 3.355306 4.111166 36 H 2.447720 7.244505 10.599483 6.036816 6.843481 37 H 4.419106 8.734593 11.356635 6.573126 7.301709 38 H 6.765909 10.809655 12.669596 7.977211 8.806501 39 H 7.118193 9.739936 9.729646 5.785976 7.456416 40 H 4.921998 7.361038 7.944965 3.610141 5.607136 41 H 6.555294 4.510767 2.588742 2.249367 3.771510 42 H 8.869087 4.502731 2.595567 5.990168 6.112027 43 H 7.364207 2.554670 4.507669 5.765411 5.434783 44 H 4.146789 2.310692 6.149885 3.359350 2.072127 45 H 3.494265 3.840551 6.765632 2.719230 2.043496 46 H 4.204413 4.648735 5.471392 2.622363 5.176812 47 H 3.462219 4.386494 6.569987 3.940043 5.954572 48 H 4.608842 3.468014 4.877593 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442331 6.430802 0.000000 9 N 9.176394 11.265843 7.627323 0.000000 10 C 1.320824 1.357194 5.736159 9.952894 0.000000 11 C 2.201439 1.321502 5.663104 11.335852 2.085608 12 C 2.431695 3.599830 3.369527 10.035433 3.470162 13 C 3.293628 4.409106 2.965391 10.001755 4.286426 14 C 4.606402 5.891175 2.475585 10.044272 5.723956 15 C 5.734112 6.925399 3.169169 10.357321 6.776803 16 C 4.710967 6.426967 1.304380 8.888125 5.982042 17 C 6.029215 8.036133 2.305425 7.756020 7.344982 18 C 5.241766 7.365722 1.377540 6.858430 6.547684 19 C 8.243827 10.390895 6.482208 1.162479 9.105192 20 C 5.630255 7.867195 2.461140 5.389747 6.854095 21 C 6.547410 8.799019 3.730685 4.829851 7.727811 22 C 7.270560 9.521310 4.875020 3.508336 8.343741 23 C 7.190370 9.401659 5.085704 2.591206 8.170498 24 C 6.363495 8.533058 4.248317 3.508903 7.345135 25 C 5.530860 7.727016 2.867746 4.831009 6.645774 26 C 4.018062 4.363504 4.421554 11.335316 4.647511 27 C 4.390304 4.473175 5.177617 11.501025 4.770018 28 C 5.474330 5.047074 6.526876 12.814197 5.615332 29 C 6.166001 5.501310 7.202011 13.905230 6.287923 30 C 5.907616 5.408151 6.683547 13.778274 6.194955 31 C 4.902421 4.858700 5.358713 12.559589 5.424179 32 H 2.100209 2.150289 6.357009 9.658128 1.081901 33 H 3.230214 2.148926 6.155777 12.279154 3.145715 34 H 3.253737 5.037954 1.905806 8.155856 4.394679 35 H 5.082964 6.123447 3.320573 10.941009 6.138305 36 H 6.899147 8.925816 3.349426 7.712844 8.199213 37 H 6.919574 9.124949 4.072016 5.633693 8.124322 38 H 8.103898 10.335508 5.833611 3.490935 9.145845 39 H 6.619786 8.676905 4.888211 3.492330 7.480833 40 H 5.115412 7.205903 2.520779 5.645356 6.206934 41 H 4.181878 4.544967 4.920269 10.692402 4.576209 42 H 7.113256 6.226651 8.275347 14.906668 7.112535 43 H 6.704501 6.077639 7.445160 14.691760 6.963770 44 H 3.259603 3.955542 4.080057 10.965155 4.116279 45 H 2.520744 4.186081 2.760404 9.208929 3.749355 46 H 5.634845 6.959455 2.985551 9.629289 6.662827 47 H 6.634149 7.914833 3.468624 10.540048 7.738670 48 H 6.076894 6.932248 4.175800 11.318450 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379862 1.552341 0.000000 14 C 4.787472 2.541636 1.563887 0.000000 15 C 5.883201 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965561 2.518997 1.503243 2.479218 17 C 7.206953 4.782679 4.811614 3.912248 4.669273 18 C 6.669424 4.379716 4.263870 3.667461 4.342953 19 C 10.374511 8.959076 8.918727 8.913584 9.256455 20 C 7.386168 5.359537 5.275983 4.929739 5.473936 21 C 8.379365 6.405321 6.522806 6.142204 6.763195 22 C 9.258845 7.483789 7.588390 7.339764 7.878745 23 C 9.256734 7.670924 7.619977 7.537285 7.927642 24 C 8.367875 6.824748 6.587836 6.593387 6.867898 25 C 7.390237 5.626464 5.332686 5.231830 5.558168 26 C 3.299750 2.514497 1.523586 2.534748 2.994844 27 C 3.724053 3.582628 2.532698 3.619726 3.661320 28 C 4.385394 4.722796 3.806958 4.766752 4.653912 29 C 4.687417 5.081946 4.350881 5.121835 5.093097 30 C 4.351608 4.392888 3.848361 4.420315 4.634202 31 C 3.660611 3.108406 2.562015 3.123686 3.613629 32 H 3.130601 4.456956 5.211541 6.628247 7.627539 33 H 1.081162 2.855912 3.585510 4.860580 5.904350 34 H 4.397168 2.661771 1.921872 2.470082 3.062071 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125450 5.740506 5.870899 4.948538 5.668869 37 H 8.625096 6.561771 6.816798 6.309115 7.040330 38 H 10.098505 8.346787 8.551239 8.271029 8.857025 39 H 8.615044 7.279948 6.928060 7.069140 7.210614 40 H 6.837179 5.136409 4.614055 4.607230 4.787246 41 H 4.018582 3.823988 2.724626 3.859937 3.813271 42 H 5.519597 6.129948 5.434746 6.172662 6.057188 43 H 4.996907 5.073693 4.697673 5.095518 5.347373 44 H 2.718987 1.091202 2.188457 2.810164 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068716 4.220177 2.783012 2.168403 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862984 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719455 3.025727 2.501354 3.715883 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428728 2.798542 24 C 5.541136 4.942205 3.762445 2.451167 2.423812 25 C 4.158060 3.762392 2.485251 3.716588 1.401812 26 C 3.860724 6.240622 5.749204 10.281016 6.755767 27 C 4.868256 7.229968 6.544739 10.512125 7.359889 28 C 6.122596 8.522756 7.897413 11.846389 8.739473 29 C 6.573672 8.983920 8.545612 12.897765 9.538755 30 C 5.869174 8.214643 7.958922 12.719563 9.088155 31 C 4.527890 6.852966 6.606897 11.479950 7.760431 32 H 6.768173 7.946685 7.060864 8.904262 7.157157 33 H 5.721260 7.616355 7.214056 11.287741 8.079082 34 H 2.423306 4.170786 3.155573 7.093348 3.768569 35 H 2.118879 4.261864 4.330361 9.796776 5.699572 36 H 3.489531 1.080632 2.215236 6.603770 2.939254 37 H 4.825932 2.737569 2.728297 4.581539 2.162645 38 H 6.862945 5.066138 4.646251 2.673963 3.406732 39 H 6.183339 5.881611 4.632052 2.674489 3.407301 40 H 3.779801 4.033571 2.685854 4.591071 2.151789 41 H 4.885021 7.125782 6.264781 9.746495 6.893092 42 H 7.638027 10.050814 9.622183 13.915196 10.609145 43 H 6.515044 8.776697 8.662093 13.614900 9.866100 44 H 3.376752 5.133176 5.001418 9.872517 6.121797 45 H 2.554182 3.920938 3.532036 8.118884 4.475620 46 H 2.763856 4.791723 4.182508 8.565520 5.078144 47 H 2.689341 4.480404 4.393034 9.430209 5.579036 48 H 3.434343 5.703702 5.399226 10.233799 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029955 9.070141 9.021932 7.912604 6.702607 27 C 8.693254 9.599841 9.351824 8.128888 7.045001 28 C 10.076014 10.982745 10.710327 9.465561 8.406272 29 C 10.839023 11.845404 11.699224 10.509111 9.368471 30 C 10.323037 11.429442 11.446179 10.350736 9.120982 31 C 8.969688 10.100003 10.178246 9.135226 7.873601 32 H 7.940270 8.389078 8.111482 7.339894 6.831516 33 H 9.098681 10.063273 10.119547 9.214594 8.156778 34 H 5.100999 5.995340 5.840103 4.722218 3.528058 35 H 6.800792 8.069976 8.397423 7.540838 6.166309 36 H 2.928295 4.248916 5.272146 5.287060 4.290786 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244081 9.036015 8.656750 7.381745 6.399184 42 H 11.916312 12.911641 12.736544 11.525852 10.407212 43 H 11.054632 12.213238 12.312931 11.263336 10.000943 44 H 7.088597 8.245692 8.555077 7.776975 6.541129 45 H 5.419239 6.517926 6.812274 6.091314 4.901691 46 H 6.433235 7.420230 7.299536 6.144476 4.914630 47 H 6.774078 7.930428 8.086459 7.124101 5.812648 48 H 7.825990 8.928259 8.927678 7.816086 6.534619 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616943 5.600273 6.417933 7.181045 7.194794 33 H 3.148169 3.671663 4.080265 4.070607 3.593801 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100528 36 H 7.294814 8.306223 9.593912 10.024529 9.210569 37 H 8.335416 9.139955 10.509752 11.159146 10.518704 38 H 10.049552 10.624823 12.009940 12.843222 12.381152 39 H 8.134089 8.165264 9.447536 10.583548 10.567237 40 H 5.881376 6.107156 7.445961 8.457221 8.301750 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929890 4.986181 4.051229 45 H 3.459953 4.486551 5.711443 6.135349 5.431480 46 H 3.321369 3.651463 4.732501 5.438044 5.221055 47 H 4.004023 4.723065 5.635196 5.956288 5.402157 48 H 2.662845 3.187463 3.923783 4.232163 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462095 0.000000 33 H 3.094462 4.161893 0.000000 34 H 4.431156 5.026046 4.972641 0.000000 35 H 2.829463 7.117590 4.766390 3.474561 0.000000 36 H 7.850875 8.751904 8.539356 5.213388 5.205144 37 H 9.141929 8.403429 9.278319 5.631046 6.814875 38 H 11.035647 9.149317 10.906048 7.019972 8.938915 39 H 9.429236 7.386105 9.487722 5.010192 8.078589 40 H 7.113791 6.459536 7.565956 2.740087 5.624290 41 H 3.368894 5.262444 4.235605 3.170677 4.520368 42 H 3.389605 7.960958 4.837581 6.929719 6.060490 43 H 2.135754 7.984195 4.096516 6.552614 4.572660 44 H 2.806493 5.154002 2.676832 3.641806 2.556947 45 H 4.104422 4.599072 3.786381 2.555045 3.024815 46 H 4.246078 7.405855 6.245140 2.639472 3.062180 47 H 4.424374 8.587222 6.821990 3.870944 2.512267 48 H 3.062526 7.870423 5.725300 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707946 2.456664 0.000000 39 H 6.301633 4.959095 4.305496 0.000000 40 H 4.763451 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801642 10.082764 7.316186 5.416201 42 H 11.087533 12.242275 13.914764 11.558768 9.475803 43 H 9.723455 11.167110 13.133722 11.532052 9.223441 44 H 6.023838 7.103622 9.055022 8.290371 6.096589 45 H 4.826079 5.525843 7.338609 6.660677 4.587184 46 H 5.803130 6.868286 8.444918 6.372291 4.036947 47 H 5.371111 6.958246 8.858604 7.544074 5.157590 48 H 6.700435 8.105739 9.917369 8.081567 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986162 4.529483 0.000000 45 H 4.562590 7.194355 6.082833 1.772392 0.000000 46 H 3.490526 6.393207 6.056332 4.762125 4.404012 47 H 4.891515 6.870251 5.982051 4.903849 4.822665 48 H 3.550620 5.129058 4.541988 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592606041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000025 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 732. 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 3.55D-15 for 3339. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3638 725. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000025 0.000000586 0.000000251 2 9 0.000000341 0.000001064 0.000000626 3 9 -0.000000296 0.000000462 -0.000000055 4 8 -0.000000080 -0.000000013 -0.000000019 5 7 0.000000577 -0.000000191 0.000000605 6 7 0.000000537 -0.000000477 0.000000052 7 7 0.000001185 -0.000000355 0.000000603 8 7 -0.000000099 0.000000005 -0.000000151 9 7 -0.000000408 -0.000002062 -0.000001083 10 6 0.000000847 -0.000000631 0.000000347 11 6 0.000000744 -0.000000295 0.000000517 12 6 0.000000480 0.000000283 0.000000392 13 6 -0.000000038 0.000000347 0.000000142 14 6 -0.000000193 0.000000605 0.000000102 15 6 -0.000000557 0.000000828 -0.000000085 16 6 -0.000000212 0.000000397 0.000000128 17 6 -0.000000106 0.000000148 0.000000035 18 6 -0.000000152 -0.000000044 -0.000000270 19 6 -0.000000555 -0.000001614 -0.000001097 20 6 -0.000000200 -0.000000552 -0.000000403 21 6 -0.000000091 -0.000000743 -0.000000250 22 6 -0.000000123 -0.000001157 -0.000000531 23 6 -0.000000253 -0.000001358 -0.000000743 24 6 -0.000000400 -0.000001142 -0.000000636 25 6 -0.000000377 -0.000000724 -0.000000593 26 6 0.000000001 0.000000553 0.000000242 27 6 -0.000000156 0.000000413 0.000000078 28 6 -0.000000196 0.000000671 0.000000084 29 6 -0.000000031 0.000000960 0.000000380 30 6 0.000000124 0.000001124 0.000000572 31 6 0.000000144 0.000000935 0.000000444 32 1 0.000000897 -0.000001030 0.000000248 33 1 0.000000802 0.000000269 0.000000645 34 1 -0.000000104 -0.000000150 -0.000000174 35 1 -0.000000009 0.000000860 0.000000341 36 1 -0.000000055 0.000000144 0.000000015 37 1 0.000000037 -0.000000602 -0.000000187 38 1 -0.000000086 -0.000001267 -0.000000558 39 1 -0.000000593 -0.000001256 -0.000000934 40 1 -0.000000454 -0.000000574 -0.000000571 41 1 -0.000000249 0.000000125 -0.000000123 42 1 -0.000000055 0.000001141 0.000000404 43 1 0.000000259 0.000001400 0.000000717 44 1 0.000000577 0.000000419 0.000000635 45 1 0.000000469 0.000000007 0.000000294 46 1 -0.000000676 0.000000527 -0.000000284 47 1 -0.000000671 0.000000986 -0.000000113 48 1 -0.000000574 0.000000977 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000598 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 0.000000050 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= 5.00D-12 DEPred=-1.90D-11 R=-2.63D-01 Trust test=-2.63D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.03821835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 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0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 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0.01500 -0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.132026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976626 6.695423 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387066 9.360032 -0.035993 4 8 0 1.081029 8.426380 4.479689 5 7 0 1.111808 11.204128 5.090491 6 7 0 2.122533 10.931639 5.940639 7 7 0 2.691126 12.623235 4.552738 8 7 0 -0.489729 7.380870 6.490461 9 7 0 3.765545 4.212370 11.970361 10 6 0 3.042684 11.807410 5.578805 11 6 0 1.467817 12.209638 4.271988 12 6 0 -0.110348 10.433938 5.116215 13 6 0 -0.055251 9.193685 4.184281 14 6 0 -1.352908 8.342869 4.379062 15 6 0 -1.366170 7.118970 3.456170 16 6 0 -1.476042 7.894213 5.808498 17 6 0 -2.183968 7.277350 8.050532 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980432 4.692431 11.260084 20 6 0 0.122871 6.437171 8.679379 21 6 0 -0.115398 6.360248 10.059250 22 6 0 0.815455 5.786605 10.908681 23 6 0 2.015178 5.282124 10.387267 24 6 0 2.268704 5.360179 9.011578 25 6 0 1.328065 5.933185 8.170870 26 6 0 0.069018 9.646631 2.734898 27 6 0 1.185416 9.289380 1.978348 28 6 0 1.299982 9.719843 0.665839 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782284 10.869044 0.796881 31 6 0 -0.894952 10.438600 2.108465 32 1 0 4.000110 11.862372 6.079628 33 1 0 0.813089 12.606161 3.508436 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733964 7.069997 8.957326 37 1 0 -1.029297 6.766898 10.479608 38 1 0 0.623723 5.734067 11.974924 39 1 0 3.197098 4.969568 8.608831 40 1 0 1.518926 5.987313 7.104941 41 1 0 1.958319 8.675347 2.423472 42 1 0 0.459784 10.823361 -0.974726 43 1 0 -1.569054 11.481936 0.371088 44 1 0 -0.941545 11.084414 4.839242 45 1 0 -0.251312 10.109644 6.148735 46 1 0 -0.485297 6.498883 3.638157 47 1 0 -2.260646 6.517206 3.635760 48 1 0 -1.365696 7.427318 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916358 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441398 3.879052 5.595338 2.844276 0.000000 6 N 5.931242 5.179521 6.185471 3.081464 1.348543 7 N 7.626802 5.319527 5.638918 4.495702 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375173 9 N 9.342806 12.683416 13.135873 9.004148 10.161674 10 C 7.211651 5.837835 6.159987 4.060481 2.081029 11 C 6.590660 4.012439 5.246329 3.808646 1.344522 12 C 4.083923 3.009983 5.825427 2.419676 1.444825 13 C 4.031223 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712543 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225021 7.157534 2.930452 4.262398 17 C 1.713046 6.333872 9.519653 4.973067 5.919761 18 C 2.540639 6.346788 8.770155 4.068363 5.337646 19 C 8.183165 11.567597 12.236826 7.970185 9.162850 20 C 3.979676 7.629916 9.467175 4.744725 6.048305 21 C 4.695247 8.721915 10.824738 6.068924 7.046827 22 C 6.069245 9.946395 11.620036 6.954918 7.955421 23 C 6.759229 10.210639 11.198749 6.757104 7.996377 24 C 6.292592 9.301322 9.892996 5.599123 7.131975 25 C 4.977816 7.982387 8.956414 4.461151 6.108874 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670766 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922494 2.342247 3.607710 4.796000 4.704779 31 C 5.602187 1.352672 4.066159 3.684594 3.674996 32 H 7.998996 6.912952 6.801796 4.784023 3.123134 33 H 6.771973 3.404833 5.057443 4.299499 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244515 10.599481 6.036819 6.843494 37 H 4.419104 8.734629 11.356661 6.573157 7.301776 38 H 6.765907 10.809680 12.669614 7.977232 8.806544 39 H 7.118197 9.739909 9.729609 5.785940 7.456332 40 H 4.922004 7.361008 7.944925 3.610090 5.607042 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869091 4.502731 2.595567 5.990168 6.112035 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146815 2.310692 6.149883 3.359350 2.072128 45 H 3.494280 3.840547 6.765635 2.719232 2.043495 46 H 4.204403 4.648733 5.471382 2.622365 5.176808 47 H 3.462203 4.386495 6.569981 3.940045 5.954571 48 H 4.608833 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442316 6.430785 0.000000 9 N 9.176362 11.265796 7.627323 0.000000 10 C 1.320824 1.357194 5.736141 9.952847 0.000000 11 C 2.201438 1.321502 5.663092 11.335819 2.085608 12 C 2.431694 3.599831 3.369526 10.035427 3.470162 13 C 3.293633 4.409099 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925391 3.169174 10.357330 6.776802 16 C 4.710961 6.426964 1.304380 8.888125 5.982035 17 C 6.029214 8.036143 2.305425 7.756022 7.344982 18 C 5.241756 7.365716 1.377540 6.858431 6.547672 19 C 8.243797 10.390853 6.482208 1.162479 9.105148 20 C 5.630239 7.867178 2.461140 5.389748 6.854074 21 C 6.547434 8.799048 3.730690 4.829850 7.727835 22 C 7.270575 9.521326 4.875024 3.508335 8.343753 23 C 7.190343 9.401624 5.085705 2.591206 8.170460 24 C 6.363426 8.532975 4.248314 3.508903 7.345050 25 C 5.530791 7.726938 2.867741 4.831009 6.645692 26 C 4.018077 4.363503 4.421552 11.335312 4.647521 27 C 4.390325 4.473168 5.177614 11.501019 4.770032 28 C 5.474354 5.047073 6.526873 12.814191 5.615352 29 C 6.166022 5.501318 7.202010 13.905224 6.287944 30 C 5.907633 5.408163 6.683547 13.778270 6.194974 31 C 4.902434 4.858709 5.358713 12.559585 5.424193 32 H 2.100209 2.150289 6.356988 9.658069 1.081901 33 H 3.230214 2.148926 6.155768 12.279125 3.145715 34 H 3.253733 5.037932 1.905804 8.155852 4.394665 35 H 5.082962 6.123451 3.320573 10.941008 6.138306 36 H 6.899147 8.925830 3.349426 7.712849 8.199216 37 H 6.919635 9.125022 4.072026 5.633691 8.124387 38 H 8.103936 10.335552 5.833616 3.490935 9.145884 39 H 6.619684 8.676779 4.888206 3.492330 7.480707 40 H 5.115300 7.205779 2.520770 5.645355 6.206807 41 H 4.181899 4.544953 4.920265 10.692395 4.576220 42 H 7.113279 6.226660 8.275345 14.906661 7.112559 43 H 6.704516 6.077655 7.445160 14.691756 6.963790 44 H 3.259600 3.955547 4.080062 10.965152 4.116279 45 H 2.520737 4.186082 2.760404 9.208926 3.749351 46 H 5.634849 6.959440 2.985558 9.629301 6.662823 47 H 6.634149 7.914826 3.468628 10.540058 7.738668 48 H 6.076902 6.932242 4.175805 11.318459 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669424 4.379723 4.263872 3.667461 4.342953 19 C 10.374482 8.959070 8.918724 8.913585 9.256463 20 C 7.386159 5.359541 5.275984 4.929740 5.473939 21 C 8.379399 6.405354 6.522824 6.142210 6.763191 22 C 9.258867 7.483814 7.588404 7.339769 7.878744 23 C 9.256710 7.670922 7.619975 7.537287 7.927650 24 C 8.367808 6.824718 6.587817 6.593385 6.867912 25 C 7.390174 5.626431 5.332665 5.231826 5.558182 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724036 3.582629 2.532698 3.619724 3.661316 28 C 4.385380 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420316 4.634198 31 C 3.660613 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585495 4.860575 5.904335 34 H 4.397147 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668861 37 H 8.625169 6.561832 6.816832 6.309126 7.040321 38 H 10.098551 8.346828 8.551262 8.271036 8.857020 39 H 8.614942 7.279897 6.928028 7.069134 7.210635 40 H 6.837073 5.136346 4.614013 4.607222 4.787271 41 H 4.018559 3.823989 2.724626 3.859935 3.813266 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996915 5.073692 4.697673 5.095519 5.347370 44 H 2.718995 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281012 6.755767 27 C 4.868254 7.229968 6.544738 10.512119 7.359886 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573672 8.983922 8.545613 12.897759 9.538754 30 C 5.869175 8.214648 7.958924 12.719559 9.088156 31 C 4.527892 6.852972 6.606900 11.479946 7.760432 32 H 6.768164 7.946679 7.060847 8.904208 7.157129 33 H 5.721264 7.616378 7.214061 11.287716 8.079078 34 H 2.423306 4.170788 3.155573 7.093344 3.768568 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609143 43 H 6.515047 8.776704 8.662096 13.614897 9.866102 44 H 3.376763 5.133199 5.001431 9.872515 6.121806 45 H 2.554185 3.920954 3.532045 8.118882 4.475626 46 H 2.763856 4.791716 4.182509 8.565530 5.078149 47 H 2.689339 4.480392 4.393032 9.430218 5.579037 48 H 3.434342 5.703696 5.399227 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070154 9.021929 7.912585 6.702587 27 C 8.693268 9.599852 9.351820 8.128866 7.044979 28 C 10.076028 10.982756 10.710323 9.465540 8.406251 29 C 10.839038 11.845416 11.699221 10.509092 9.368452 30 C 10.323054 11.429455 11.446177 10.350718 9.120964 31 C 8.969706 10.100017 10.178244 9.135209 7.873584 32 H 7.940288 8.389084 8.111435 7.339797 6.831426 33 H 9.098719 10.063299 10.119528 9.214535 8.156721 34 H 5.101014 5.995351 5.840101 4.722199 3.528034 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287070 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036024 8.656744 7.381722 6.399160 42 H 11.916326 12.911653 12.736540 11.525833 10.407193 43 H 11.054650 12.213253 12.312929 11.263320 10.000927 44 H 7.088635 8.245721 8.555078 7.776950 6.541104 45 H 5.419277 6.517955 6.812274 6.091286 4.901660 46 H 6.433232 7.420230 7.299545 6.144496 4.914650 47 H 6.774064 7.930420 8.086467 7.124124 5.812672 48 H 7.825989 8.928259 8.927686 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616957 5.600294 6.417961 7.181074 7.194818 33 H 3.148146 3.671625 4.080227 4.070581 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294818 8.306223 9.593912 10.024531 9.210574 37 H 8.335448 9.139984 10.509781 11.159177 10.518737 38 H 10.049574 10.624843 12.009960 12.843243 12.381175 39 H 8.134057 8.165228 9.447500 10.583514 10.567206 40 H 5.881337 6.107114 7.445922 8.457186 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431478 46 H 3.321364 3.651455 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662842 3.187460 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462112 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026034 4.972618 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850882 8.751900 8.539385 5.213390 5.205143 37 H 9.141963 8.403489 9.278396 5.631074 6.814887 38 H 11.035670 9.149352 10.906098 7.019991 8.938922 39 H 9.429206 7.385962 9.487627 5.010160 8.078580 40 H 7.113757 6.459401 7.565858 2.740036 5.624281 41 H 3.368894 5.262463 4.235564 3.170676 4.520368 42 H 3.389605 7.960990 4.837555 6.929719 6.060492 43 H 2.135754 7.984219 4.096516 6.552614 4.572663 44 H 2.806491 5.154002 2.676845 3.641808 2.556951 45 H 4.104420 4.599067 3.786387 2.555047 3.024809 46 H 4.246074 7.405854 6.245116 2.639478 3.062180 47 H 4.424373 8.587220 6.821981 3.870947 2.512267 48 H 3.062522 7.870430 5.725282 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801668 10.082783 7.316148 5.416156 42 H 11.087535 12.242305 13.914785 11.558734 9.475768 43 H 9.723462 11.167144 13.133746 11.532022 9.223410 44 H 6.023863 7.103688 9.055067 8.290326 6.096537 45 H 4.826096 5.525910 7.338654 6.660629 4.587122 46 H 5.803122 6.868276 8.444913 6.372317 4.036980 47 H 5.371097 6.958220 8.858587 7.544109 5.157633 48 H 6.700428 8.105733 9.917367 8.081585 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762128 4.404014 47 H 4.891510 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541982 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596101005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000026 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3140 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 394. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2856 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000625 0.000000183 2 9 0.000000299 0.000001070 0.000000657 3 9 -0.000000353 0.000000504 -0.000000043 4 8 -0.000000184 0.000000003 -0.000000153 5 7 0.000000774 -0.000000049 0.000000248 6 7 0.000000701 -0.000000560 0.000000424 7 7 0.000000702 -0.000000429 0.000000349 8 7 -0.000000310 0.000000035 -0.000000068 9 7 -0.000000476 -0.000002032 -0.000001143 10 6 0.000000804 -0.000000860 0.000000399 11 6 0.000000803 0.000000098 0.000000619 12 6 0.000000450 0.000000079 0.000000392 13 6 0.000000144 0.000000328 0.000000183 14 6 -0.000000107 0.000000625 0.000000151 15 6 -0.000000532 0.000000751 -0.000000097 16 6 -0.000000008 0.000000372 0.000000022 17 6 0.000000008 0.000000165 0.000000021 18 6 -0.000000120 -0.000000181 -0.000000116 19 6 -0.000000293 -0.000001784 -0.000000863 20 6 -0.000000225 -0.000000509 -0.000000319 21 6 -0.000000076 -0.000000718 -0.000000431 22 6 -0.000000151 -0.000001082 -0.000000565 23 6 -0.000000410 -0.000001274 -0.000000763 24 6 -0.000000499 -0.000001118 -0.000000850 25 6 -0.000000381 -0.000000769 -0.000000526 26 6 0.000000034 0.000000564 0.000000216 27 6 -0.000000147 0.000000427 0.000000044 28 6 -0.000000134 0.000000583 0.000000159 29 6 -0.000000031 0.000001007 0.000000335 30 6 0.000000134 0.000001132 0.000000512 31 6 0.000000164 0.000000897 0.000000489 32 1 0.000000921 -0.000001020 0.000000257 33 1 0.000000882 0.000000205 0.000000748 34 1 -0.000000192 -0.000000083 -0.000000141 35 1 -0.000000023 0.000000897 0.000000319 36 1 -0.000000005 0.000000120 0.000000062 37 1 0.000000044 -0.000000545 -0.000000186 38 1 -0.000000049 -0.000001255 -0.000000528 39 1 -0.000000582 -0.000001307 -0.000000910 40 1 -0.000000493 -0.000000608 -0.000000580 41 1 -0.000000269 0.000000166 -0.000000140 42 1 -0.000000045 0.000001136 0.000000404 43 1 0.000000235 0.000001404 0.000000727 44 1 0.000000585 0.000000442 0.000000548 45 1 0.000000457 0.000000041 0.000000382 46 1 -0.000000699 0.000000549 -0.000000293 47 1 -0.000000694 0.000000974 -0.000000111 48 1 -0.000000571 0.000000984 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000599 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 0.000000041 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= 2.27D-12 DEPred=-2.13D-11 R=-1.07D-01 Trust test=-1.07D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.68008124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 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D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000024 0.000004 NO Predicted change in Energy=-1.020254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976632 6.695423 2 9 0 -1.994689 10.815156 2.800201 3 9 0 2.387076 9.360046 -0.035988 4 8 0 1.081034 8.426380 4.479690 5 7 0 1.111800 11.204134 5.090490 6 7 0 2.122535 10.931644 5.940626 7 7 0 2.691099 12.623262 4.552740 8 7 0 -0.489726 7.380863 6.490459 9 7 0 3.765534 4.212349 11.970361 10 6 0 3.042674 11.807428 5.578794 11 6 0 1.467792 12.209658 4.271997 12 6 0 -0.110350 10.433934 5.116217 13 6 0 -0.055247 9.193683 4.184281 14 6 0 -1.352903 8.342863 4.379060 15 6 0 -1.366158 7.118963 3.456169 16 6 0 -1.476038 7.894209 5.808496 17 6 0 -2.183963 7.277358 8.050534 18 6 0 -0.864695 7.031786 7.769193 19 6 0 2.980424 4.692415 11.260084 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115381 6.360283 10.059255 22 6 0 0.815469 5.786636 10.908686 23 6 0 2.015173 5.282113 10.387267 24 6 0 2.268683 5.360133 9.011574 25 6 0 1.328047 5.933144 8.170865 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185423 9.289386 1.978350 28 6 0 1.299989 9.719851 0.665842 29 6 0 0.336209 10.505670 0.054437 30 6 0 -0.782281 10.869043 0.796882 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000105 11.862394 6.079608 33 1 0 0.813053 12.606184 3.508456 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977337 4.142492 36 1 0 -2.733958 7.070008 8.957329 37 1 0 -1.029265 6.766966 10.479616 38 1 0 0.623751 5.734126 11.974933 39 1 0 3.197062 4.969490 8.608823 40 1 0 1.518895 5.987244 7.104933 41 1 0 1.958328 8.675355 2.423475 42 1 0 0.459790 10.823367 -0.974723 43 1 0 -1.569054 11.481932 0.371089 44 1 0 -0.941552 11.084405 4.839245 45 1 0 -0.251309 10.109639 6.148737 46 1 0 -0.485285 6.498878 3.638160 47 1 0 -2.260633 6.517197 3.635756 48 1 0 -1.365681 7.427309 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441388 3.879047 5.595334 2.844282 0.000000 6 N 5.931241 5.179515 6.185453 3.081462 1.348543 7 N 7.626790 5.319517 5.638922 4.495716 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375180 9 N 9.342805 12.683418 13.135881 9.004152 10.161693 10 C 7.211647 5.837826 6.159973 4.060486 2.081029 11 C 6.590645 4.012430 5.246343 3.808662 1.344522 12 C 4.083911 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333865 9.519655 4.973066 5.919754 18 C 2.540638 6.346784 8.770157 4.068364 5.337647 19 C 8.183164 11.567599 12.236833 7.970189 9.162867 20 C 3.979676 7.629914 9.467179 4.744726 6.048311 21 C 4.695248 8.721901 10.824731 6.068913 7.046807 22 C 6.069246 9.946384 11.620031 6.954910 7.955408 23 C 6.759228 10.210639 11.198755 6.757107 7.996391 24 C 6.292591 9.301332 9.893013 5.599138 7.132014 25 C 4.977814 7.982398 8.956431 4.461168 6.108913 26 C 5.260878 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704774 31 C 5.602181 1.352672 4.066159 3.684594 3.674991 32 H 7.998995 6.912943 6.801774 4.784026 3.123134 33 H 6.771952 3.404823 5.057475 4.299520 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225200 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036817 6.843486 37 H 4.419105 8.734604 11.356645 6.573136 7.301732 38 H 6.765908 10.809664 12.669604 7.977218 8.806517 39 H 7.118194 9.739927 9.729636 5.785966 7.456391 40 H 4.922000 7.361028 7.944953 3.610126 5.607107 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112030 43 H 7.364209 2.554670 4.507669 5.765411 5.434785 44 H 4.146796 2.310692 6.149885 3.359350 2.072127 45 H 3.494270 3.840550 6.765633 2.719231 2.043495 46 H 4.204410 4.648735 5.471389 2.622364 5.176811 47 H 3.462214 4.386495 6.569985 3.940044 5.954572 48 H 4.608839 3.468013 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430797 0.000000 9 N 9.176387 11.265833 7.627323 0.000000 10 C 1.320824 1.357194 5.736154 9.952884 0.000000 11 C 2.201438 1.321502 5.663101 11.335845 2.085608 12 C 2.431695 3.599830 3.369527 10.035432 3.470162 13 C 3.293629 4.409104 2.965391 10.001755 4.286426 14 C 4.606402 5.891174 2.475585 10.044272 5.723955 15 C 5.734113 6.925397 3.169171 10.357323 6.776802 16 C 4.710966 6.426966 1.304380 8.888125 5.982040 17 C 6.029216 8.036137 2.305425 7.756020 7.344983 18 C 5.241765 7.365721 1.377540 6.858430 6.547682 19 C 8.243821 10.390886 6.482208 1.162479 9.105182 20 C 5.630252 7.867191 2.461140 5.389747 6.854091 21 C 6.547420 8.799031 3.730686 4.829851 7.727822 22 C 7.270568 9.521319 4.875021 3.508336 8.343749 23 C 7.190364 9.401652 5.085704 2.591206 8.170490 24 C 6.363475 8.533035 4.248316 3.508902 7.345111 25 C 5.530839 7.726993 2.867745 4.831009 6.645750 26 C 4.018066 4.363504 4.421554 11.335316 4.647514 27 C 4.390310 4.473173 5.177617 11.501025 4.770022 28 C 5.474337 5.047074 6.526876 12.814197 5.615338 29 C 6.166007 5.501312 7.202011 13.905230 6.287929 30 C 5.907620 5.408154 6.683547 13.778274 6.194960 31 C 4.902424 4.858702 5.358713 12.559588 5.424183 32 H 2.100209 2.150289 6.357004 9.658115 1.081901 33 H 3.230214 2.148926 6.155774 12.279148 3.145715 34 H 3.253736 5.037948 1.905806 8.155856 4.394675 35 H 5.082963 6.123448 3.320573 10.941009 6.138305 36 H 6.899149 8.925821 3.349426 7.712845 8.199215 37 H 6.919596 9.124975 4.072019 5.633692 8.124346 38 H 8.103914 10.335525 5.833612 3.490935 9.145862 39 H 6.619755 8.676868 4.888209 3.492330 7.480796 40 H 5.115377 7.205865 2.520776 5.645355 6.206895 41 H 4.181884 4.544963 4.920268 10.692402 4.576213 42 H 7.113262 6.226653 8.275347 14.906667 7.112542 43 H 6.704505 6.077643 7.445160 14.691759 6.963776 44 H 3.259602 3.955543 4.080058 10.965155 4.116279 45 H 2.520742 4.186081 2.760404 9.208929 3.749354 46 H 5.634846 6.959450 2.985553 9.629292 6.662826 47 H 6.634149 7.914831 3.468625 10.540050 7.738670 48 H 6.076896 6.932246 4.175802 11.318452 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206958 4.782684 4.811615 3.912248 4.669270 18 C 6.669425 4.379718 4.263871 3.667461 4.342953 19 C 10.374505 8.959075 8.918727 8.913584 9.256457 20 C 7.386167 5.359539 5.275984 4.929739 5.473937 21 C 8.379378 6.405333 6.522812 6.142206 6.763193 22 C 9.258855 7.483798 7.588395 7.339765 7.878744 23 C 9.256729 7.670924 7.619977 7.537286 7.927644 24 C 8.367856 6.824739 6.587830 6.593387 6.867902 25 C 7.390219 5.626454 5.332680 5.231829 5.558172 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724049 3.582629 2.532698 3.619725 3.661319 28 C 4.385390 4.722796 3.806959 4.766751 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420315 4.634201 31 C 3.660611 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585506 4.860578 5.904346 34 H 4.397162 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125456 5.740511 5.870900 4.948538 5.668866 37 H 8.625121 6.561792 6.816810 6.309118 7.040327 38 H 10.098522 8.346802 8.551247 8.271032 8.857023 39 H 8.615014 7.279933 6.928051 7.069138 7.210621 40 H 6.837146 5.136389 4.614042 4.607228 4.787254 41 H 4.018576 3.823988 2.724626 3.859937 3.813270 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996909 5.073693 4.697673 5.095518 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068711 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715883 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281016 6.755768 27 C 4.868256 7.229968 6.544739 10.512124 7.359889 28 C 6.122596 8.522756 7.897413 11.846389 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214644 7.958922 12.719562 9.088156 31 C 4.527891 6.852967 6.606898 11.479949 7.760431 32 H 6.768170 7.946685 7.060860 8.904250 7.157151 33 H 5.721261 7.616362 7.214058 11.287736 8.079081 34 H 2.423306 4.170787 3.155574 7.093348 3.768569 35 H 2.118879 4.261864 4.330361 9.796776 5.699573 36 H 3.489531 1.080632 2.215237 6.603771 2.939255 37 H 4.825934 2.737566 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674489 3.407301 40 H 3.779800 4.033574 2.685854 4.591071 2.151789 41 H 4.885020 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050815 9.622183 13.915196 10.609145 43 H 6.515044 8.776699 8.662094 13.614900 9.866101 44 H 3.376755 5.133183 5.001422 9.872517 6.121800 45 H 2.554183 3.920944 3.532039 8.118884 4.475623 46 H 2.763856 4.791720 4.182508 8.565522 5.078145 47 H 2.689340 4.480400 4.393033 9.430211 5.579035 48 H 3.434342 5.703699 5.399226 10.233801 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029961 9.070146 9.021932 7.912599 6.702601 27 C 8.693259 9.599846 9.351824 8.128882 7.044995 28 C 10.076019 10.982750 10.710327 9.465555 8.406266 29 C 10.839029 11.845409 11.699224 10.509106 9.368466 30 C 10.323043 11.429447 11.446179 10.350731 9.120977 31 C 8.969694 10.100008 10.178246 9.135221 7.873596 32 H 7.940279 8.389085 8.111472 7.339867 6.831490 33 H 9.098694 10.063283 10.119543 9.214577 8.156761 34 H 5.101005 5.995344 5.840103 4.722213 3.528051 35 H 6.800794 8.069978 8.397423 7.540837 6.166307 36 H 2.928292 4.248914 5.272147 5.287063 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244086 9.036019 8.656749 7.381739 6.399178 42 H 11.916317 12.911646 12.736544 11.525847 10.407207 43 H 11.054638 12.213243 12.312931 11.263331 10.000938 44 H 7.088610 8.245702 8.555078 7.776968 6.541121 45 H 5.419252 6.517936 6.812275 6.091306 4.901682 46 H 6.433234 7.420230 7.299538 6.144482 4.914636 47 H 6.774072 7.930425 8.086461 7.124108 5.812655 48 H 7.825989 8.928259 8.927680 7.816090 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600279 6.417942 7.181053 7.194801 33 H 3.148162 3.671653 4.080255 4.070600 3.593798 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335427 9.139965 10.509762 11.159157 10.518715 38 H 10.049560 10.624831 12.009948 12.843230 12.381160 39 H 8.134080 8.165253 9.447526 10.583538 10.567228 40 H 5.881364 6.107143 7.445949 8.457211 8.301739 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732498 5.438042 5.221053 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026043 4.972634 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850877 8.751905 8.539365 5.213389 5.205144 37 H 9.141940 8.403452 9.278345 5.631056 6.814879 38 H 11.035655 9.149333 10.906066 7.019979 8.938917 39 H 9.429227 7.386063 9.487694 5.010182 8.078586 40 H 7.113780 6.459495 7.565926 2.740071 5.624287 41 H 3.368894 5.262449 4.235594 3.170677 4.520368 42 H 3.389605 7.960967 4.837574 6.929719 6.060490 43 H 2.135754 7.984201 4.096516 6.552613 4.572660 44 H 2.806492 5.154002 2.676836 3.641806 2.556948 45 H 4.104421 4.599071 3.786382 2.555045 3.024813 46 H 4.246077 7.405855 6.245133 2.639474 3.062180 47 H 4.424374 8.587222 6.821988 3.870944 2.512267 48 H 3.062525 7.870425 5.725295 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305465 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763456 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801651 10.082772 7.316175 5.416188 42 H 11.087533 12.242285 13.914772 11.558758 9.475792 43 H 9.723456 11.167121 13.133731 11.532043 9.223431 44 H 6.023846 7.103644 9.055038 8.290357 6.096572 45 H 4.826084 5.525865 7.338625 6.660662 4.587164 46 H 5.803127 6.868282 8.444916 6.372299 4.036957 47 H 5.371106 6.958237 8.858597 7.544085 5.157603 48 H 6.700433 8.105737 9.917368 8.081573 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393204 6.056330 4.762126 4.404013 47 H 4.891514 6.870249 5.982051 4.903851 4.822664 48 H 3.550620 5.129056 4.541986 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593050659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000016 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 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1505. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000035 0.000000577 0.000000258 2 9 0.000000317 0.000001071 0.000000637 3 9 -0.000000310 0.000000472 -0.000000049 4 8 -0.000000063 -0.000000022 -0.000000059 5 7 0.000000478 -0.000000233 0.000000531 6 7 0.000000633 -0.000000490 0.000000150 7 7 0.000001145 -0.000000446 0.000000670 8 7 -0.000000105 0.000000016 -0.000000209 9 7 -0.000000434 -0.000002044 -0.000001108 10 6 0.000000865 -0.000000555 0.000000258 11 6 0.000000853 -0.000000172 0.000000536 12 6 0.000000432 0.000000235 0.000000390 13 6 -0.000000038 0.000000334 0.000000141 14 6 -0.000000186 0.000000626 0.000000122 15 6 -0.000000554 0.000000820 -0.000000078 16 6 -0.000000183 0.000000396 0.000000078 17 6 -0.000000138 0.000000157 0.000000025 18 6 -0.000000182 -0.000000066 -0.000000164 19 6 -0.000000468 -0.000001673 -0.000001018 20 6 -0.000000193 -0.000000555 -0.000000370 21 6 -0.000000119 -0.000000727 -0.000000289 22 6 -0.000000151 -0.000001140 -0.000000534 23 6 -0.000000270 -0.000001352 -0.000000733 24 6 -0.000000405 -0.000001139 -0.000000693 25 6 -0.000000384 -0.000000718 -0.000000606 26 6 0.000000001 0.000000561 0.000000244 27 6 -0.000000146 0.000000414 0.000000061 28 6 -0.000000193 0.000000663 0.000000099 29 6 -0.000000027 0.000000964 0.000000381 30 6 0.000000140 0.000001123 0.000000543 31 6 0.000000152 0.000000928 0.000000451 32 1 0.000000859 -0.000001040 0.000000232 33 1 0.000000784 0.000000259 0.000000642 34 1 -0.000000113 -0.000000150 -0.000000151 35 1 -0.000000009 0.000000863 0.000000339 36 1 -0.000000029 0.000000144 0.000000009 37 1 0.000000053 -0.000000591 -0.000000189 38 1 -0.000000079 -0.000001260 -0.000000539 39 1 -0.000000582 -0.000001273 -0.000000935 40 1 -0.000000464 -0.000000581 -0.000000579 41 1 -0.000000245 0.000000128 -0.000000123 42 1 -0.000000054 0.000001138 0.000000410 43 1 0.000000253 0.000001401 0.000000722 44 1 0.000000577 0.000000432 0.000000614 45 1 0.000000470 0.000000007 0.000000325 46 1 -0.000000675 0.000000527 -0.000000285 47 1 -0.000000672 0.000000989 -0.000000112 48 1 -0.000000573 0.000000981 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000597 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 0.000000037 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= 3.64D-12 DEPred=-1.02D-11 R=-3.57D-01 Trust test=-3.57D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.24241000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 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 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.831425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976626 6.695423 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387067 9.360033 -0.035992 4 8 0 1.081030 8.426380 4.479689 5 7 0 1.111807 11.204128 5.090490 6 7 0 2.122534 10.931639 5.940638 7 7 0 2.691124 12.623237 4.552738 8 7 0 -0.489729 7.380869 6.490461 9 7 0 3.765544 4.212368 11.970361 10 6 0 3.042683 11.807411 5.578803 11 6 0 1.467815 12.209640 4.271989 12 6 0 -0.110348 10.433938 5.116216 13 6 0 -0.055251 9.193685 4.184281 14 6 0 -1.352908 8.342869 4.379062 15 6 0 -1.366169 7.118969 3.456170 16 6 0 -1.476042 7.894213 5.808498 17 6 0 -2.183968 7.277351 8.050533 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980432 4.692430 11.260084 20 6 0 0.122871 6.437171 8.679379 21 6 0 -0.115397 6.360250 10.059250 22 6 0 0.815455 5.786607 10.908682 23 6 0 2.015178 5.282123 10.387267 24 6 0 2.268703 5.360176 9.011578 25 6 0 1.328064 5.933183 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289381 1.978348 28 6 0 1.299983 9.719843 0.665840 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782283 10.869044 0.796881 31 6 0 -0.894952 10.438600 2.108466 32 1 0 4.000110 11.862374 6.079625 33 1 0 0.813086 12.606163 3.508438 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733963 7.069998 8.957327 37 1 0 -1.029296 6.766902 10.479609 38 1 0 0.623725 5.734070 11.974925 39 1 0 3.197095 4.969564 8.608830 40 1 0 1.518925 5.987309 7.104941 41 1 0 1.958320 8.675347 2.423473 42 1 0 0.459784 10.823362 -0.974726 43 1 0 -1.569054 11.481936 0.371088 44 1 0 -0.941546 11.084414 4.839243 45 1 0 -0.251311 10.109644 6.148735 46 1 0 -0.485297 6.498883 3.638158 47 1 0 -2.260645 6.517206 3.635760 48 1 0 -1.365695 7.427317 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595337 2.844277 0.000000 6 N 5.931243 5.179520 6.185469 3.081464 1.348543 7 N 7.626801 5.319526 5.638918 4.495703 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375174 9 N 9.342805 12.683416 13.135874 9.004148 10.161676 10 C 7.211652 5.837834 6.159986 4.060481 2.081029 11 C 6.590659 4.012438 5.246331 3.808647 1.344522 12 C 4.083922 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712543 3.806203 5.595029 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919761 18 C 2.540639 6.346787 8.770155 4.068364 5.337646 19 C 8.183165 11.567597 12.236827 7.970186 9.162852 20 C 3.979676 7.629916 9.467176 4.744725 6.048306 21 C 4.695247 8.721914 10.824738 6.068923 7.046826 22 C 6.069245 9.946394 11.620036 6.954917 7.955420 23 C 6.759229 10.210638 11.198750 6.757104 7.996378 24 C 6.292592 9.301323 9.892997 5.599124 7.131978 25 C 4.977816 7.982388 8.956416 4.461152 6.108876 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602187 1.352672 4.066159 3.684594 3.674995 32 H 7.998996 6.912951 6.801793 4.784023 3.123134 33 H 6.771971 3.404832 5.057446 4.299501 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734627 11.356660 6.573156 7.301774 38 H 6.765907 10.809679 12.669614 7.977231 8.806543 39 H 7.118196 9.739910 9.729611 5.785941 7.456335 40 H 4.922004 7.361009 7.944927 3.610092 5.607046 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146814 2.310692 6.149883 3.359350 2.072128 45 H 3.494279 3.840548 6.765634 2.719232 2.043495 46 H 4.204404 4.648733 5.471383 2.622365 5.176809 47 H 3.462203 4.386495 6.569981 3.940045 5.954571 48 H 4.608833 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430786 0.000000 9 N 9.176364 11.265799 7.627323 0.000000 10 C 1.320824 1.357194 5.736142 9.952850 0.000000 11 C 2.201438 1.321502 5.663093 11.335822 2.085608 12 C 2.431695 3.599831 3.369526 10.035427 3.470162 13 C 3.293633 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169174 10.357330 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029215 8.036143 2.305425 7.756022 7.344983 18 C 5.241758 7.365717 1.377540 6.858431 6.547674 19 C 8.243799 10.390856 6.482208 1.162479 9.105151 20 C 5.630240 7.867179 2.461140 5.389748 6.854076 21 C 6.547435 8.799048 3.730689 4.829850 7.727835 22 C 7.270576 9.521327 4.875023 3.508335 8.343754 23 C 7.190346 9.401627 5.085705 2.591206 8.170463 24 C 6.363430 8.532980 4.248315 3.508903 7.345054 25 C 5.530794 7.726942 2.867742 4.831009 6.645697 26 C 4.018076 4.363503 4.421552 11.335312 4.647521 27 C 4.390324 4.473169 5.177615 11.501020 4.770031 28 C 5.474352 5.047073 6.526874 12.814191 5.615350 29 C 6.166021 5.501317 7.202010 13.905225 6.287942 30 C 5.907631 5.408162 6.683547 13.778270 6.194972 31 C 4.902433 4.858708 5.358713 12.559585 5.424192 32 H 2.100209 2.150289 6.356990 9.658074 1.081901 33 H 3.230214 2.148926 6.155769 12.279127 3.145715 34 H 3.253733 5.037934 1.905804 8.155852 4.394666 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899148 8.925830 3.349426 7.712848 8.199217 37 H 6.919633 9.125020 4.072025 5.633691 8.124386 38 H 8.103936 10.335551 5.833616 3.490935 9.145885 39 H 6.619689 8.676786 4.888206 3.492330 7.480713 40 H 5.115305 7.205785 2.520771 5.645355 6.206813 41 H 4.181898 4.544954 4.920265 10.692396 4.576219 42 H 7.113277 6.226659 8.275345 14.906662 7.112557 43 H 6.704515 6.077654 7.445160 14.691756 6.963789 44 H 3.259600 3.955547 4.080061 10.965152 4.116279 45 H 2.520738 4.186082 2.760404 9.208926 3.749351 46 H 5.634849 6.959441 2.985558 9.629300 6.662824 47 H 6.634150 7.914827 3.468628 10.540058 7.738668 48 H 6.076902 6.932243 4.175805 11.318459 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669425 4.379723 4.263872 3.667462 4.342953 19 C 10.374484 8.959071 8.918724 8.913584 9.256463 20 C 7.386160 5.359541 5.275984 4.929740 5.473939 21 C 8.379398 6.405353 6.522824 6.142210 6.763191 22 C 9.258867 7.483813 7.588404 7.339769 7.878744 23 C 9.256712 7.670922 7.619975 7.537287 7.927649 24 C 8.367812 6.824719 6.587818 6.593385 6.867912 25 C 7.390177 5.626432 5.332666 5.231826 5.558182 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619725 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420316 4.634198 31 C 3.660613 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860575 5.904336 34 H 4.397149 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870904 4.948537 5.668861 37 H 8.625167 6.561830 6.816831 6.309126 7.040322 38 H 10.098550 8.346827 8.551261 8.271036 8.857021 39 H 8.614946 7.279899 6.928029 7.069134 7.210634 40 H 6.837078 5.136348 4.614014 4.607223 4.787270 41 H 4.018561 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281012 6.755767 27 C 4.868255 7.229968 6.544738 10.512119 7.359887 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719559 9.088156 31 C 4.527892 6.852971 6.606900 11.479947 7.760432 32 H 6.768165 7.946681 7.060849 8.904212 7.157132 33 H 5.721264 7.616377 7.214061 11.287718 8.079078 34 H 2.423306 4.170788 3.155573 7.093345 3.768568 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609144 43 H 6.515046 8.776703 8.662096 13.614897 9.866102 44 H 3.376762 5.133198 5.001431 9.872515 6.121805 45 H 2.554185 3.920954 3.532044 8.118882 4.475626 46 H 2.763856 4.791717 4.182509 8.565530 5.078149 47 H 2.689339 4.480393 4.393032 9.430218 5.579037 48 H 3.434342 5.703696 5.399227 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070154 9.021930 7.912586 6.702588 27 C 8.693268 9.599852 9.351820 8.128868 7.044980 28 C 10.076027 10.982756 10.710323 9.465541 8.406252 29 C 10.839038 11.845416 11.699221 10.509093 9.368453 30 C 10.323053 11.429455 11.446177 10.350719 9.120965 31 C 8.969705 10.100017 10.178244 9.135210 7.873584 32 H 7.940289 8.389086 8.111439 7.339802 6.831430 33 H 9.098717 10.063298 10.119530 9.214538 8.156724 34 H 5.101014 5.995351 5.840101 4.722200 3.528035 35 H 6.800797 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244093 9.036024 8.656745 7.381723 6.399161 42 H 11.916326 12.911653 12.736540 11.525834 10.407194 43 H 11.054649 12.213252 12.312930 11.263320 10.000927 44 H 7.088633 8.245720 8.555078 7.776951 6.541104 45 H 5.419276 6.517954 6.812274 6.091287 4.901661 46 H 6.433232 7.420230 7.299545 6.144495 4.914649 47 H 6.774065 7.930420 8.086467 7.124123 5.812671 48 H 7.825989 8.928259 8.927685 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600292 6.417959 7.181071 7.194816 33 H 3.148147 3.671628 4.080230 4.070583 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294817 8.306223 9.593913 10.024531 9.210574 37 H 8.335447 9.139983 10.509780 11.159176 10.518735 38 H 10.049573 10.624843 12.009959 12.843242 12.381174 39 H 8.134058 8.165229 9.447502 10.583516 10.567207 40 H 5.881338 6.107116 7.445924 8.457187 8.301717 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662842 3.187461 3.923779 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026035 4.972620 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850881 8.751902 8.539384 5.213390 5.205143 37 H 9.141961 8.403489 9.278393 5.631073 6.814887 38 H 11.035669 9.149352 10.906096 7.019990 8.938922 39 H 9.429207 7.385969 9.487632 5.010161 8.078581 40 H 7.113758 6.459407 7.565863 2.740038 5.624281 41 H 3.368894 5.262461 4.235567 3.170676 4.520368 42 H 3.389605 7.960987 4.837557 6.929719 6.060491 43 H 2.135754 7.984217 4.096515 6.552614 4.572663 44 H 2.806491 5.154002 2.676844 3.641807 2.556951 45 H 4.104420 4.599068 3.786387 2.555047 3.024809 46 H 4.246074 7.405854 6.245118 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870947 2.512267 48 H 3.062522 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299950 4.958050 2.472599 0.000000 41 H 8.202799 8.801667 10.082782 7.316150 5.416158 42 H 11.087535 12.242304 13.914784 11.558736 9.475769 43 H 9.723461 11.167143 13.133745 11.532023 9.223411 44 H 6.023862 7.103685 9.055066 8.290327 6.096538 45 H 4.826095 5.525907 7.338652 6.660630 4.587124 46 H 5.803123 6.868277 8.444913 6.372317 4.036979 47 H 5.371097 6.958221 8.858587 7.544108 5.157631 48 H 6.700428 8.105734 9.917367 8.081584 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762127 4.404014 47 H 4.891511 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595680402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000015 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2790 367. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000028 0.000000618 0.000000194 2 9 0.000000306 0.000001064 0.000000652 3 9 -0.000000344 0.000000500 -0.000000044 4 8 -0.000000155 -0.000000002 -0.000000130 5 7 0.000000718 -0.000000031 0.000000257 6 7 0.000000735 -0.000000618 0.000000434 7 7 0.000000717 -0.000000474 0.000000437 8 7 -0.000000221 0.000000030 -0.000000113 9 7 -0.000000406 -0.000002074 -0.000001079 10 6 0.000000822 -0.000000759 0.000000332 11 6 0.000000834 0.000000101 0.000000562 12 6 0.000000418 0.000000097 0.000000387 13 6 0.000000110 0.000000306 0.000000173 14 6 -0.000000117 0.000000618 0.000000158 15 6 -0.000000546 0.000000764 -0.000000098 16 6 -0.000000109 0.000000404 0.000000010 17 6 -0.000000030 0.000000180 -0.000000006 18 6 -0.000000159 -0.000000184 -0.000000060 19 6 -0.000000581 -0.000001606 -0.000001122 20 6 -0.000000212 -0.000000513 -0.000000344 21 6 -0.000000074 -0.000000723 -0.000000357 22 6 -0.000000006 -0.000001148 -0.000000604 23 6 -0.000000301 -0.000001341 -0.000000686 24 6 -0.000000501 -0.000001145 -0.000000662 25 6 -0.000000334 -0.000000789 -0.000000536 26 6 0.000000029 0.000000570 0.000000216 27 6 -0.000000140 0.000000425 0.000000043 28 6 -0.000000143 0.000000599 0.000000152 29 6 -0.000000029 0.000000998 0.000000343 30 6 0.000000136 0.000001131 0.000000513 31 6 0.000000154 0.000000908 0.000000490 32 1 0.000000913 -0.000001035 0.000000263 33 1 0.000000867 0.000000206 0.000000750 34 1 -0.000000187 -0.000000086 -0.000000149 35 1 -0.000000016 0.000000890 0.000000323 36 1 -0.000000008 0.000000124 0.000000059 37 1 0.000000041 -0.000000532 -0.000000187 38 1 -0.000000062 -0.000001230 -0.000000555 39 1 -0.000000619 -0.000001304 -0.000000929 40 1 -0.000000499 -0.000000615 -0.000000594 41 1 -0.000000268 0.000000162 -0.000000137 42 1 -0.000000047 0.000001138 0.000000404 43 1 0.000000237 0.000001403 0.000000726 44 1 0.000000588 0.000000437 0.000000561 45 1 0.000000463 0.000000033 0.000000381 46 1 -0.000000690 0.000000543 -0.000000291 47 1 -0.000000685 0.000000979 -0.000000113 48 1 -0.000000570 0.000000982 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000599 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 0.000000048 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= 3.64D-12 DEPred=-8.83D-12 R=-4.12D-01 Trust test=-4.12D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.73631521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 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2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 0.00000 0.00000 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-0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.027378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976634 6.695423 2 9 0 -1.994690 10.815152 2.800200 3 9 0 2.387082 9.360053 -0.035985 4 8 0 1.081036 8.426380 4.479691 5 7 0 1.111796 11.204135 5.090490 6 7 0 2.122535 10.931645 5.940622 7 7 0 2.691087 12.623273 4.552743 8 7 0 -0.489726 7.380859 6.490457 9 7 0 3.765531 4.212342 11.970360 10 6 0 3.042669 11.807435 5.578791 11 6 0 1.467781 12.209666 4.272002 12 6 0 -0.110351 10.433932 5.116218 13 6 0 -0.055246 9.193681 4.184281 14 6 0 -1.352901 8.342860 4.379058 15 6 0 -1.366154 7.118959 3.456168 16 6 0 -1.476037 7.894206 5.808494 17 6 0 -2.183961 7.277361 8.050534 18 6 0 -0.864694 7.031786 7.769192 19 6 0 2.980421 4.692410 11.260083 20 6 0 0.122872 6.437168 8.679379 21 6 0 -0.115372 6.360301 10.059257 22 6 0 0.815477 5.786652 10.908689 23 6 0 2.015171 5.282110 10.387267 24 6 0 2.268673 5.360110 9.011570 25 6 0 1.328038 5.933123 8.170862 26 6 0 0.069025 9.646631 2.734900 27 6 0 1.185427 9.289389 1.978351 28 6 0 1.299994 9.719855 0.665845 29 6 0 0.336212 10.505672 0.054438 30 6 0 -0.782280 10.869042 0.796883 31 6 0 -0.894949 10.438595 2.108466 32 1 0 4.000102 11.862402 6.079602 33 1 0 0.813037 12.606194 3.508465 34 1 0 0.897913 7.979763 5.329480 35 1 0 -2.211505 8.977333 4.142489 36 1 0 -2.733955 7.070013 8.957331 37 1 0 -1.029247 6.767001 10.479619 38 1 0 0.623767 5.734158 11.974937 39 1 0 3.197044 4.969451 8.608817 40 1 0 1.518879 5.987209 7.104927 41 1 0 1.958332 8.675359 2.423477 42 1 0 0.459794 10.823371 -0.974721 43 1 0 -1.569053 11.481931 0.371089 44 1 0 -0.941555 11.084400 4.839247 45 1 0 -0.251310 10.109635 6.148737 46 1 0 -0.485280 6.498876 3.638160 47 1 0 -2.260628 6.517192 3.635754 48 1 0 -1.365675 7.427306 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916346 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441383 3.879045 5.595332 2.844284 0.000000 6 N 5.931239 5.179514 6.185444 3.081460 1.348543 7 N 7.626785 5.319513 5.638923 4.495723 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375182 9 N 9.342804 12.683418 13.135881 9.004152 10.161698 10 C 7.211644 5.837823 6.159966 4.060488 2.081029 11 C 6.590638 4.012427 5.246347 3.808669 1.344522 12 C 4.083906 3.009983 5.825426 2.419677 1.444825 13 C 4.031217 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002818 5.874926 2.437447 3.842884 15 C 3.712553 3.806205 5.595034 2.957310 5.049743 16 C 1.734623 4.225016 7.157537 2.930452 4.262398 17 C 1.713046 6.333862 9.519656 4.973065 5.919750 18 C 2.540638 6.346782 8.770158 4.068363 5.337646 19 C 8.183164 11.567598 12.236833 7.970189 9.162871 20 C 3.979676 7.629913 9.467179 4.744726 6.048312 21 C 4.695249 8.721895 10.824726 6.068907 7.046795 22 C 6.069246 9.946379 11.620026 6.954904 7.955398 23 C 6.759227 10.210638 11.198755 6.757107 7.996394 24 C 6.292590 9.301337 9.893019 5.599145 7.132031 25 C 4.977813 7.982403 8.956437 4.461176 6.108930 26 C 5.260876 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654734 28 C 7.588176 4.075548 1.343050 4.033168 4.670760 29 C 7.835389 3.614981 2.350891 4.945814 5.143073 30 C 6.922487 2.342247 3.607710 4.796000 4.704771 31 C 5.602179 1.352672 4.066159 3.684594 3.674989 32 H 7.998994 6.912940 6.801763 4.784027 3.123134 33 H 6.771942 3.404820 5.057487 4.299529 2.134907 34 H 4.096820 4.775337 5.736814 0.977314 3.240284 35 H 2.843563 2.286117 6.225201 3.355306 4.111166 36 H 2.447720 7.244505 10.599483 6.036816 6.843481 37 H 4.419107 8.734592 11.356635 6.573125 7.301708 38 H 6.765909 10.809655 12.669596 7.977210 8.806500 39 H 7.118193 9.739936 9.729647 5.785977 7.456418 40 H 4.921998 7.361038 7.944966 3.610142 5.607138 41 H 6.555294 4.510767 2.588742 2.249367 3.771510 42 H 8.869087 4.502731 2.595567 5.990168 6.112027 43 H 7.364207 2.554670 4.507669 5.765411 5.434783 44 H 4.146788 2.310692 6.149885 3.359350 2.072127 45 H 3.494264 3.840551 6.765632 2.719230 2.043496 46 H 4.204413 4.648735 5.471393 2.622363 5.176812 47 H 3.462219 4.386494 6.569987 3.940043 5.954572 48 H 4.608842 3.468014 4.877593 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442331 6.430802 0.000000 9 N 9.176395 11.265844 7.627322 0.000000 10 C 1.320824 1.357194 5.736159 9.952895 0.000000 11 C 2.201439 1.321502 5.663104 11.335853 2.085608 12 C 2.431695 3.599830 3.369527 10.035433 3.470162 13 C 3.293627 4.409106 2.965391 10.001755 4.286426 14 C 4.606402 5.891175 2.475585 10.044271 5.723956 15 C 5.734112 6.925399 3.169169 10.357320 6.776803 16 C 4.710967 6.426967 1.304380 8.888124 5.982042 17 C 6.029215 8.036133 2.305425 7.756019 7.344982 18 C 5.241766 7.365722 1.377540 6.858430 6.547685 19 C 8.243828 10.390896 6.482207 1.162479 9.105193 20 C 5.630255 7.867195 2.461140 5.389746 6.854096 21 C 6.547410 8.799019 3.730685 4.829850 7.727811 22 C 7.270560 9.521310 4.875020 3.508335 8.343741 23 C 7.190371 9.401660 5.085704 2.591206 8.170500 24 C 6.363497 8.533060 4.248317 3.508902 7.345138 25 C 5.530861 7.727018 2.867746 4.831008 6.645776 26 C 4.018062 4.363504 4.421554 11.335316 4.647510 27 C 4.390303 4.473175 5.177617 11.501025 4.770018 28 C 5.474330 5.047074 6.526876 12.814197 5.615332 29 C 6.166000 5.501310 7.202011 13.905230 6.287922 30 C 5.907615 5.408150 6.683547 13.778274 6.194954 31 C 4.902420 4.858700 5.358713 12.559588 5.424179 32 H 2.100209 2.150289 6.357010 9.658130 1.081901 33 H 3.230214 2.148926 6.155777 12.279155 3.145715 34 H 3.253737 5.037954 1.905806 8.155855 4.394680 35 H 5.082964 6.123447 3.320573 10.941008 6.138305 36 H 6.899147 8.925816 3.349426 7.712843 8.199213 37 H 6.919573 9.124948 4.072016 5.633692 8.124321 38 H 8.103897 10.335507 5.833611 3.490935 9.145845 39 H 6.619788 8.676908 4.888211 3.492329 7.480836 40 H 5.115414 7.205905 2.520779 5.645355 6.206937 41 H 4.181877 4.544967 4.920269 10.692402 4.576209 42 H 7.113255 6.226651 8.275347 14.906667 7.112534 43 H 6.704501 6.077638 7.445160 14.691759 6.963770 44 H 3.259603 3.955542 4.080057 10.965155 4.116279 45 H 2.520744 4.186081 2.760405 9.208929 3.749355 46 H 5.634845 6.959455 2.985551 9.629288 6.662827 47 H 6.634149 7.914833 3.468623 10.540047 7.738670 48 H 6.076894 6.932248 4.175800 11.318449 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379862 1.552341 0.000000 14 C 4.787472 2.541636 1.563887 0.000000 15 C 5.883202 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965561 2.518997 1.503243 2.479218 17 C 7.206952 4.782679 4.811613 3.912248 4.669273 18 C 6.669424 4.379716 4.263870 3.667461 4.342953 19 C 10.374512 8.959075 8.918727 8.913583 9.256454 20 C 7.386169 5.359537 5.275983 4.929739 5.473936 21 C 8.379365 6.405320 6.522806 6.142204 6.763195 22 C 9.258845 7.483788 7.588390 7.339764 7.878745 23 C 9.256735 7.670924 7.619977 7.537285 7.927642 24 C 8.367876 6.824749 6.587836 6.593387 6.867897 25 C 7.390239 5.626464 5.332686 5.231830 5.558167 26 C 3.299750 2.514497 1.523586 2.534748 2.994844 27 C 3.724053 3.582628 2.532698 3.619726 3.661320 28 C 4.385394 4.722796 3.806958 4.766752 4.653913 29 C 4.687417 5.081946 4.350881 5.121835 5.093097 30 C 4.351608 4.392888 3.848361 4.420315 4.634202 31 C 3.660610 3.108406 2.562015 3.123686 3.613629 32 H 3.130601 4.456956 5.211541 6.628247 7.627539 33 H 1.081162 2.855912 3.585510 4.860580 5.904350 34 H 4.397168 2.661771 1.921872 2.470082 3.062071 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125449 5.740505 5.870898 4.948538 5.668869 37 H 8.625095 6.561770 6.816798 6.309115 7.040331 38 H 10.098504 8.346787 8.551239 8.271029 8.857025 39 H 8.615046 7.279950 6.928061 7.069140 7.210614 40 H 6.837181 5.136410 4.614056 4.607230 4.787245 41 H 4.018583 3.823988 2.724626 3.859937 3.813271 42 H 5.519597 6.129948 5.434746 6.172662 6.057188 43 H 4.996906 5.073693 4.697673 5.095518 5.347373 44 H 2.718987 1.091202 2.188457 2.810164 4.221127 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068716 4.220177 2.783012 2.168403 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862984 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695955 0.000000 20 C 3.594642 2.534335 1.468774 4.227268 0.000000 21 C 4.719455 3.025727 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798541 24 C 5.541136 4.942205 3.762445 2.451167 2.423812 25 C 4.158061 3.762392 2.485251 3.716587 1.401812 26 C 3.860724 6.240622 5.749204 10.281016 6.755767 27 C 4.868256 7.229968 6.544739 10.512124 7.359889 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983920 8.545612 12.897764 9.538755 30 C 5.869174 8.214642 7.958921 12.719562 9.088155 31 C 4.527890 6.852965 6.606897 11.479949 7.760431 32 H 6.768173 7.946685 7.060864 8.904264 7.157158 33 H 5.721260 7.616354 7.214056 11.287741 8.079082 34 H 2.423306 4.170786 3.155573 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825932 2.737569 2.728297 4.581538 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183339 5.881611 4.632052 2.674488 3.407301 40 H 3.779802 4.033571 2.685854 4.591070 2.151789 41 H 4.885021 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050814 9.622183 13.915196 10.609145 43 H 6.515044 8.776697 8.662092 13.614900 9.866100 44 H 3.376751 5.133176 5.001417 9.872516 6.121797 45 H 2.554182 3.920938 3.532035 8.118883 4.475620 46 H 2.763856 4.791723 4.182508 8.565518 5.078144 47 H 2.689341 4.480404 4.393034 9.430208 5.579035 48 H 3.434342 5.703702 5.399226 10.233798 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029955 9.070141 9.021932 7.912604 6.702607 27 C 8.693254 9.599841 9.351824 8.128888 7.045002 28 C 10.076014 10.982745 10.710327 9.465561 8.406272 29 C 10.839023 11.845404 11.699224 10.509112 9.368472 30 C 10.323037 11.429441 11.446179 10.350736 9.120982 31 C 8.969688 10.100002 10.178246 9.135227 7.873602 32 H 7.940270 8.389079 8.111484 7.339897 6.831518 33 H 9.098681 10.063273 10.119548 9.214596 8.156779 34 H 5.100999 5.995340 5.840103 4.722219 3.528058 35 H 6.800792 8.069976 8.397423 7.540838 6.166309 36 H 2.928295 4.248916 5.272146 5.287060 4.290786 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244081 9.036014 8.656750 7.381745 6.399185 42 H 11.916311 12.911641 12.736544 11.525853 10.407212 43 H 11.054631 12.213238 12.312931 11.263336 10.000943 44 H 7.088596 8.245691 8.555077 7.776976 6.541130 45 H 5.419239 6.517925 6.812274 6.091315 4.901692 46 H 6.433235 7.420230 7.299535 6.144476 4.914630 47 H 6.774078 7.930428 8.086459 7.124101 5.812648 48 H 7.825990 8.928259 8.927678 7.816086 6.534618 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616942 5.600272 6.417933 7.181044 7.194794 33 H 3.148169 3.671664 4.080266 4.070608 3.593801 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100528 36 H 7.294814 8.306223 9.593912 10.024529 9.210569 37 H 8.335416 9.139955 10.509752 11.159146 10.518704 38 H 10.049551 10.624823 12.009939 12.843221 12.381152 39 H 8.134090 8.165264 9.447537 10.583548 10.567237 40 H 5.881377 6.107157 7.445962 8.457222 8.301750 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991346 4.929890 4.986181 4.051229 45 H 3.459953 4.486551 5.711443 6.135349 5.431480 46 H 3.321369 3.651464 4.732501 5.438044 5.221055 47 H 4.004023 4.723065 5.635196 5.956288 5.402157 48 H 2.662845 3.187463 3.923783 4.232163 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462095 0.000000 33 H 3.094462 4.161893 0.000000 34 H 4.431156 5.026046 4.972641 0.000000 35 H 2.829463 7.117590 4.766390 3.474561 0.000000 36 H 7.850875 8.751905 8.539355 5.213388 5.205144 37 H 9.141928 8.403429 9.278318 5.631046 6.814875 38 H 11.035646 9.149317 10.906047 7.019972 8.938915 39 H 9.429237 7.386109 9.487725 5.010192 8.078589 40 H 7.113792 6.459539 7.565958 2.740088 5.624291 41 H 3.368894 5.262443 4.235606 3.170677 4.520368 42 H 3.389605 7.960957 4.837581 6.929719 6.060490 43 H 2.135754 7.984194 4.096516 6.552613 4.572660 44 H 2.806493 5.154002 2.676832 3.641806 2.556947 45 H 4.104422 4.599072 3.786380 2.555045 3.024815 46 H 4.246078 7.405855 6.245140 2.639472 3.062180 47 H 4.424374 8.587223 6.821990 3.870944 2.512267 48 H 3.062526 7.870423 5.725301 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707946 2.456664 0.000000 39 H 6.301633 4.959095 4.305496 0.000000 40 H 4.763451 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801641 10.082764 7.316187 5.416202 42 H 11.087533 12.242275 13.914763 11.558768 9.475803 43 H 9.723454 11.167110 13.133722 11.532052 9.223441 44 H 6.023838 7.103621 9.055022 8.290372 6.096590 45 H 4.826078 5.525842 7.338608 6.660678 4.587185 46 H 5.803130 6.868286 8.444918 6.372290 4.036946 47 H 5.371111 6.958247 8.858604 7.544073 5.157589 48 H 6.700436 8.105739 9.917369 8.081567 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986162 4.529483 0.000000 45 H 4.562590 7.194355 6.082833 1.772392 0.000000 46 H 3.490526 6.393207 6.056332 4.762125 4.404012 47 H 4.891515 6.870251 5.982051 4.903849 4.822665 48 H 3.550621 5.129058 4.541988 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592817503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000026 0.000009 -0.000015 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 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2814 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1615 1397. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000017 0.000000588 0.000000253 2 9 0.000000340 0.000001065 0.000000625 3 9 -0.000000295 0.000000462 -0.000000056 4 8 -0.000000077 -0.000000014 -0.000000017 5 7 0.000000570 -0.000000202 0.000000614 6 7 0.000000530 -0.000000471 0.000000044 7 7 0.000001202 -0.000000355 0.000000611 8 7 -0.000000096 -0.000000001 -0.000000134 9 7 -0.000000440 -0.000002042 -0.000001113 10 6 0.000000847 -0.000000624 0.000000340 11 6 0.000000744 -0.000000304 0.000000522 12 6 0.000000483 0.000000287 0.000000393 13 6 -0.000000044 0.000000352 0.000000141 14 6 -0.000000191 0.000000608 0.000000100 15 6 -0.000000559 0.000000828 -0.000000086 16 6 -0.000000212 0.000000390 0.000000143 17 6 -0.000000091 0.000000143 0.000000029 18 6 -0.000000145 -0.000000045 -0.000000270 19 6 -0.000000355 -0.000001736 -0.000000916 20 6 -0.000000211 -0.000000546 -0.000000411 21 6 -0.000000121 -0.000000725 -0.000000274 22 6 -0.000000260 -0.000001095 -0.000000496 23 6 -0.000000279 -0.000001343 -0.000000767 24 6 -0.000000393 -0.000001124 -0.000000786 25 6 -0.000000405 -0.000000705 -0.000000624 26 6 0.000000001 0.000000551 0.000000242 27 6 -0.000000154 0.000000411 0.000000078 28 6 -0.000000200 0.000000674 0.000000083 29 6 -0.000000032 0.000000959 0.000000382 30 6 0.000000126 0.000001123 0.000000573 31 6 0.000000144 0.000000939 0.000000440 32 1 0.000000895 -0.000001030 0.000000247 33 1 0.000000800 0.000000271 0.000000640 34 1 -0.000000103 -0.000000152 -0.000000173 35 1 -0.000000009 0.000000860 0.000000340 36 1 -0.000000052 0.000000146 0.000000011 37 1 0.000000050 -0.000000610 -0.000000191 38 1 -0.000000085 -0.000001272 -0.000000531 39 1 -0.000000568 -0.000001266 -0.000000938 40 1 -0.000000454 -0.000000574 -0.000000556 41 1 -0.000000249 0.000000124 -0.000000122 42 1 -0.000000055 0.000001141 0.000000405 43 1 0.000000259 0.000001400 0.000000717 44 1 0.000000578 0.000000419 0.000000637 45 1 0.000000470 0.000000006 0.000000292 46 1 -0.000000675 0.000000527 -0.000000283 47 1 -0.000000671 0.000000986 -0.000000113 48 1 -0.000000574 0.000000976 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000051 Search for a local minimum. Step number 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= -3.09D-11 DEPred=-2.03D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-5.38476946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00244 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D12 -3.10851 0.00000 0.00000 0.00000 0.00000 -3.10851 D13 0.04391 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56071 -0.00000 0.00000 -0.00002 -0.00002 -1.56073 D15 2.57690 -0.00000 0.00000 -0.00002 -0.00002 2.57689 D16 0.53678 -0.00000 0.00000 -0.00002 -0.00002 0.53676 D17 1.54089 -0.00000 0.00000 -0.00002 -0.00002 1.54087 D18 -0.60468 -0.00000 0.00000 -0.00002 -0.00002 -0.60470 D19 -2.64480 -0.00000 0.00000 -0.00002 -0.00002 -2.64483 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13490 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 0.00255 0.00000 0.00000 0.00000 0.00000 0.00255 D25 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D26 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01364 0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14147 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.302777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976626 6.695423 2 9 0 -1.994689 10.815165 2.800201 3 9 0 2.387066 9.360032 -0.035993 4 8 0 1.081029 8.426380 4.479689 5 7 0 1.111808 11.204128 5.090491 6 7 0 2.122533 10.931639 5.940640 7 7 0 2.691127 12.623234 4.552738 8 7 0 -0.489729 7.380870 6.490461 9 7 0 3.765546 4.212370 11.970361 10 6 0 3.042684 11.807409 5.578806 11 6 0 1.467818 12.209637 4.271988 12 6 0 -0.110348 10.433939 5.116215 13 6 0 -0.055251 9.193685 4.184281 14 6 0 -1.352908 8.342870 4.379062 15 6 0 -1.366170 7.118970 3.456170 16 6 0 -1.476042 7.894213 5.808498 17 6 0 -2.183968 7.277350 8.050532 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980433 4.692432 11.260083 20 6 0 0.122871 6.437171 8.679379 21 6 0 -0.115399 6.360247 10.059250 22 6 0 0.815454 5.786604 10.908681 23 6 0 2.015178 5.282124 10.387267 24 6 0 2.268705 5.360181 9.011579 25 6 0 1.328066 5.933187 8.170870 26 6 0 0.069018 9.646631 2.734898 27 6 0 1.185416 9.289380 1.978348 28 6 0 1.299982 9.719843 0.665839 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782284 10.869044 0.796881 31 6 0 -0.894952 10.438600 2.108465 32 1 0 4.000110 11.862372 6.079628 33 1 0 0.813090 12.606161 3.508435 34 1 0 0.897907 7.979766 5.329480 35 1 0 -2.211511 8.977347 4.142497 36 1 0 -2.733964 7.069997 8.957326 37 1 0 -1.029298 6.766896 10.479608 38 1 0 0.623723 5.734065 11.974924 39 1 0 3.197099 4.969571 8.608831 40 1 0 1.518927 5.987315 7.104942 41 1 0 1.958319 8.675346 2.423472 42 1 0 0.459784 10.823361 -0.974726 43 1 0 -1.569054 11.481936 0.371088 44 1 0 -0.941545 11.084415 4.839242 45 1 0 -0.251312 10.109644 6.148735 46 1 0 -0.485298 6.498884 3.638157 47 1 0 -2.260646 6.517206 3.635760 48 1 0 -1.365696 7.427318 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916358 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441398 3.879052 5.595338 2.844276 0.000000 6 N 5.931242 5.179521 6.185472 3.081464 1.348543 7 N 7.626802 5.319528 5.638918 4.495701 2.190271 8 N 2.553702 5.260922 7.401866 2.757458 4.375173 9 N 9.342805 12.683416 13.135873 9.004148 10.161674 10 C 7.211651 5.837835 6.159988 4.060480 2.081029 11 C 6.590661 4.012439 5.246329 3.808645 1.344522 12 C 4.083923 3.009983 5.825427 2.419676 1.444825 13 C 4.031223 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712542 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225021 7.157534 2.930452 4.262398 17 C 1.713046 6.333872 9.519653 4.973067 5.919761 18 C 2.540639 6.346788 8.770155 4.068363 5.337646 19 C 8.183165 11.567597 12.236826 7.970185 9.162850 20 C 3.979676 7.629916 9.467175 4.744725 6.048305 21 C 4.695247 8.721915 10.824738 6.068924 7.046828 22 C 6.069245 9.946395 11.620036 6.954918 7.955421 23 C 6.759229 10.210639 11.198749 6.757104 7.996377 24 C 6.292593 9.301322 9.892996 5.599123 7.131974 25 C 4.977816 7.982387 8.956414 4.461150 6.108873 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670766 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922494 2.342247 3.607710 4.796000 4.704779 31 C 5.602187 1.352672 4.066159 3.684594 3.674996 32 H 7.998995 6.912952 6.801797 4.784023 3.123134 33 H 6.771973 3.404833 5.057442 4.299499 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240274 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244515 10.599481 6.036819 6.843494 37 H 4.419104 8.734629 11.356661 6.573157 7.301777 38 H 6.765907 10.809680 12.669614 7.977232 8.806545 39 H 7.118197 9.739908 9.729608 5.785939 7.456330 40 H 4.922004 7.361007 7.944925 3.610089 5.607040 41 H 6.555292 4.510767 2.588742 2.249366 3.771512 42 H 8.869091 4.502731 2.595567 5.990168 6.112035 43 H 7.364215 2.554670 4.507669 5.765411 5.434792 44 H 4.146816 2.310692 6.149883 3.359350 2.072128 45 H 3.494280 3.840547 6.765635 2.719232 2.043495 46 H 4.204403 4.648733 5.471382 2.622365 5.176808 47 H 3.462202 4.386495 6.569981 3.940045 5.954571 48 H 4.608833 3.468010 4.877589 3.358153 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442316 6.430785 0.000000 9 N 9.176361 11.265795 7.627323 0.000000 10 C 1.320824 1.357194 5.736140 9.952845 0.000000 11 C 2.201438 1.321502 5.663092 11.335818 2.085608 12 C 2.431694 3.599831 3.369526 10.035426 3.470162 13 C 3.293633 4.409099 2.965389 10.001751 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925391 3.169174 10.357330 6.776802 16 C 4.710961 6.426964 1.304380 8.888125 5.982035 17 C 6.029214 8.036143 2.305425 7.756022 7.344982 18 C 5.241756 7.365715 1.377540 6.858431 6.547672 19 C 8.243796 10.390851 6.482208 1.162479 9.105147 20 C 5.630238 7.867177 2.461140 5.389748 6.854074 21 C 6.547435 8.799048 3.730690 4.829850 7.727835 22 C 7.270575 9.521327 4.875024 3.508335 8.343753 23 C 7.190343 9.401623 5.085705 2.591206 8.170460 24 C 6.363425 8.532974 4.248314 3.508902 7.345048 25 C 5.530789 7.726937 2.867741 4.831009 6.645691 26 C 4.018077 4.363503 4.421552 11.335311 4.647522 27 C 4.390326 4.473168 5.177614 11.501019 4.770033 28 C 5.474354 5.047073 6.526873 12.814190 5.615352 29 C 6.166023 5.501318 7.202010 13.905224 6.287945 30 C 5.907633 5.408163 6.683547 13.778269 6.194974 31 C 4.902434 4.858710 5.358713 12.559585 5.424194 32 H 2.100209 2.150289 6.356988 9.658068 1.081901 33 H 3.230214 2.148926 6.155768 12.279125 3.145715 34 H 3.253732 5.037932 1.905804 8.155852 4.394665 35 H 5.082962 6.123451 3.320573 10.941008 6.138306 36 H 6.899147 8.925830 3.349426 7.712849 8.199216 37 H 6.919636 9.125023 4.072026 5.633691 8.124388 38 H 8.103937 10.335552 5.833616 3.490935 9.145885 39 H 6.619682 8.676777 4.888205 3.492330 7.480704 40 H 5.115298 7.205777 2.520770 5.645355 6.206805 41 H 4.181900 4.544953 4.920264 10.692395 4.576220 42 H 7.113279 6.226660 8.275345 14.906661 7.112559 43 H 6.704517 6.077656 7.445160 14.691756 6.963791 44 H 3.259600 3.955548 4.080062 10.965152 4.116279 45 H 2.520737 4.186082 2.760404 9.208926 3.749351 46 H 5.634849 6.959440 2.985558 9.629301 6.662823 47 H 6.634149 7.914826 3.468628 10.540059 7.738668 48 H 6.076902 6.932242 4.175805 11.318459 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206969 4.782695 4.811618 3.912248 4.669266 18 C 6.669424 4.379723 4.263872 3.667461 4.342953 19 C 10.374481 8.959070 8.918724 8.913584 9.256463 20 C 7.386159 5.359541 5.275984 4.929740 5.473939 21 C 8.379399 6.405355 6.522825 6.142210 6.763191 22 C 9.258867 7.483815 7.588404 7.339769 7.878744 23 C 9.256710 7.670922 7.619975 7.537287 7.927650 24 C 8.367807 6.824717 6.587817 6.593385 6.867913 25 C 7.390172 5.626431 5.332665 5.231826 5.558182 26 C 3.299740 2.514497 1.523586 2.534748 2.994841 27 C 3.724035 3.582629 2.532698 3.619724 3.661316 28 C 4.385380 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420316 4.634198 31 C 3.660613 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585495 4.860575 5.904335 34 H 4.397147 2.661771 1.921872 2.470083 3.062076 35 H 4.899177 2.735813 2.167488 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668860 37 H 8.625171 6.561833 6.816833 6.309126 7.040321 38 H 10.098552 8.346829 8.551262 8.271036 8.857020 39 H 8.614939 7.279896 6.928027 7.069133 7.210635 40 H 6.837071 5.136344 4.614012 4.607222 4.787271 41 H 4.018559 3.823989 2.724626 3.859935 3.813266 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996915 5.073692 4.697673 5.095519 5.347370 44 H 2.718995 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068699 4.220178 2.783011 2.168403 1.092503 47 H 6.834471 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281012 6.755767 27 C 4.868254 7.229968 6.544737 10.512119 7.359886 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573672 8.983923 8.545613 12.897759 9.538754 30 C 5.869175 8.214648 7.958924 12.719558 9.088156 31 C 4.527892 6.852972 6.606900 11.479946 7.760432 32 H 6.768163 7.946679 7.060846 8.904206 7.157129 33 H 5.721264 7.616379 7.214062 11.287715 8.079078 34 H 2.423306 4.170788 3.155573 7.093344 3.768568 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746487 6.893088 42 H 7.638027 10.050816 9.622183 13.915190 10.609143 43 H 6.515047 8.776704 8.662096 13.614897 9.866102 44 H 3.376763 5.133200 5.001432 9.872515 6.121806 45 H 2.554185 3.920954 3.532045 8.118882 4.475627 46 H 2.763856 4.791716 4.182509 8.565530 5.078149 47 H 2.689339 4.480392 4.393032 9.430218 5.579037 48 H 3.434342 5.703695 5.399227 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070154 9.021929 7.912585 6.702587 27 C 8.693268 9.599852 9.351820 8.128866 7.044979 28 C 10.076028 10.982756 10.710322 9.465540 8.406250 29 C 10.839039 11.845416 11.699220 10.509091 9.368451 30 C 10.323054 11.429456 11.446177 10.350718 9.120964 31 C 8.969706 10.100017 10.178244 9.135209 7.873583 32 H 7.940288 8.389084 8.111434 7.339795 6.831424 33 H 9.098719 10.063299 10.119528 9.214533 8.156720 34 H 5.101015 5.995351 5.840100 4.722199 3.528034 35 H 6.800798 8.069981 8.397423 7.540833 6.166304 36 H 2.928287 4.248912 5.272150 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036024 8.656744 7.381721 6.399160 42 H 11.916327 12.911653 12.736540 11.525832 10.407192 43 H 11.054650 12.213253 12.312929 11.263319 10.000927 44 H 7.088635 8.245722 8.555078 7.776950 6.541103 45 H 5.419278 6.517956 6.812274 6.091286 4.901659 46 H 6.433232 7.420230 7.299546 6.144496 4.914650 47 H 6.774064 7.930420 8.086467 7.124125 5.812672 48 H 7.825988 8.928259 8.927686 7.816100 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616957 5.600294 6.417962 7.181074 7.194818 33 H 3.148145 3.671625 4.080226 4.070580 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294818 8.306223 9.593912 10.024531 9.210574 37 H 8.335449 9.139985 10.509781 11.159177 10.518737 38 H 10.049574 10.624844 12.009960 12.843243 12.381175 39 H 8.134056 8.165227 9.447500 10.583513 10.567205 40 H 5.881336 6.107113 7.445921 8.457185 8.301715 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431478 46 H 3.321364 3.651455 4.732491 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662842 3.187460 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462112 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026033 4.972618 0.000000 35 H 2.829465 7.117590 4.766397 3.474561 0.000000 36 H 7.850882 8.751900 8.539386 5.213390 5.205143 37 H 9.141963 8.403490 9.278397 5.631074 6.814887 38 H 11.035671 9.149352 10.906099 7.019991 8.938922 39 H 9.429205 7.385959 9.487625 5.010159 8.078580 40 H 7.113756 6.459399 7.565856 2.740035 5.624281 41 H 3.368894 5.262463 4.235563 3.170676 4.520368 42 H 3.389605 7.960991 4.837555 6.929719 6.060492 43 H 2.135754 7.984219 4.096516 6.552614 4.572663 44 H 2.806491 5.154002 2.676846 3.641808 2.556952 45 H 4.104420 4.599067 3.786387 2.555047 3.024809 46 H 4.246073 7.405854 6.245116 2.639478 3.062180 47 H 4.424373 8.587220 6.821981 3.870947 2.512267 48 H 3.062522 7.870431 5.725282 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763467 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801668 10.082783 7.316147 5.416155 42 H 11.087535 12.242306 13.914785 11.558733 9.475767 43 H 9.723462 11.167145 13.133747 11.532021 9.223409 44 H 6.023863 7.103689 9.055068 8.290325 6.096536 45 H 4.826096 5.525911 7.338655 6.660628 4.587121 46 H 5.803122 6.868276 8.444913 6.372318 4.036981 47 H 5.371096 6.958220 8.858586 7.544109 5.157633 48 H 6.700428 8.105733 9.917367 8.081585 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490517 6.393198 6.056326 4.762128 4.404014 47 H 4.891510 6.870246 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541982 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596255699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000027 -0.000010 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3060 2959. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2856 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000077 0.000000625 0.000000181 2 9 0.000000299 0.000001070 0.000000659 3 9 -0.000000355 0.000000505 -0.000000043 4 8 -0.000000186 0.000000002 -0.000000156 5 7 0.000000778 -0.000000037 0.000000234 6 7 0.000000713 -0.000000569 0.000000440 7 7 0.000000679 -0.000000435 0.000000342 8 7 -0.000000310 0.000000038 -0.000000075 9 7 -0.000000465 -0.000002039 -0.000001133 10 6 0.000000804 -0.000000864 0.000000401 11 6 0.000000809 0.000000113 0.000000615 12 6 0.000000445 0.000000073 0.000000391 13 6 0.000000149 0.000000325 0.000000185 14 6 -0.000000107 0.000000624 0.000000152 15 6 -0.000000531 0.000000750 -0.000000097 16 6 -0.000000010 0.000000379 0.000000010 17 6 0.000000002 0.000000168 0.000000022 18 6 -0.000000125 -0.000000184 -0.000000105 19 6 -0.000000385 -0.000001728 -0.000000946 20 6 -0.000000223 -0.000000509 -0.000000319 21 6 -0.000000059 -0.000000728 -0.000000416 22 6 -0.000000070 -0.000001117 -0.000000597 23 6 -0.000000403 -0.000001278 -0.000000755 24 6 -0.000000515 -0.000001124 -0.000000761 25 6 -0.000000362 -0.000000782 -0.000000508 26 6 0.000000034 0.000000565 0.000000216 27 6 -0.000000146 0.000000427 0.000000043 28 6 -0.000000132 0.000000581 0.000000161 29 6 -0.000000030 0.000001008 0.000000334 30 6 0.000000133 0.000001133 0.000000510 31 6 0.000000163 0.000000895 0.000000491 32 1 0.000000922 -0.000001021 0.000000258 33 1 0.000000885 0.000000201 0.000000753 34 1 -0.000000194 -0.000000081 -0.000000141 35 1 -0.000000023 0.000000898 0.000000319 36 1 -0.000000005 0.000000118 0.000000065 37 1 0.000000037 -0.000000540 -0.000000184 38 1 -0.000000052 -0.000001251 -0.000000538 39 1 -0.000000592 -0.000001303 -0.000000912 40 1 -0.000000494 -0.000000608 -0.000000588 41 1 -0.000000270 0.000000167 -0.000000140 42 1 -0.000000044 0.000001136 0.000000404 43 1 0.000000235 0.000001405 0.000000727 44 1 0.000000584 0.000000443 0.000000546 45 1 0.000000456 0.000000042 0.000000385 46 1 -0.000000699 0.000000549 -0.000000294 47 1 -0.000000694 0.000000974 -0.000000111 48 1 -0.000000571 0.000000985 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000599 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 0.000000043 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= 3.68D-11 DEPred=-2.30D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.97062972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.134754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976632 6.695423 2 9 0 -1.994689 10.815156 2.800200 3 9 0 2.387077 9.360046 -0.035988 4 8 0 1.081034 8.426380 4.479690 5 7 0 1.111800 11.204134 5.090489 6 7 0 2.122535 10.931644 5.940625 7 7 0 2.691098 12.623263 4.552740 8 7 0 -0.489726 7.380863 6.490459 9 7 0 3.765534 4.212348 11.970361 10 6 0 3.042674 11.807429 5.578793 11 6 0 1.467791 12.209659 4.271997 12 6 0 -0.110350 10.433934 5.116217 13 6 0 -0.055247 9.193683 4.184282 14 6 0 -1.352902 8.342863 4.379060 15 6 0 -1.366158 7.118962 3.456169 16 6 0 -1.476038 7.894209 5.808496 17 6 0 -2.183963 7.277358 8.050534 18 6 0 -0.864695 7.031786 7.769193 19 6 0 2.980423 4.692415 11.260083 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115381 6.360284 10.059255 22 6 0 0.815469 5.786636 10.908687 23 6 0 2.015173 5.282113 10.387267 24 6 0 2.268682 5.360131 9.011574 25 6 0 1.328047 5.933143 8.170865 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185424 9.289386 1.978350 28 6 0 1.299990 9.719851 0.665842 29 6 0 0.336209 10.505670 0.054437 30 6 0 -0.782281 10.869042 0.796882 31 6 0 -0.894950 10.438596 2.108466 32 1 0 4.000105 11.862395 6.079607 33 1 0 0.813051 12.606185 3.508456 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977337 4.142492 36 1 0 -2.733958 7.070009 8.957330 37 1 0 -1.029264 6.766967 10.479616 38 1 0 0.623752 5.734127 11.974933 39 1 0 3.197061 4.969488 8.608822 40 1 0 1.518895 5.987242 7.104932 41 1 0 1.958328 8.675355 2.423475 42 1 0 0.459790 10.823367 -0.974723 43 1 0 -1.569054 11.481932 0.371089 44 1 0 -0.941552 11.084405 4.839245 45 1 0 -0.251309 10.109639 6.148737 46 1 0 -0.485284 6.498878 3.638160 47 1 0 -2.260633 6.517197 3.635756 48 1 0 -1.365681 7.427309 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441387 3.879046 5.595334 2.844282 0.000000 6 N 5.931241 5.179515 6.185452 3.081462 1.348543 7 N 7.626790 5.319516 5.638922 4.495717 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375180 9 N 9.342804 12.683418 13.135881 9.004152 10.161693 10 C 7.211647 5.837826 6.159972 4.060486 2.081029 11 C 6.590645 4.012430 5.246343 3.808663 1.344522 12 C 4.083911 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712550 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225017 7.157536 2.930452 4.262398 17 C 1.713046 6.333865 9.519655 4.973066 5.919754 18 C 2.540638 6.346784 8.770158 4.068364 5.337647 19 C 8.183164 11.567598 12.236833 7.970189 9.162867 20 C 3.979676 7.629914 9.467179 4.744726 6.048311 21 C 4.695248 8.721901 10.824731 6.068913 7.046807 22 C 6.069246 9.946384 11.620031 6.954910 7.955408 23 C 6.759228 10.210639 11.198755 6.757107 7.996391 24 C 6.292590 9.301333 9.893013 5.599139 7.132016 25 C 4.977814 7.982398 8.956431 4.461168 6.108914 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670762 29 C 7.835389 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602181 1.352672 4.066159 3.684594 3.674991 32 H 7.998995 6.912943 6.801773 4.784026 3.123134 33 H 6.771951 3.404823 5.057476 4.299521 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240282 35 H 2.843563 2.286118 6.225200 3.355306 4.111166 36 H 2.447720 7.244507 10.599483 6.036817 6.843486 37 H 4.419106 8.734604 11.356644 6.573136 7.301732 38 H 6.765908 10.809663 12.669603 7.977218 8.806517 39 H 7.118194 9.739928 9.729636 5.785966 7.456393 40 H 4.922000 7.361029 7.944954 3.610126 5.607109 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364209 2.554670 4.507669 5.765411 5.434785 44 H 4.146795 2.310692 6.149885 3.359350 2.072127 45 H 3.494269 3.840550 6.765633 2.719231 2.043495 46 H 4.204410 4.648735 5.471389 2.622364 5.176811 47 H 3.462214 4.386495 6.569985 3.940044 5.954572 48 H 4.608840 3.468013 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442328 6.430798 0.000000 9 N 9.176388 11.265834 7.627323 0.000000 10 C 1.320824 1.357194 5.736155 9.952885 0.000000 11 C 2.201438 1.321502 5.663101 11.335846 2.085608 12 C 2.431695 3.599830 3.369527 10.035432 3.470162 13 C 3.293629 4.409104 2.965391 10.001755 4.286426 14 C 4.606402 5.891174 2.475585 10.044272 5.723955 15 C 5.734113 6.925397 3.169170 10.357323 6.776802 16 C 4.710966 6.426967 1.304380 8.888124 5.982040 17 C 6.029216 8.036137 2.305425 7.756020 7.344983 18 C 5.241765 7.365722 1.377540 6.858430 6.547683 19 C 8.243822 10.390887 6.482207 1.162479 9.105183 20 C 5.630252 7.867192 2.461140 5.389747 6.854092 21 C 6.547421 8.799031 3.730686 4.829850 7.727822 22 C 7.270568 9.521319 4.875021 3.508335 8.343749 23 C 7.190366 9.401653 5.085704 2.591206 8.170492 24 C 6.363477 8.533037 4.248317 3.508902 7.345113 25 C 5.530841 7.726995 2.867745 4.831009 6.645752 26 C 4.018066 4.363504 4.421554 11.335316 4.647513 27 C 4.390310 4.473173 5.177617 11.501025 4.770022 28 C 5.474337 5.047074 6.526876 12.814197 5.615337 29 C 6.166006 5.501312 7.202011 13.905230 6.287928 30 C 5.907620 5.408153 6.683547 13.778274 6.194959 31 C 4.902424 4.858702 5.358713 12.559588 5.424182 32 H 2.100209 2.150289 6.357005 9.658117 1.081901 33 H 3.230214 2.148926 6.155775 12.279149 3.145715 34 H 3.253736 5.037949 1.905806 8.155856 4.394676 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899149 8.925821 3.349426 7.712845 8.199215 37 H 6.919596 9.124975 4.072019 5.633692 8.124346 38 H 8.103914 10.335525 5.833612 3.490935 9.145862 39 H 6.619758 8.676871 4.888209 3.492330 7.480799 40 H 5.115380 7.205868 2.520777 5.645355 6.206898 41 H 4.181884 4.544964 4.920268 10.692402 4.576212 42 H 7.113262 6.226653 8.275347 14.906667 7.112541 43 H 6.704505 6.077642 7.445160 14.691759 6.963775 44 H 3.259602 3.955543 4.080058 10.965155 4.116279 45 H 2.520742 4.186081 2.760405 9.208929 3.749354 46 H 5.634846 6.959451 2.985553 9.629291 6.662826 47 H 6.634149 7.914831 3.468624 10.540049 7.738670 48 H 6.076896 6.932246 4.175802 11.318452 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206957 4.782684 4.811615 3.912248 4.669270 18 C 6.669425 4.379718 4.263871 3.667461 4.342953 19 C 10.374506 8.959075 8.918727 8.913584 9.256456 20 C 7.386167 5.359539 5.275984 4.929739 5.473937 21 C 8.379378 6.405332 6.522812 6.142206 6.763193 22 C 9.258855 7.483798 7.588395 7.339765 7.878744 23 C 9.256730 7.670925 7.619977 7.537286 7.927644 24 C 8.367857 6.824740 6.587831 6.593387 6.867901 25 C 7.390220 5.626454 5.332680 5.231829 5.558172 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724049 3.582629 2.532698 3.619725 3.661319 28 C 4.385391 4.722796 3.806959 4.766751 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420315 4.634201 31 C 3.660611 3.108406 2.562015 3.123686 3.613629 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585506 4.860578 5.904346 34 H 4.397163 2.661771 1.921872 2.470082 3.062072 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125456 5.740511 5.870900 4.948538 5.668866 37 H 8.625120 6.561791 6.816810 6.309118 7.040327 38 H 10.098522 8.346801 8.551247 8.271031 8.857023 39 H 8.615016 7.279934 6.928051 7.069138 7.210620 40 H 6.837149 5.136390 4.614042 4.607228 4.787253 41 H 4.018577 3.823988 2.724626 3.859937 3.813270 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996908 5.073693 4.697673 5.095518 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068712 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716587 1.401812 26 C 3.860724 6.240623 5.749205 10.281016 6.755768 27 C 4.868256 7.229968 6.544739 10.512124 7.359889 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214644 7.958922 12.719562 9.088156 31 C 4.527891 6.852967 6.606898 11.479949 7.760431 32 H 6.768171 7.946685 7.060861 8.904252 7.157153 33 H 5.721261 7.616362 7.214058 11.287736 8.079082 34 H 2.423306 4.170787 3.155574 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215237 6.603770 2.939255 37 H 4.825935 2.737566 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632052 2.674488 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050815 9.622183 13.915196 10.609145 43 H 6.515044 8.776698 8.662094 13.614900 9.866101 44 H 3.376754 5.133183 5.001422 9.872517 6.121800 45 H 2.554183 3.920943 3.532039 8.118884 4.475623 46 H 2.763856 4.791721 4.182508 8.565522 5.078145 47 H 2.689340 4.480400 4.393033 9.430210 5.579035 48 H 3.434342 5.703700 5.399226 10.233801 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029961 9.070146 9.021932 7.912599 6.702602 27 C 8.693259 9.599846 9.351824 8.128882 7.044995 28 C 10.076019 10.982750 10.710327 9.465556 8.406266 29 C 10.839029 11.845409 11.699224 10.509106 9.368466 30 C 10.323043 11.429447 11.446179 10.350731 9.120977 31 C 8.969694 10.100008 10.178246 9.135222 7.873596 32 H 7.940280 8.389086 8.111474 7.339869 6.831492 33 H 9.098694 10.063283 10.119544 9.214579 8.156763 34 H 5.101005 5.995344 5.840103 4.722214 3.528051 35 H 6.800794 8.069978 8.397423 7.540837 6.166308 36 H 2.928292 4.248914 5.272147 5.287063 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244086 9.036019 8.656749 7.381739 6.399178 42 H 11.916317 12.911646 12.736544 11.525848 10.407207 43 H 11.054637 12.213243 12.312931 11.263332 10.000939 44 H 7.088609 8.245702 8.555078 7.776968 6.541122 45 H 5.419252 6.517936 6.812275 6.091306 4.901682 46 H 6.433234 7.420229 7.299538 6.144481 4.914636 47 H 6.774073 7.930425 8.086460 7.124107 5.812655 48 H 7.825989 8.928258 8.927680 7.816090 6.534622 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616946 5.600278 6.417941 7.181052 7.194800 33 H 3.148163 3.671654 4.080256 4.070601 3.593798 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335427 9.139965 10.509762 11.159156 10.518714 38 H 10.049560 10.624831 12.009947 12.843229 12.381160 39 H 8.134080 8.165254 9.447526 10.583539 10.567228 40 H 5.881364 6.107144 7.445950 8.457211 8.301740 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732498 5.438042 5.221054 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462099 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026043 4.972635 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850877 8.751905 8.539364 5.213389 5.205144 37 H 9.141939 8.403452 9.278344 5.631055 6.814879 38 H 11.035655 9.149334 10.906065 7.019979 8.938917 39 H 9.429228 7.386066 9.487696 5.010183 8.078586 40 H 7.113781 6.459498 7.565928 2.740072 5.624288 41 H 3.368894 5.262449 4.235595 3.170677 4.520368 42 H 3.389605 7.960966 4.837575 6.929719 6.060490 43 H 2.135754 7.984200 4.096516 6.552613 4.572660 44 H 2.806492 5.154002 2.676835 3.641806 2.556948 45 H 4.104422 4.599071 3.786382 2.555045 3.024814 46 H 4.246077 7.405855 6.245134 2.639473 3.062180 47 H 4.424374 8.587222 6.821988 3.870944 2.512267 48 H 3.062525 7.870425 5.725295 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305465 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763456 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801651 10.082771 7.316176 5.416188 42 H 11.087533 12.242285 13.914771 11.558758 9.475792 43 H 9.723456 11.167121 13.133730 11.532043 9.223432 44 H 6.023845 7.103643 9.055037 8.290358 6.096573 45 H 4.826084 5.525865 7.338624 6.660663 4.587165 46 H 5.803128 6.868282 8.444915 6.372298 4.036956 47 H 5.371106 6.958237 8.858597 7.544084 5.157602 48 H 6.700433 8.105737 9.917368 8.081572 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490524 6.393204 6.056330 4.762125 4.404013 47 H 4.891514 6.870249 5.982051 4.903850 4.822664 48 H 3.550620 5.129056 4.541986 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593087468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000017 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 4.88D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2713 2648. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000031 0.000000578 0.000000260 2 9 0.000000318 0.000001071 0.000000636 3 9 -0.000000308 0.000000471 -0.000000050 4 8 -0.000000061 -0.000000022 -0.000000057 5 7 0.000000475 -0.000000245 0.000000545 6 7 0.000000620 -0.000000481 0.000000132 7 7 0.000001169 -0.000000438 0.000000675 8 7 -0.000000108 0.000000015 -0.000000204 9 7 -0.000000449 -0.000002034 -0.000001121 10 6 0.000000865 -0.000000553 0.000000258 11 6 0.000000845 -0.000000189 0.000000542 12 6 0.000000438 0.000000242 0.000000391 13 6 -0.000000044 0.000000338 0.000000139 14 6 -0.000000187 0.000000628 0.000000121 15 6 -0.000000555 0.000000821 -0.000000078 16 6 -0.000000177 0.000000388 0.000000090 17 6 -0.000000134 0.000000154 0.000000025 18 6 -0.000000177 -0.000000063 -0.000000174 19 6 -0.000000369 -0.000001733 -0.000000928 20 6 -0.000000195 -0.000000556 -0.000000370 21 6 -0.000000131 -0.000000719 -0.000000309 22 6 -0.000000231 -0.000001106 -0.000000505 23 6 -0.000000287 -0.000001342 -0.000000749 24 6 -0.000000392 -0.000001132 -0.000000781 25 6 -0.000000406 -0.000000705 -0.000000617 26 6 0.000000001 0.000000560 0.000000245 27 6 -0.000000148 0.000000414 0.000000063 28 6 -0.000000195 0.000000665 0.000000098 29 6 -0.000000028 0.000000963 0.000000381 30 6 0.000000140 0.000001123 0.000000545 31 6 0.000000154 0.000000929 0.000000450 32 1 0.000000859 -0.000001039 0.000000231 33 1 0.000000781 0.000000262 0.000000636 34 1 -0.000000111 -0.000000152 -0.000000152 35 1 -0.000000008 0.000000862 0.000000339 36 1 -0.000000028 0.000000146 0.000000006 37 1 0.000000061 -0.000000596 -0.000000189 38 1 -0.000000074 -0.000001265 -0.000000528 39 1 -0.000000571 -0.000001278 -0.000000932 40 1 -0.000000461 -0.000000582 -0.000000570 41 1 -0.000000244 0.000000127 -0.000000123 42 1 -0.000000054 0.000001139 0.000000410 43 1 0.000000254 0.000001401 0.000000722 44 1 0.000000577 0.000000431 0.000000616 45 1 0.000000470 0.000000007 0.000000321 46 1 -0.000000675 0.000000527 -0.000000284 47 1 -0.000000672 0.000000989 -0.000000112 48 1 -0.000000573 0.000000981 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000598 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 0.000000039 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= -6.18D-11 DEPred=-1.13D-11 R= 5.45D+00 Trust test= 5.45D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.54371740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.002465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976626 6.695423 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387066 9.360033 -0.035992 4 8 0 1.081029 8.426380 4.479689 5 7 0 1.111808 11.204128 5.090491 6 7 0 2.122534 10.931639 5.940638 7 7 0 2.691125 12.623236 4.552738 8 7 0 -0.489729 7.380870 6.490461 9 7 0 3.765545 4.212369 11.970361 10 6 0 3.042684 11.807411 5.578804 11 6 0 1.467816 12.209639 4.271989 12 6 0 -0.110348 10.433938 5.116215 13 6 0 -0.055251 9.193685 4.184281 14 6 0 -1.352908 8.342869 4.379062 15 6 0 -1.366170 7.118970 3.456170 16 6 0 -1.476042 7.894213 5.808498 17 6 0 -2.183968 7.277350 8.050532 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980432 4.692431 11.260084 20 6 0 0.122871 6.437171 8.679379 21 6 0 -0.115398 6.360249 10.059250 22 6 0 0.815455 5.786606 10.908681 23 6 0 2.015178 5.282124 10.387267 24 6 0 2.268703 5.360178 9.011578 25 6 0 1.328065 5.933184 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185416 9.289380 1.978348 28 6 0 1.299982 9.719843 0.665840 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782284 10.869044 0.796881 31 6 0 -0.894952 10.438600 2.108466 32 1 0 4.000111 11.862373 6.079626 33 1 0 0.813087 12.606163 3.508437 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733964 7.069998 8.957327 37 1 0 -1.029297 6.766899 10.479609 38 1 0 0.623724 5.734068 11.974925 39 1 0 3.197097 4.969567 8.608831 40 1 0 1.518926 5.987311 7.104941 41 1 0 1.958319 8.675347 2.423473 42 1 0 0.459784 10.823361 -0.974726 43 1 0 -1.569054 11.481936 0.371088 44 1 0 -0.941545 11.084414 4.839242 45 1 0 -0.251311 10.109644 6.148735 46 1 0 -0.485297 6.498883 3.638157 47 1 0 -2.260645 6.517206 3.635760 48 1 0 -1.365695 7.427318 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916358 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441398 3.879051 5.595337 2.844277 0.000000 6 N 5.931243 5.179520 6.185470 3.081465 1.348543 7 N 7.626802 5.319527 5.638918 4.495703 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375173 9 N 9.342805 12.683416 13.135874 9.004148 10.161675 10 C 7.211652 5.837834 6.159986 4.060481 2.081029 11 C 6.590660 4.012438 5.246330 3.808647 1.344522 12 C 4.083923 3.009983 5.825427 2.419677 1.444825 13 C 4.031223 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712543 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262398 17 C 1.713046 6.333872 9.519654 4.973067 5.919761 18 C 2.540639 6.346787 8.770155 4.068364 5.337646 19 C 8.183165 11.567597 12.236826 7.970185 9.162851 20 C 3.979676 7.629916 9.467175 4.744725 6.048306 21 C 4.695247 8.721914 10.824738 6.068924 7.046827 22 C 6.069245 9.946394 11.620036 6.954918 7.955421 23 C 6.759229 10.210638 11.198749 6.757104 7.996378 24 C 6.292592 9.301322 9.892997 5.599123 7.131977 25 C 4.977816 7.982387 8.956415 4.461151 6.108875 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704779 31 C 5.602187 1.352672 4.066159 3.684594 3.674995 32 H 7.998996 6.912951 6.801794 4.784023 3.123134 33 H 6.771972 3.404832 5.057445 4.299501 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734628 11.356661 6.573156 7.301775 38 H 6.765907 10.809679 12.669614 7.977232 8.806544 39 H 7.118196 9.739909 9.729610 5.785940 7.456333 40 H 4.922004 7.361008 7.944926 3.610091 5.607043 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146815 2.310692 6.149883 3.359350 2.072128 45 H 3.494279 3.840547 6.765635 2.719232 2.043495 46 H 4.204404 4.648733 5.471383 2.622365 5.176808 47 H 3.462203 4.386494 6.569981 3.940045 5.954571 48 H 4.608833 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442317 6.430786 0.000000 9 N 9.176363 11.265798 7.627323 0.000000 10 C 1.320824 1.357194 5.736142 9.952849 0.000000 11 C 2.201438 1.321502 5.663092 11.335821 2.085608 12 C 2.431695 3.599831 3.369526 10.035427 3.470162 13 C 3.293633 4.409100 2.965390 10.001751 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169174 10.357330 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029215 8.036143 2.305425 7.756022 7.344983 18 C 5.241757 7.365716 1.377540 6.858431 6.547673 19 C 8.243798 10.390854 6.482208 1.162479 9.105150 20 C 5.630240 7.867179 2.461140 5.389748 6.854075 21 C 6.547435 8.799048 3.730690 4.829850 7.727836 22 C 7.270576 9.521327 4.875023 3.508335 8.343754 23 C 7.190345 9.401626 5.085705 2.591206 8.170462 24 C 6.363428 8.532978 4.248314 3.508902 7.345052 25 C 5.530792 7.726940 2.867742 4.831009 6.645695 26 C 4.018076 4.363503 4.421552 11.335312 4.647521 27 C 4.390324 4.473168 5.177614 11.501019 4.770032 28 C 5.474353 5.047073 6.526874 12.814191 5.615351 29 C 6.166021 5.501317 7.202010 13.905224 6.287943 30 C 5.907632 5.408162 6.683547 13.778270 6.194973 31 C 4.902433 4.858709 5.358713 12.559585 5.424193 32 H 2.100209 2.150289 6.356990 9.658072 1.081901 33 H 3.230214 2.148926 6.155768 12.279126 3.145715 34 H 3.253733 5.037933 1.905804 8.155852 4.394666 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899148 8.925830 3.349426 7.712848 8.199216 37 H 6.919635 9.125021 4.072026 5.633691 8.124387 38 H 8.103937 10.335552 5.833616 3.490935 9.145885 39 H 6.619686 8.676782 4.888206 3.492330 7.480710 40 H 5.115303 7.205782 2.520770 5.645355 6.206810 41 H 4.181898 4.544953 4.920265 10.692396 4.576219 42 H 7.113278 6.226659 8.275345 14.906662 7.112557 43 H 6.704516 6.077654 7.445160 14.691756 6.963789 44 H 3.259600 3.955547 4.080061 10.965152 4.116279 45 H 2.520738 4.186082 2.760404 9.208926 3.749351 46 H 5.634849 6.959441 2.985558 9.629300 6.662824 47 H 6.634150 7.914827 3.468628 10.540058 7.738668 48 H 6.076902 6.932243 4.175805 11.318459 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669425 4.379723 4.263872 3.667462 4.342953 19 C 10.374483 8.959070 8.918724 8.913584 9.256463 20 C 7.386160 5.359541 5.275984 4.929740 5.473939 21 C 8.379399 6.405354 6.522824 6.142210 6.763191 22 C 9.258867 7.483814 7.588404 7.339769 7.878744 23 C 9.256711 7.670922 7.619975 7.537287 7.927649 24 C 8.367810 6.824718 6.587817 6.593385 6.867912 25 C 7.390175 5.626431 5.332665 5.231826 5.558182 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619725 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420316 4.634198 31 C 3.660613 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860575 5.904336 34 H 4.397148 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668861 37 H 8.625169 6.561831 6.816832 6.309126 7.040322 38 H 10.098551 8.346828 8.551262 8.271036 8.857020 39 H 8.614944 7.279897 6.928028 7.069134 7.210634 40 H 6.837075 5.136346 4.614013 4.607222 4.787271 41 H 4.018560 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996915 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281012 6.755767 27 C 4.868255 7.229968 6.544738 10.512119 7.359887 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214648 7.958924 12.719559 9.088156 31 C 4.527892 6.852972 6.606900 11.479946 7.760432 32 H 6.768164 7.946681 7.060848 8.904210 7.157131 33 H 5.721264 7.616378 7.214061 11.287717 8.079078 34 H 2.423306 4.170788 3.155573 7.093344 3.768568 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609144 43 H 6.515046 8.776703 8.662096 13.614897 9.866102 44 H 3.376762 5.133199 5.001431 9.872515 6.121806 45 H 2.554185 3.920954 3.532044 8.118882 4.475626 46 H 2.763856 4.791716 4.182509 8.565530 5.078149 47 H 2.689339 4.480393 4.393032 9.430218 5.579037 48 H 3.434342 5.703696 5.399227 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070154 9.021929 7.912585 6.702587 27 C 8.693268 9.599852 9.351820 8.128867 7.044980 28 C 10.076028 10.982756 10.710323 9.465541 8.406251 29 C 10.839038 11.845416 11.699221 10.509092 9.368452 30 C 10.323054 11.429455 11.446177 10.350718 9.120964 31 C 8.969706 10.100017 10.178244 9.135209 7.873584 32 H 7.940289 8.389086 8.111437 7.339800 6.831428 33 H 9.098718 10.063299 10.119529 9.214536 8.156723 34 H 5.101014 5.995351 5.840101 4.722200 3.528035 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036024 8.656744 7.381722 6.399161 42 H 11.916326 12.911653 12.736540 11.525833 10.407193 43 H 11.054649 12.213253 12.312929 11.263320 10.000927 44 H 7.088634 8.245721 8.555078 7.776951 6.541104 45 H 5.419277 6.517955 6.812274 6.091286 4.901660 46 H 6.433232 7.420230 7.299545 6.144495 4.914650 47 H 6.774065 7.930420 8.086467 7.124124 5.812672 48 H 7.825989 8.928259 8.927686 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600292 6.417960 7.181072 7.194817 33 H 3.148147 3.671627 4.080229 4.070582 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294818 8.306223 9.593913 10.024531 9.210574 37 H 8.335448 9.139984 10.509780 11.159176 10.518736 38 H 10.049574 10.624843 12.009960 12.843243 12.381175 39 H 8.134057 8.165228 9.447501 10.583515 10.567206 40 H 5.881337 6.107115 7.445923 8.457186 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662842 3.187461 3.923779 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026034 4.972619 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850882 8.751902 8.539385 5.213390 5.205143 37 H 9.141962 8.403490 9.278395 5.631073 6.814887 38 H 11.035670 9.149353 10.906097 7.019991 8.938922 39 H 9.429206 7.385966 9.487630 5.010160 8.078580 40 H 7.113757 6.459404 7.565860 2.740037 5.624281 41 H 3.368894 5.262462 4.235566 3.170676 4.520368 42 H 3.389605 7.960988 4.837557 6.929719 6.060492 43 H 2.135754 7.984217 4.096515 6.552614 4.572663 44 H 2.806491 5.154002 2.676845 3.641807 2.556951 45 H 4.104420 4.599068 3.786387 2.555047 3.024809 46 H 4.246074 7.405854 6.245117 2.639478 3.062180 47 H 4.424373 8.587221 6.821982 3.870947 2.512267 48 H 3.062522 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299950 4.958050 2.472599 0.000000 41 H 8.202799 8.801668 10.082782 7.316149 5.416157 42 H 11.087535 12.242305 13.914785 11.558735 9.475768 43 H 9.723461 11.167143 13.133746 11.532023 9.223410 44 H 6.023862 7.103687 9.055066 8.290326 6.096537 45 H 4.826095 5.525909 7.338653 6.660629 4.587123 46 H 5.803123 6.868276 8.444913 6.372317 4.036980 47 H 5.371097 6.958221 8.858587 7.544108 5.157632 48 H 6.700428 8.105734 9.917367 8.081585 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762128 4.404014 47 H 4.891511 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595865525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000016 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2790 367. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 0.000000623 0.000000196 2 9 0.000000303 0.000001065 0.000000655 3 9 -0.000000346 0.000000501 -0.000000042 4 8 -0.000000154 -0.000000002 -0.000000134 5 7 0.000000716 -0.000000030 0.000000248 6 7 0.000000747 -0.000000627 0.000000450 7 7 0.000000702 -0.000000486 0.000000442 8 7 -0.000000234 0.000000015 -0.000000064 9 7 -0.000000499 -0.000002017 -0.000001163 10 6 0.000000822 -0.000000752 0.000000322 11 6 0.000000845 0.000000121 0.000000557 12 6 0.000000414 0.000000091 0.000000386 13 6 0.000000117 0.000000302 0.000000176 14 6 -0.000000115 0.000000619 0.000000149 15 6 -0.000000545 0.000000763 -0.000000099 16 6 -0.000000090 0.000000405 0.000000007 17 6 0.000000008 0.000000171 -0.000000003 18 6 -0.000000137 -0.000000190 -0.000000062 19 6 -0.000000143 -0.000001874 -0.000000727 20 6 -0.000000217 -0.000000515 -0.000000329 21 6 -0.000000086 -0.000000699 -0.000000475 22 6 -0.000000259 -0.000001036 -0.000000520 23 6 -0.000000465 -0.000001244 -0.000000829 24 6 -0.000000472 -0.000001118 -0.000000950 25 6 -0.000000437 -0.000000742 -0.000000530 26 6 0.000000028 0.000000572 0.000000217 27 6 -0.000000136 0.000000425 0.000000039 28 6 -0.000000142 0.000000598 0.000000152 29 6 -0.000000029 0.000000998 0.000000344 30 6 0.000000138 0.000001131 0.000000510 31 6 0.000000153 0.000000908 0.000000488 32 1 0.000000911 -0.000001037 0.000000263 33 1 0.000000866 0.000000204 0.000000753 34 1 -0.000000192 -0.000000085 -0.000000148 35 1 -0.000000019 0.000000893 0.000000322 36 1 -0.000000006 0.000000127 0.000000050 37 1 0.000000067 -0.000000544 -0.000000178 38 1 -0.000000031 -0.000001250 -0.000000502 39 1 -0.000000567 -0.000001335 -0.000000907 40 1 -0.000000487 -0.000000627 -0.000000571 41 1 -0.000000268 0.000000162 -0.000000136 42 1 -0.000000047 0.000001137 0.000000405 43 1 0.000000236 0.000001403 0.000000726 44 1 0.000000586 0.000000439 0.000000558 45 1 0.000000462 0.000000032 0.000000386 46 1 -0.000000689 0.000000543 -0.000000291 47 1 -0.000000686 0.000000979 -0.000000111 48 1 -0.000000570 0.000000982 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000054 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= 7.55D-11 DEPred=-1.00D-11 R=-7.53D+00 Trust test=-7.53D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.67639626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 -0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 0.00000 0.00000 0.00000 0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D9 3.11118 0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13408 0.00000 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-0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.392206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976634 6.695423 2 9 0 -1.994690 10.815152 2.800199 3 9 0 2.387083 9.360054 -0.035985 4 8 0 1.081036 8.426379 4.479691 5 7 0 1.111795 11.204136 5.090490 6 7 0 2.122535 10.931646 5.940621 7 7 0 2.691085 12.623275 4.552743 8 7 0 -0.489726 7.380859 6.490457 9 7 0 3.765531 4.212341 11.970360 10 6 0 3.042668 11.807436 5.578790 11 6 0 1.467779 12.209667 4.272002 12 6 0 -0.110352 10.433932 5.116218 13 6 0 -0.055246 9.193681 4.184281 14 6 0 -1.352900 8.342859 4.379058 15 6 0 -1.366153 7.118958 3.456167 16 6 0 -1.476037 7.894206 5.808494 17 6 0 -2.183961 7.277361 8.050534 18 6 0 -0.864694 7.031786 7.769192 19 6 0 2.980421 4.692409 11.260083 20 6 0 0.122872 6.437168 8.679379 21 6 0 -0.115371 6.360304 10.059257 22 6 0 0.815479 5.786655 10.908689 23 6 0 2.015171 5.282109 10.387267 24 6 0 2.268671 5.360106 9.011570 25 6 0 1.328037 5.933119 8.170862 26 6 0 0.069025 9.646631 2.734900 27 6 0 1.185427 9.289389 1.978352 28 6 0 1.299994 9.719856 0.665845 29 6 0 0.336213 10.505673 0.054439 30 6 0 -0.782279 10.869042 0.796883 31 6 0 -0.894949 10.438595 2.108466 32 1 0 4.000101 11.862403 6.079601 33 1 0 0.813035 12.606195 3.508466 34 1 0 0.897914 7.979762 5.329480 35 1 0 -2.211505 8.977332 4.142488 36 1 0 -2.733955 7.070014 8.957331 37 1 0 -1.029244 6.767007 10.479620 38 1 0 0.623769 5.734163 11.974938 39 1 0 3.197041 4.969444 8.608816 40 1 0 1.518876 5.987202 7.104926 41 1 0 1.958333 8.675360 2.423477 42 1 0 0.459794 10.823372 -0.974721 43 1 0 -1.569053 11.481931 0.371089 44 1 0 -0.941556 11.084400 4.839247 45 1 0 -0.251310 10.109635 6.148738 46 1 0 -0.485279 6.498875 3.638160 47 1 0 -2.260627 6.517192 3.635753 48 1 0 -1.365674 7.427305 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916345 0.000000 3 F 8.710051 5.418596 0.000000 4 O 4.634434 4.241110 4.792581 0.000000 5 N 5.441382 3.879045 5.595332 2.844284 0.000000 6 N 5.931239 5.179513 6.185443 3.081460 1.348543 7 N 7.626784 5.319512 5.638923 4.495723 2.190271 8 N 2.553702 5.260921 7.401870 2.757461 4.375183 9 N 9.342804 12.683419 13.135882 9.004153 10.161699 10 C 7.211644 5.837823 6.159965 4.060488 2.081029 11 C 6.590637 4.012427 5.246348 3.808670 1.344522 12 C 4.083905 3.009984 5.825426 2.419677 1.444825 13 C 4.031216 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002818 5.874927 2.437447 3.842885 15 C 3.712553 3.806205 5.595035 2.957310 5.049743 16 C 1.734623 4.225016 7.157537 2.930452 4.262398 17 C 1.713046 6.333862 9.519656 4.973065 5.919749 18 C 2.540638 6.346782 8.770158 4.068363 5.337646 19 C 8.183164 11.567599 12.236834 7.970190 9.162872 20 C 3.979676 7.629913 9.467179 4.744726 6.048312 21 C 4.695248 8.721893 10.824725 6.068906 7.046792 22 C 6.069246 9.946378 11.620026 6.954904 7.955397 23 C 6.759227 10.210639 11.198755 6.757107 7.996395 24 C 6.292589 9.301338 9.893020 5.599146 7.132034 25 C 4.977813 7.982404 8.956438 4.461177 6.108933 26 C 5.260876 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654734 28 C 7.588176 4.075548 1.343050 4.033168 4.670759 29 C 7.835388 3.614981 2.350891 4.945814 5.143072 30 C 6.922487 2.342247 3.607710 4.796000 4.704771 31 C 5.602179 1.352672 4.066159 3.684594 3.674989 32 H 7.998993 6.912939 6.801762 4.784027 3.123134 33 H 6.771941 3.404819 5.057489 4.299530 2.134907 34 H 4.096820 4.775337 5.736814 0.977314 3.240285 35 H 2.843563 2.286117 6.225201 3.355306 4.111166 36 H 2.447720 7.244504 10.599483 6.036816 6.843480 37 H 4.419107 8.734590 11.356633 6.573123 7.301704 38 H 6.765909 10.809653 12.669595 7.977209 8.806497 39 H 7.118193 9.739938 9.729649 5.785979 7.456423 40 H 4.921998 7.361040 7.944968 3.610146 5.607144 41 H 6.555294 4.510767 2.588742 2.249367 3.771510 42 H 8.869087 4.502731 2.595567 5.990168 6.112027 43 H 7.364206 2.554670 4.507669 5.765411 5.434782 44 H 4.146786 2.310693 6.149885 3.359350 2.072127 45 H 3.494263 3.840552 6.765632 2.719230 2.043496 46 H 4.204413 4.648736 5.471393 2.622363 5.176812 47 H 3.462220 4.386494 6.569987 3.940043 5.954573 48 H 4.608843 3.468014 4.877594 3.358147 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442332 6.430803 0.000000 9 N 9.176397 11.265847 7.627323 0.000000 10 C 1.320824 1.357194 5.736160 9.952898 0.000000 11 C 2.201439 1.321502 5.663105 11.335855 2.085608 12 C 2.431695 3.599830 3.369527 10.035434 3.470162 13 C 3.293627 4.409106 2.965391 10.001756 4.286426 14 C 4.606403 5.891175 2.475585 10.044272 5.723956 15 C 5.734112 6.925400 3.169169 10.357320 6.776803 16 C 4.710967 6.426968 1.304380 8.888125 5.982042 17 C 6.029215 8.036132 2.305425 7.756020 7.344981 18 C 5.241767 7.365723 1.377540 6.858430 6.547685 19 C 8.243830 10.390898 6.482208 1.162478 9.105195 20 C 5.630256 7.867196 2.461140 5.389747 6.854097 21 C 6.547408 8.799017 3.730684 4.829851 7.727809 22 C 7.270559 9.521309 4.875020 3.508336 8.343740 23 C 7.190372 9.401662 5.085704 2.591206 8.170501 24 C 6.363501 8.533065 4.248318 3.508903 7.345142 25 C 5.530865 7.727022 2.867746 4.831009 6.645780 26 C 4.018061 4.363504 4.421554 11.335317 4.647510 27 C 4.390302 4.473175 5.177618 11.501026 4.770017 28 C 5.474328 5.047074 6.526876 12.814198 5.615331 29 C 6.165999 5.501310 7.202012 13.905231 6.287921 30 C 5.907614 5.408150 6.683547 13.778275 6.194953 31 C 4.902420 4.858700 5.358713 12.559589 5.424178 32 H 2.100209 2.150289 6.357011 9.658133 1.081901 33 H 3.230214 2.148926 6.155777 12.279156 3.145715 34 H 3.253737 5.037956 1.905806 8.155856 4.394680 35 H 5.082964 6.123447 3.320573 10.941009 6.138305 36 H 6.899147 8.925815 3.349426 7.712844 8.199212 37 H 6.919569 9.124944 4.072016 5.633693 8.124317 38 H 8.103895 10.335504 5.833610 3.490935 9.145842 39 H 6.619794 8.676915 4.888211 3.492330 7.480844 40 H 5.115421 7.205913 2.520780 5.645356 6.206944 41 H 4.181876 4.544968 4.920269 10.692403 4.576208 42 H 7.113254 6.226650 8.275347 14.906668 7.112533 43 H 6.704500 6.077637 7.445160 14.691760 6.963769 44 H 3.259603 3.955541 4.080057 10.965156 4.116279 45 H 2.520744 4.186081 2.760405 9.208929 3.749355 46 H 5.634844 6.959456 2.985551 9.629288 6.662828 47 H 6.634149 7.914833 3.468623 10.540047 7.738670 48 H 6.076893 6.932248 4.175800 11.318449 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379863 1.552341 0.000000 14 C 4.787472 2.541636 1.563887 0.000000 15 C 5.883202 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965560 2.518997 1.503243 2.479219 17 C 7.206951 4.782678 4.811613 3.912248 4.669273 18 C 6.669424 4.379715 4.263869 3.667461 4.342953 19 C 10.374514 8.959076 8.918727 8.913583 9.256454 20 C 7.386169 5.359537 5.275983 4.929739 5.473936 21 C 8.379363 6.405318 6.522804 6.142204 6.763195 22 C 9.258843 7.483787 7.588389 7.339763 7.878745 23 C 9.256736 7.670924 7.619977 7.537285 7.927642 24 C 8.367880 6.824751 6.587837 6.593388 6.867896 25 C 7.390242 5.626466 5.332688 5.231830 5.558166 26 C 3.299750 2.514497 1.523586 2.534748 2.994844 27 C 3.724054 3.582628 2.532698 3.619726 3.661321 28 C 4.385395 4.722796 3.806958 4.766752 4.653913 29 C 4.687417 5.081946 4.350881 5.121835 5.093097 30 C 4.351608 4.392888 3.848361 4.420315 4.634202 31 C 3.660610 3.108406 2.562015 3.123686 3.613630 32 H 3.130601 4.456956 5.211540 6.628247 7.627539 33 H 1.081162 2.855912 3.585511 4.860580 5.904351 34 H 4.397169 2.661771 1.921872 2.470082 3.062071 35 H 4.899172 2.735814 2.167488 1.093491 2.153882 36 H 8.125448 5.740504 5.870898 4.948538 5.668869 37 H 8.625090 6.561767 6.816796 6.309114 7.040331 38 H 10.098501 8.346784 8.551237 8.271029 8.857026 39 H 8.615052 7.279953 6.928063 7.069140 7.210613 40 H 6.837188 5.136414 4.614058 4.607231 4.787244 41 H 4.018584 3.823988 2.724626 3.859938 3.813271 42 H 5.519597 6.129948 5.434746 6.172662 6.057188 43 H 4.996906 5.073693 4.697673 5.095518 5.347373 44 H 2.718986 1.091202 2.188456 2.810164 4.221127 45 H 3.299626 1.091391 2.176350 2.732538 4.175758 46 H 6.068717 4.220177 2.783012 2.168403 1.092503 47 H 6.834479 4.707049 3.511151 2.170146 1.092913 48 H 5.862984 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719455 3.025728 2.501354 3.715883 1.402402 22 C 5.975349 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428728 2.798542 24 C 5.541136 4.942205 3.762445 2.451167 2.423812 25 C 4.158061 3.762392 2.485251 3.716588 1.401812 26 C 3.860724 6.240622 5.749204 10.281016 6.755767 27 C 4.868256 7.229968 6.544739 10.512125 7.359889 28 C 6.122596 8.522756 7.897413 11.846389 8.739473 29 C 6.573672 8.983920 8.545612 12.897765 9.538755 30 C 5.869174 8.214642 7.958921 12.719563 9.088155 31 C 4.527890 6.852965 6.606897 11.479950 7.760431 32 H 6.768173 7.946685 7.060865 8.904267 7.157159 33 H 5.721260 7.616353 7.214056 11.287743 8.079082 34 H 2.423306 4.170786 3.155573 7.093348 3.768569 35 H 2.118879 4.261864 4.330361 9.796776 5.699572 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825932 2.737570 2.728297 4.581539 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183339 5.881610 4.632052 2.674488 3.407301 40 H 3.779802 4.033570 2.685854 4.591071 2.151789 41 H 4.885021 7.125782 6.264781 9.746495 6.893093 42 H 7.638027 10.050814 9.622183 13.915197 10.609145 43 H 6.515044 8.776696 8.662092 13.614900 9.866100 44 H 3.376751 5.133174 5.001417 9.872517 6.121796 45 H 2.554182 3.920937 3.532035 8.118884 4.475620 46 H 2.763856 4.791723 4.182508 8.565519 5.078144 47 H 2.689341 4.480405 4.393035 9.430208 5.579035 48 H 3.434343 5.703702 5.399226 10.233798 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029954 9.070140 9.021932 7.912606 6.702609 27 C 8.693253 9.599840 9.351825 8.128889 7.045003 28 C 10.076013 10.982744 10.710328 9.465563 8.406274 29 C 10.839022 11.845403 11.699225 10.509113 9.368473 30 C 10.323035 11.429441 11.446179 10.350737 9.120983 31 C 8.969687 10.100002 10.178246 9.135228 7.873603 32 H 7.940268 8.389078 8.111486 7.339902 6.831523 33 H 9.098678 10.063271 10.119549 9.214599 8.156783 34 H 5.100998 5.995339 5.840103 4.722220 3.528060 35 H 6.800791 8.069976 8.397423 7.540839 6.166309 36 H 2.928295 4.248916 5.272145 5.287059 4.290785 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393704 2.142599 1.084234 41 H 8.244080 9.036014 8.656750 7.381746 6.399186 42 H 11.916310 12.911640 12.736544 11.525854 10.407214 43 H 11.054630 12.213237 12.312931 11.263337 10.000944 44 H 7.088594 8.245689 8.555077 7.776977 6.541131 45 H 5.419236 6.517923 6.812274 6.091316 4.901694 46 H 6.433236 7.420230 7.299535 6.144474 4.914629 47 H 6.774079 7.930429 8.086459 7.124099 5.812646 48 H 7.825990 8.928259 8.927678 7.816085 6.534618 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616942 5.600271 6.417931 7.181043 7.194792 33 H 3.148170 3.671666 4.080267 4.070609 3.593802 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100528 36 H 7.294813 8.306223 9.593912 10.024529 9.210568 37 H 8.335413 9.139953 10.509750 11.159144 10.518701 38 H 10.049550 10.624822 12.009938 12.843220 12.381150 39 H 8.134092 8.165266 9.447539 10.583550 10.567239 40 H 5.881379 6.107159 7.445964 8.457224 8.301752 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991346 4.929890 4.986182 4.051229 45 H 3.459953 4.486551 5.711443 6.135349 5.431480 46 H 3.321370 3.651464 4.732502 5.438045 5.221056 47 H 4.004024 4.723066 5.635196 5.956288 5.402157 48 H 2.662845 3.187463 3.923784 4.232163 3.844613 31 32 33 34 35 31 C 0.000000 32 H 6.462094 0.000000 33 H 3.094463 4.161893 0.000000 34 H 4.431156 5.026047 4.972643 0.000000 35 H 2.829462 7.117590 4.766390 3.474561 0.000000 36 H 7.850875 8.751904 8.539354 5.213388 5.205144 37 H 9.141926 8.403424 9.278313 5.631044 6.814874 38 H 11.035645 9.149314 10.906044 7.019971 8.938914 39 H 9.429239 7.386117 9.487730 5.010194 8.078589 40 H 7.113794 6.459547 7.565963 2.740091 5.624291 41 H 3.368894 5.262442 4.235608 3.170677 4.520368 42 H 3.389605 7.960956 4.837582 6.929719 6.060489 43 H 2.135754 7.984193 4.096516 6.552614 4.572659 44 H 2.806493 5.154002 2.676832 3.641806 2.556947 45 H 4.104422 4.599073 3.786380 2.555045 3.024816 46 H 4.246079 7.405855 6.245141 2.639471 3.062180 47 H 4.424374 8.587223 6.821991 3.870943 2.512267 48 H 3.062526 7.870423 5.725301 3.736989 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707947 2.456664 0.000000 39 H 6.301632 4.959095 4.305496 0.000000 40 H 4.763450 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801639 10.082763 7.316189 5.416205 42 H 11.087533 12.242273 13.914762 11.558770 9.475805 43 H 9.723454 11.167108 13.133721 11.532054 9.223443 44 H 6.023836 7.103617 9.055019 8.290375 6.096593 45 H 4.826077 5.525838 7.338605 6.660681 4.587189 46 H 5.803130 6.868287 8.444918 6.372288 4.036944 47 H 5.371112 6.958249 8.858605 7.544071 5.157586 48 H 6.700436 8.105739 9.917370 8.081566 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986162 4.529483 0.000000 45 H 4.562590 7.194355 6.082834 1.772392 0.000000 46 H 3.490527 6.393207 6.056332 4.762125 4.404012 47 H 4.891516 6.870251 5.982052 4.903849 4.822665 48 H 3.550621 5.129058 4.541988 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592361574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000028 0.000010 -0.000016 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 1316. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1316. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2412 2234. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000024 0.000000585 0.000000253 2 9 0.000000344 0.000001064 0.000000624 3 9 -0.000000292 0.000000459 -0.000000057 4 8 -0.000000076 -0.000000015 -0.000000010 5 7 0.000000575 -0.000000198 0.000000630 6 7 0.000000515 -0.000000466 0.000000018 7 7 0.000001219 -0.000000340 0.000000609 8 7 -0.000000091 0.000000002 -0.000000147 9 7 -0.000000404 -0.000002064 -0.000001080 10 6 0.000000851 -0.000000628 0.000000355 11 6 0.000000728 -0.000000332 0.000000517 12 6 0.000000488 0.000000300 0.000000393 13 6 -0.000000049 0.000000352 0.000000139 14 6 -0.000000197 0.000000605 0.000000096 15 6 -0.000000558 0.000000832 -0.000000084 16 6 -0.000000218 0.000000394 0.000000140 17 6 -0.000000108 0.000000145 0.000000036 18 6 -0.000000147 -0.000000034 -0.000000291 19 6 -0.000000567 -0.000001606 -0.000001108 20 6 -0.000000201 -0.000000553 -0.000000411 21 6 -0.000000090 -0.000000745 -0.000000241 22 6 -0.000000124 -0.000001160 -0.000000526 23 6 -0.000000246 -0.000001361 -0.000000744 24 6 -0.000000395 -0.000001143 -0.000000626 25 6 -0.000000379 -0.000000720 -0.000000596 26 6 -0.000000001 0.000000552 0.000000244 27 6 -0.000000158 0.000000412 0.000000082 28 6 -0.000000200 0.000000677 0.000000079 29 6 -0.000000031 0.000000957 0.000000383 30 6 0.000000123 0.000001124 0.000000577 31 6 0.000000144 0.000000936 0.000000442 32 1 0.000000899 -0.000001029 0.000000248 33 1 0.000000800 0.000000273 0.000000639 34 1 -0.000000097 -0.000000155 -0.000000176 35 1 -0.000000009 0.000000857 0.000000343 36 1 -0.000000060 0.000000146 0.000000014 37 1 0.000000036 -0.000000606 -0.000000186 38 1 -0.000000088 -0.000001269 -0.000000560 39 1 -0.000000593 -0.000001252 -0.000000935 40 1 -0.000000452 -0.000000572 -0.000000569 41 1 -0.000000248 0.000000122 -0.000000122 42 1 -0.000000055 0.000001141 0.000000404 43 1 0.000000260 0.000001400 0.000000716 44 1 0.000000577 0.000000417 0.000000641 45 1 0.000000469 0.000000005 0.000000286 46 1 -0.000000675 0.000000526 -0.000000283 47 1 -0.000000670 0.000000987 -0.000000113 48 1 -0.000000574 0.000000976 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000056 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= -7.46D-11 DEPred=-2.39D-11 R= 3.12D+00 Trust test= 3.12D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.35998154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 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D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.686159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976625 6.695423 2 9 0 -1.994689 10.815165 2.800201 3 9 0 2.387065 9.360031 -0.035993 4 8 0 1.081029 8.426381 4.479689 5 7 0 1.111808 11.204128 5.090491 6 7 0 2.122533 10.931638 5.940640 7 7 0 2.691128 12.623233 4.552738 8 7 0 -0.489729 7.380870 6.490461 9 7 0 3.765546 4.212371 11.970361 10 6 0 3.042684 11.807408 5.578806 11 6 0 1.467819 12.209637 4.271988 12 6 0 -0.110348 10.433939 5.116215 13 6 0 -0.055252 9.193686 4.184281 14 6 0 -1.352909 8.342870 4.379063 15 6 0 -1.366171 7.118970 3.456170 16 6 0 -1.476042 7.894214 5.808498 17 6 0 -2.183968 7.277350 8.050532 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980433 4.692433 11.260083 20 6 0 0.122871 6.437171 8.679379 21 6 0 -0.115399 6.360246 10.059249 22 6 0 0.815454 5.786604 10.908681 23 6 0 2.015179 5.282125 10.387267 24 6 0 2.268705 5.360182 9.011579 25 6 0 1.328066 5.933188 8.170871 26 6 0 0.069018 9.646631 2.734898 27 6 0 1.185416 9.289380 1.978347 28 6 0 1.299982 9.719842 0.665839 29 6 0 0.336203 10.505665 0.054434 30 6 0 -0.782284 10.869044 0.796881 31 6 0 -0.894952 10.438600 2.108465 32 1 0 4.000110 11.862371 6.079629 33 1 0 0.813092 12.606160 3.508435 34 1 0 0.897907 7.979766 5.329480 35 1 0 -2.211511 8.977347 4.142498 36 1 0 -2.733964 7.069996 8.957326 37 1 0 -1.029299 6.766894 10.479608 38 1 0 0.623722 5.734064 11.974924 39 1 0 3.197100 4.969573 8.608831 40 1 0 1.518928 5.987317 7.104942 41 1 0 1.958318 8.675346 2.423472 42 1 0 0.459784 10.823361 -0.974726 43 1 0 -1.569054 11.481936 0.371088 44 1 0 -0.941545 11.084415 4.839242 45 1 0 -0.251312 10.109644 6.148735 46 1 0 -0.485298 6.498884 3.638157 47 1 0 -2.260646 6.517207 3.635760 48 1 0 -1.365697 7.427318 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916359 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441398 3.879052 5.595338 2.844276 0.000000 6 N 5.931242 5.179521 6.185472 3.081465 1.348543 7 N 7.626802 5.319528 5.638918 4.495701 2.190271 8 N 2.553702 5.260922 7.401866 2.757458 4.375173 9 N 9.342806 12.683416 13.135873 9.004148 10.161673 10 C 7.211651 5.837836 6.159988 4.060480 2.081029 11 C 6.590661 4.012440 5.246328 3.808644 1.344522 12 C 4.083924 3.009983 5.825427 2.419676 1.444825 13 C 4.031223 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874924 2.437448 3.842884 15 C 3.712542 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225021 7.157534 2.930452 4.262398 17 C 1.713046 6.333872 9.519653 4.973067 5.919761 18 C 2.540639 6.346788 8.770155 4.068363 5.337645 19 C 8.183165 11.567597 12.236826 7.970185 9.162849 20 C 3.979676 7.629916 9.467175 4.744725 6.048305 21 C 4.695247 8.721915 10.824738 6.068924 7.046828 22 C 6.069245 9.946395 11.620036 6.954918 7.955421 23 C 6.759229 10.210638 11.198748 6.757104 7.996376 24 C 6.292593 9.301321 9.892995 5.599122 7.131973 25 C 4.977816 7.982386 8.956413 4.461150 6.108871 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670766 29 C 7.835392 3.614981 2.350891 4.945813 5.143081 30 C 6.922494 2.342247 3.607710 4.796000 4.704779 31 C 5.602187 1.352672 4.066159 3.684594 3.674996 32 H 7.998995 6.912953 6.801798 4.784023 3.123134 33 H 6.771974 3.404833 5.057441 4.299498 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240274 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244515 10.599481 6.036819 6.843495 37 H 4.419104 8.734630 11.356662 6.573158 7.301778 38 H 6.765907 10.809681 12.669615 7.977232 8.806546 39 H 7.118197 9.739907 9.729607 5.785938 7.456328 40 H 4.922004 7.361006 7.944924 3.610088 5.607038 41 H 6.555292 4.510767 2.588742 2.249366 3.771512 42 H 8.869091 4.502731 2.595567 5.990168 6.112035 43 H 7.364216 2.554670 4.507669 5.765411 5.434792 44 H 4.146816 2.310692 6.149883 3.359350 2.072128 45 H 3.494280 3.840547 6.765635 2.719232 2.043495 46 H 4.204403 4.648733 5.471382 2.622365 5.176808 47 H 3.462202 4.386495 6.569981 3.940045 5.954571 48 H 4.608833 3.468010 4.877589 3.358153 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442316 6.430784 0.000000 9 N 9.176360 11.265793 7.627323 0.000000 10 C 1.320824 1.357194 5.736140 9.952844 0.000000 11 C 2.201438 1.321502 5.663091 11.335817 2.085608 12 C 2.431694 3.599831 3.369526 10.035426 3.470162 13 C 3.293633 4.409099 2.965389 10.001751 4.286427 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734116 6.925391 3.169174 10.357330 6.776801 16 C 4.710961 6.426964 1.304381 8.888125 5.982035 17 C 6.029214 8.036143 2.305425 7.756022 7.344982 18 C 5.241756 7.365715 1.377540 6.858431 6.547672 19 C 8.243795 10.390850 6.482208 1.162479 9.105145 20 C 5.630237 7.867177 2.461140 5.389748 6.854073 21 C 6.547435 8.799049 3.730690 4.829850 7.727835 22 C 7.270575 9.521326 4.875024 3.508335 8.343753 23 C 7.190342 9.401622 5.085705 2.591206 8.170458 24 C 6.363423 8.532971 4.248314 3.508903 7.345046 25 C 5.530787 7.726934 2.867741 4.831009 6.645689 26 C 4.018078 4.363503 4.421552 11.335311 4.647522 27 C 4.390326 4.473168 5.177614 11.501019 4.770033 28 C 5.474355 5.047073 6.526873 12.814190 5.615353 29 C 6.166023 5.501318 7.202010 13.905224 6.287945 30 C 5.907633 5.408163 6.683547 13.778269 6.194975 31 C 4.902435 4.858710 5.358713 12.559585 5.424194 32 H 2.100209 2.150289 6.356987 9.658066 1.081901 33 H 3.230214 2.148926 6.155768 12.279124 3.145715 34 H 3.253732 5.037931 1.905804 8.155852 4.394665 35 H 5.082962 6.123451 3.320573 10.941008 6.138306 36 H 6.899147 8.925831 3.349426 7.712849 8.199215 37 H 6.919636 9.125024 4.072026 5.633691 8.124389 38 H 8.103937 10.335553 5.833616 3.490935 9.145885 39 H 6.619680 8.676774 4.888205 3.492330 7.480701 40 H 5.115296 7.205774 2.520770 5.645355 6.206802 41 H 4.181900 4.544952 4.920264 10.692395 4.576221 42 H 7.113280 6.226661 8.275345 14.906661 7.112560 43 H 6.704517 6.077656 7.445160 14.691755 6.963791 44 H 3.259600 3.955548 4.080062 10.965152 4.116280 45 H 2.520737 4.186082 2.760404 9.208926 3.749351 46 H 5.634849 6.959439 2.985558 9.629301 6.662823 47 H 6.634149 7.914826 3.468628 10.540059 7.738668 48 H 6.076903 6.932242 4.175805 11.318460 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552342 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883191 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965566 2.518998 1.503243 2.479218 17 C 7.206969 4.782695 4.811619 3.912248 4.669266 18 C 6.669424 4.379724 4.263872 3.667462 4.342953 19 C 10.374480 8.959070 8.918724 8.913585 9.256464 20 C 7.386159 5.359541 5.275984 4.929740 5.473939 21 C 8.379400 6.405356 6.522825 6.142210 6.763191 22 C 9.258867 7.483815 7.588405 7.339769 7.878744 23 C 9.256709 7.670921 7.619975 7.537287 7.927650 24 C 8.367805 6.824717 6.587816 6.593385 6.867913 25 C 7.390171 5.626430 5.332664 5.231826 5.558183 26 C 3.299740 2.514497 1.523586 2.534748 2.994840 27 C 3.724035 3.582629 2.532698 3.619724 3.661315 28 C 4.385379 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420316 4.634198 31 C 3.660613 3.108405 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585494 4.860575 5.904334 34 H 4.397146 2.661771 1.921872 2.470083 3.062076 35 H 4.899177 2.735813 2.167488 1.093491 2.153882 36 H 8.125471 5.740523 5.870904 4.948537 5.668860 37 H 8.625172 6.561834 6.816834 6.309126 7.040321 38 H 10.098553 8.346830 8.551263 8.271037 8.857020 39 H 8.614937 7.279895 6.928027 7.069133 7.210635 40 H 6.837068 5.136343 4.614011 4.607222 4.787272 41 H 4.018558 3.823989 2.724626 3.859935 3.813266 42 H 5.519593 6.129948 5.434746 6.172661 6.057182 43 H 4.996916 5.073692 4.697673 5.095519 5.347370 44 H 2.718995 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068699 4.220178 2.783011 2.168403 1.092503 47 H 6.834471 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281012 6.755767 27 C 4.868254 7.229968 6.544737 10.512119 7.359886 28 C 6.122595 8.522756 7.897412 11.846382 8.739471 29 C 6.573672 8.983923 8.545613 12.897759 9.538754 30 C 5.869175 8.214648 7.958924 12.719558 9.088156 31 C 4.527893 6.852972 6.606901 11.479946 7.760432 32 H 6.768163 7.946679 7.060845 8.904204 7.157128 33 H 5.721264 7.616379 7.214062 11.287715 8.079078 34 H 2.423306 4.170788 3.155573 7.093344 3.768568 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939257 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746487 6.893088 42 H 7.638027 10.050816 9.622183 13.915190 10.609143 43 H 6.515047 8.776704 8.662096 13.614897 9.866102 44 H 3.376763 5.133200 5.001432 9.872515 6.121806 45 H 2.554185 3.920955 3.532045 8.118882 4.475627 46 H 2.763856 4.791716 4.182509 8.565531 5.078149 47 H 2.689339 4.480392 4.393032 9.430219 5.579037 48 H 3.434342 5.703695 5.399227 10.233808 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070155 9.021929 7.912584 6.702586 27 C 8.693269 9.599853 9.351820 8.128865 7.044978 28 C 10.076028 10.982757 10.710322 9.465539 8.406250 29 C 10.839039 11.845416 11.699220 10.509091 9.368451 30 C 10.323055 11.429456 11.446177 10.350717 9.120963 31 C 8.969707 10.100018 10.178244 9.135208 7.873583 32 H 7.940287 8.389083 8.111432 7.339792 6.831421 33 H 9.098720 10.063299 10.119527 9.214532 8.156719 34 H 5.101015 5.995352 5.840100 4.722198 3.528033 35 H 6.800798 8.069981 8.397423 7.540833 6.166304 36 H 2.928286 4.248912 5.272151 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036024 8.656744 7.381721 6.399159 42 H 11.916327 12.911653 12.736539 11.525832 10.407192 43 H 11.054650 12.213253 12.312929 11.263319 10.000926 44 H 7.088636 8.245722 8.555078 7.776949 6.541103 45 H 5.419279 6.517956 6.812274 6.091285 4.901659 46 H 6.433232 7.420230 7.299546 6.144496 4.914651 47 H 6.774064 7.930420 8.086467 7.124125 5.812673 48 H 7.825988 8.928260 8.927686 7.816100 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616958 5.600295 6.417963 7.181075 7.194819 33 H 3.148144 3.671624 4.080225 4.070580 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294818 8.306223 9.593912 10.024531 9.210574 37 H 8.335449 9.139985 10.509782 11.159178 10.518738 38 H 10.049575 10.624844 12.009961 12.843244 12.381176 39 H 8.134055 8.165226 9.447499 10.583513 10.567204 40 H 5.881335 6.107112 7.445920 8.457184 8.301715 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431478 46 H 3.321364 3.651455 4.732491 5.438035 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662842 3.187460 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462113 0.000000 33 H 3.094453 4.161893 0.000000 34 H 4.431156 5.026033 4.972617 0.000000 35 H 2.829465 7.117590 4.766397 3.474561 0.000000 36 H 7.850882 8.751900 8.539387 5.213390 5.205143 37 H 9.141964 8.403491 9.278399 5.631075 6.814888 38 H 11.035671 9.149352 10.906099 7.019991 8.938922 39 H 9.429205 7.385956 9.487623 5.010159 8.078580 40 H 7.113756 6.459395 7.565854 2.740034 5.624281 41 H 3.368894 5.262464 4.235562 3.170676 4.520368 42 H 3.389605 7.960992 4.837554 6.929719 6.060492 43 H 2.135754 7.984220 4.096516 6.552614 4.572663 44 H 2.806491 5.154002 2.676846 3.641808 2.556952 45 H 4.104420 4.599067 3.786387 2.555047 3.024808 46 H 4.246073 7.405854 6.245115 2.639478 3.062180 47 H 4.424373 8.587220 6.821981 3.870947 2.512267 48 H 3.062521 7.870431 5.725281 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763467 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801669 10.082783 7.316146 5.416154 42 H 11.087535 12.242306 13.914786 11.558733 9.475766 43 H 9.723462 11.167145 13.133747 11.532021 9.223409 44 H 6.023864 7.103690 9.055069 8.290324 6.096535 45 H 4.826096 5.525912 7.338656 6.660627 4.587120 46 H 5.803122 6.868276 8.444913 6.372319 4.036982 47 H 5.371096 6.958219 8.858586 7.544110 5.157634 48 H 6.700427 8.105733 9.917367 8.081586 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490517 6.393197 6.056326 4.762128 4.404014 47 H 4.891510 6.870246 5.982050 4.903855 4.822663 48 H 3.550619 5.129052 4.541982 4.412032 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596354395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000029 -0.000011 0.000017 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 0.000000627 0.000000178 2 9 0.000000296 0.000001070 0.000000659 3 9 -0.000000357 0.000000506 -0.000000042 4 8 -0.000000192 0.000000004 -0.000000160 5 7 0.000000788 -0.000000037 0.000000224 6 7 0.000000714 -0.000000568 0.000000451 7 7 0.000000666 -0.000000434 0.000000329 8 7 -0.000000324 0.000000038 -0.000000063 9 7 -0.000000479 -0.000002031 -0.000001146 10 6 0.000000800 -0.000000877 0.000000404 11 6 0.000000810 0.000000125 0.000000624 12 6 0.000000447 0.000000063 0.000000392 13 6 0.000000157 0.000000326 0.000000186 14 6 -0.000000102 0.000000625 0.000000155 15 6 -0.000000530 0.000000746 -0.000000098 16 6 0.000000002 0.000000375 0.000000012 17 6 0.000000015 0.000000166 0.000000022 18 6 -0.000000119 -0.000000190 -0.000000104 19 6 -0.000000282 -0.000001791 -0.000000853 20 6 -0.000000226 -0.000000507 -0.000000313 21 6 -0.000000073 -0.000000717 -0.000000442 22 6 -0.000000151 -0.000001079 -0.000000568 23 6 -0.000000419 -0.000001269 -0.000000764 24 6 -0.000000505 -0.000001117 -0.000000860 25 6 -0.000000381 -0.000000772 -0.000000519 26 6 0.000000037 0.000000564 0.000000213 27 6 -0.000000146 0.000000428 0.000000041 28 6 -0.000000130 0.000000577 0.000000164 29 6 -0.000000030 0.000001010 0.000000331 30 6 0.000000133 0.000001133 0.000000509 31 6 0.000000165 0.000000896 0.000000492 32 1 0.000000922 -0.000001020 0.000000257 33 1 0.000000888 0.000000200 0.000000755 34 1 -0.000000198 -0.000000078 -0.000000140 35 1 -0.000000024 0.000000900 0.000000318 36 1 -0.000000002 0.000000118 0.000000064 37 1 0.000000044 -0.000000542 -0.000000186 38 1 -0.000000046 -0.000001255 -0.000000526 39 1 -0.000000581 -0.000001310 -0.000000908 40 1 -0.000000495 -0.000000609 -0.000000581 41 1 -0.000000270 0.000000169 -0.000000141 42 1 -0.000000044 0.000001136 0.000000404 43 1 0.000000234 0.000001405 0.000000727 44 1 0.000000585 0.000000444 0.000000542 45 1 0.000000456 0.000000043 0.000000388 46 1 -0.000000701 0.000000551 -0.000000294 47 1 -0.000000696 0.000000973 -0.000000111 48 1 -0.000000571 0.000000985 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000599 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 0.000000046 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= 5.05D-11 DEPred=-2.69D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.45656107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 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0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.315091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976632 6.695423 2 9 0 -1.994689 10.815156 2.800200 3 9 0 2.387077 9.360047 -0.035988 4 8 0 1.081034 8.426380 4.479690 5 7 0 1.111799 11.204134 5.090490 6 7 0 2.122535 10.931645 5.940625 7 7 0 2.691097 12.623264 4.552740 8 7 0 -0.489726 7.380863 6.490459 9 7 0 3.765534 4.212347 11.970361 10 6 0 3.042674 11.807429 5.578793 11 6 0 1.467790 12.209659 4.271998 12 6 0 -0.110350 10.433934 5.116217 13 6 0 -0.055247 9.193683 4.184281 14 6 0 -1.352902 8.342863 4.379060 15 6 0 -1.366157 7.118962 3.456169 16 6 0 -1.476038 7.894209 5.808496 17 6 0 -2.183963 7.277358 8.050534 18 6 0 -0.864695 7.031786 7.769193 19 6 0 2.980423 4.692414 11.260084 20 6 0 0.122872 6.437168 8.679380 21 6 0 -0.115380 6.360285 10.059255 22 6 0 0.815470 5.786638 10.908687 23 6 0 2.015173 5.282113 10.387267 24 6 0 2.268681 5.360129 9.011573 25 6 0 1.328046 5.933140 8.170865 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185424 9.289386 1.978350 28 6 0 1.299990 9.719851 0.665843 29 6 0 0.336209 10.505670 0.054437 30 6 0 -0.782281 10.869042 0.796882 31 6 0 -0.894950 10.438596 2.108466 32 1 0 4.000105 11.862395 6.079607 33 1 0 0.813050 12.606186 3.508457 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977336 4.142491 36 1 0 -2.733957 7.070009 8.957330 37 1 0 -1.029262 6.766971 10.479616 38 1 0 0.623753 5.734130 11.974934 39 1 0 3.197059 4.969484 8.608822 40 1 0 1.518893 5.987239 7.104932 41 1 0 1.958329 8.675356 2.423475 42 1 0 0.459790 10.823368 -0.974723 43 1 0 -1.569054 11.481932 0.371089 44 1 0 -0.941552 11.084404 4.839245 45 1 0 -0.251309 10.109638 6.148737 46 1 0 -0.485284 6.498878 3.638160 47 1 0 -2.260632 6.517196 3.635756 48 1 0 -1.365680 7.427309 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441387 3.879046 5.595334 2.844282 0.000000 6 N 5.931241 5.179515 6.185451 3.081462 1.348543 7 N 7.626789 5.319516 5.638922 4.495717 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375180 9 N 9.342804 12.683418 13.135881 9.004153 10.161694 10 C 7.211647 5.837826 6.159972 4.060486 2.081029 11 C 6.590644 4.012429 5.246344 3.808663 1.344522 12 C 4.083910 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712550 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225017 7.157536 2.930452 4.262398 17 C 1.713046 6.333864 9.519655 4.973066 5.919753 18 C 2.540638 6.346783 8.770158 4.068364 5.337647 19 C 8.183164 11.567599 12.236834 7.970189 9.162868 20 C 3.979676 7.629914 9.467179 4.744726 6.048311 21 C 4.695248 8.721900 10.824730 6.068912 7.046806 22 C 6.069246 9.946383 11.620031 6.954909 7.955407 23 C 6.759228 10.210639 11.198755 6.757107 7.996392 24 C 6.292590 9.301333 9.893014 5.599140 7.132017 25 C 4.977814 7.982398 8.956432 4.461169 6.108916 26 C 5.260877 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670761 29 C 7.835389 3.614981 2.350891 4.945814 5.143075 30 C 6.922488 2.342247 3.607710 4.796000 4.704773 31 C 5.602181 1.352672 4.066159 3.684594 3.674991 32 H 7.998995 6.912942 6.801772 4.784026 3.123134 33 H 6.771950 3.404822 5.057477 4.299522 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240282 35 H 2.843563 2.286118 6.225200 3.355306 4.111166 36 H 2.447720 7.244507 10.599483 6.036817 6.843485 37 H 4.419105 8.734602 11.356643 6.573135 7.301729 38 H 6.765909 10.809662 12.669603 7.977217 8.806515 39 H 7.118194 9.739929 9.729638 5.785967 7.456396 40 H 4.922000 7.361030 7.944955 3.610128 5.607112 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364208 2.554670 4.507669 5.765411 5.434785 44 H 4.146795 2.310692 6.149885 3.359350 2.072127 45 H 3.494269 3.840550 6.765633 2.719230 2.043495 46 H 4.204410 4.648735 5.471390 2.622363 5.176811 47 H 3.462214 4.386495 6.569985 3.940044 5.954572 48 H 4.608840 3.468013 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442328 6.430798 0.000000 9 N 9.176389 11.265835 7.627323 0.000000 10 C 1.320824 1.357194 5.736155 9.952886 0.000000 11 C 2.201438 1.321502 5.663101 11.335847 2.085608 12 C 2.431695 3.599830 3.369527 10.035433 3.470162 13 C 3.293629 4.409104 2.965391 10.001755 4.286426 14 C 4.606402 5.891174 2.475585 10.044272 5.723955 15 C 5.734113 6.925397 3.169170 10.357323 6.776802 16 C 4.710966 6.426967 1.304380 8.888125 5.982040 17 C 6.029216 8.036136 2.305425 7.756020 7.344983 18 C 5.241765 7.365722 1.377540 6.858430 6.547683 19 C 8.243823 10.390888 6.482208 1.162479 9.105184 20 C 5.630253 7.867192 2.461140 5.389747 6.854092 21 C 6.547419 8.799030 3.730686 4.829851 7.727821 22 C 7.270567 9.521318 4.875021 3.508336 8.343748 23 C 7.190366 9.401654 5.085704 2.591206 8.170492 24 C 6.363479 8.533039 4.248317 3.508903 7.345116 25 C 5.530843 7.726998 2.867745 4.831009 6.645755 26 C 4.018066 4.363504 4.421554 11.335316 4.647513 27 C 4.390309 4.473173 5.177617 11.501025 4.770022 28 C 5.474336 5.047074 6.526876 12.814197 5.615337 29 C 6.166006 5.501312 7.202011 13.905230 6.287928 30 C 5.907620 5.408153 6.683547 13.778274 6.194959 31 C 4.902424 4.858702 5.358713 12.559589 5.424182 32 H 2.100209 2.150289 6.357005 9.658118 1.081901 33 H 3.230214 2.148926 6.155775 12.279150 3.145715 34 H 3.253736 5.037949 1.905806 8.155856 4.394676 35 H 5.082963 6.123448 3.320573 10.941009 6.138305 36 H 6.899149 8.925821 3.349426 7.712845 8.199215 37 H 6.919593 9.124972 4.072019 5.633692 8.124343 38 H 8.103912 10.335523 5.833612 3.490935 9.145860 39 H 6.619761 8.676874 4.888210 3.492330 7.480803 40 H 5.115383 7.205871 2.520777 5.645355 6.206902 41 H 4.181883 4.544964 4.920268 10.692402 4.576212 42 H 7.113261 6.226653 8.275347 14.906668 7.112541 43 H 6.704504 6.077642 7.445160 14.691760 6.963775 44 H 3.259602 3.955543 4.080058 10.965156 4.116279 45 H 2.520742 4.186081 2.760404 9.208929 3.749354 46 H 5.634846 6.959451 2.985553 9.629291 6.662826 47 H 6.634149 7.914831 3.468624 10.540050 7.738670 48 H 6.076896 6.932246 4.175802 11.318452 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206957 4.782683 4.811615 3.912248 4.669271 18 C 6.669425 4.379718 4.263871 3.667461 4.342953 19 C 10.374507 8.959075 8.918727 8.913584 9.256457 20 C 7.386167 5.359539 5.275984 4.929739 5.473937 21 C 8.379376 6.405331 6.522811 6.142206 6.763193 22 C 9.258854 7.483797 7.588394 7.339765 7.878744 23 C 9.256730 7.670925 7.619977 7.537286 7.927644 24 C 8.367859 6.824741 6.587831 6.593387 6.867901 25 C 7.390222 5.626456 5.332681 5.231829 5.558171 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724049 3.582629 2.532698 3.619726 3.661319 28 C 4.385391 4.722796 3.806959 4.766751 4.653911 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420315 4.634201 31 C 3.660611 3.108406 2.562015 3.123686 3.613629 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585506 4.860578 5.904346 34 H 4.397163 2.661771 1.921872 2.470082 3.062072 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125455 5.740510 5.870900 4.948538 5.668866 37 H 8.625118 6.561789 6.816808 6.309118 7.040327 38 H 10.098520 8.346800 8.551246 8.271031 8.857023 39 H 8.615019 7.279935 6.928052 7.069138 7.210619 40 H 6.837152 5.136392 4.614044 4.607228 4.787253 41 H 4.018577 3.823988 2.724626 3.859937 3.813270 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996908 5.073693 4.697673 5.095518 5.347372 44 H 2.718988 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068712 4.220177 2.783011 2.168403 1.092503 47 H 6.834477 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715883 1.402402 22 C 5.975350 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485251 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281016 6.755768 27 C 4.868256 7.229968 6.544739 10.512125 7.359889 28 C 6.122596 8.522756 7.897413 11.846389 8.739473 29 C 6.573672 8.983921 8.545613 12.897765 9.538755 30 C 5.869174 8.214644 7.958922 12.719563 9.088156 31 C 4.527891 6.852967 6.606898 11.479950 7.760431 32 H 6.768171 7.946685 7.060861 8.904253 7.157153 33 H 5.721261 7.616361 7.214058 11.287737 8.079082 34 H 2.423306 4.170787 3.155574 7.093348 3.768569 35 H 2.118879 4.261864 4.330361 9.796776 5.699573 36 H 3.489531 1.080632 2.215237 6.603770 2.939255 37 H 4.825934 2.737566 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881612 4.632052 2.674489 3.407301 40 H 3.779800 4.033573 2.685854 4.591071 2.151789 41 H 4.885021 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050815 9.622183 13.915196 10.609145 43 H 6.515044 8.776698 8.662093 13.614900 9.866101 44 H 3.376754 5.133182 5.001421 9.872517 6.121800 45 H 2.554183 3.920943 3.532038 8.118884 4.475623 46 H 2.763856 4.791721 4.182508 8.565522 5.078145 47 H 2.689340 4.480401 4.393033 9.430210 5.579035 48 H 3.434342 5.703700 5.399226 10.233801 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029960 9.070145 9.021932 7.912600 6.702602 27 C 8.693259 9.599845 9.351824 8.128883 7.044996 28 C 10.076019 10.982750 10.710327 9.465557 8.406267 29 C 10.839028 11.845408 11.699224 10.509107 9.368467 30 C 10.323042 11.429446 11.446179 10.350732 9.120978 31 C 8.969693 10.100007 10.178246 9.135222 7.873597 32 H 7.940279 8.389085 8.111474 7.339872 6.831495 33 H 9.098693 10.063282 10.119545 9.214580 8.156764 34 H 5.101004 5.995344 5.840103 4.722214 3.528052 35 H 6.800793 8.069978 8.397423 7.540837 6.166308 36 H 2.928292 4.248914 5.272147 5.287062 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244086 9.036019 8.656750 7.381740 6.399179 42 H 11.916316 12.911645 12.736544 11.525848 10.407208 43 H 11.054637 12.213243 12.312931 11.263332 10.000939 44 H 7.088608 8.245700 8.555078 7.776969 6.541123 45 H 5.419250 6.517935 6.812275 6.091307 4.901683 46 H 6.433234 7.420230 7.299538 6.144481 4.914635 47 H 6.774073 7.930425 8.086460 7.124107 5.812654 48 H 7.825989 8.928258 8.927680 7.816089 6.534622 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616946 5.600278 6.417940 7.181052 7.194799 33 H 3.148163 3.671655 4.080257 4.070602 3.593798 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335425 9.139964 10.509761 11.159155 10.518713 38 H 10.049559 10.624830 12.009947 12.843229 12.381159 39 H 8.134082 8.165255 9.447528 10.583540 10.567229 40 H 5.881366 6.107145 7.445951 8.457212 8.301741 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732498 5.438042 5.221054 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462099 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026043 4.972636 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850877 8.751905 8.539364 5.213389 5.205144 37 H 9.141938 8.403450 9.278341 5.631054 6.814878 38 H 11.035654 9.149332 10.906063 7.019978 8.938917 39 H 9.429229 7.386071 9.487699 5.010184 8.078587 40 H 7.113782 6.459502 7.565931 2.740074 5.624288 41 H 3.368894 5.262449 4.235596 3.170677 4.520368 42 H 3.389605 7.960965 4.837575 6.929719 6.060490 43 H 2.135754 7.984200 4.096516 6.552613 4.572660 44 H 2.806492 5.154002 2.676835 3.641806 2.556948 45 H 4.104422 4.599071 3.786382 2.555045 3.024814 46 H 4.246077 7.405855 6.245134 2.639473 3.062180 47 H 4.424374 8.587222 6.821988 3.870944 2.512267 48 H 3.062525 7.870425 5.725296 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305466 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301636 4.959095 4.305496 0.000000 40 H 4.763455 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801650 10.082771 7.316177 5.416190 42 H 11.087533 12.242284 13.914771 11.558760 9.475794 43 H 9.723456 11.167119 13.133729 11.532045 9.223433 44 H 6.023845 7.103640 9.055035 8.290360 6.096575 45 H 4.826084 5.525862 7.338623 6.660664 4.587167 46 H 5.803128 6.868283 8.444916 6.372297 4.036955 47 H 5.371106 6.958238 8.858598 7.544083 5.157601 48 H 6.700433 8.105737 9.917368 8.081572 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490524 6.393205 6.056330 4.762125 4.404013 47 H 4.891514 6.870249 5.982051 4.903850 4.822664 48 H 3.550620 5.129056 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592842614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000018 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3591 1032. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000038 0.000000575 0.000000263 2 9 0.000000318 0.000001072 0.000000636 3 9 -0.000000307 0.000000470 -0.000000050 4 8 -0.000000056 -0.000000024 -0.000000055 5 7 0.000000460 -0.000000250 0.000000552 6 7 0.000000624 -0.000000480 0.000000126 7 7 0.000001179 -0.000000444 0.000000689 8 7 -0.000000097 0.000000016 -0.000000219 9 7 -0.000000433 -0.000002043 -0.000001107 10 6 0.000000869 -0.000000539 0.000000251 11 6 0.000000851 -0.000000193 0.000000536 12 6 0.000000434 0.000000247 0.000000390 13 6 -0.000000050 0.000000337 0.000000138 14 6 -0.000000191 0.000000628 0.000000120 15 6 -0.000000555 0.000000824 -0.000000077 16 6 -0.000000187 0.000000392 0.000000086 17 6 -0.000000149 0.000000157 0.000000026 18 6 -0.000000184 -0.000000057 -0.000000175 19 6 -0.000000478 -0.000001667 -0.000001027 20 6 -0.000000191 -0.000000558 -0.000000373 21 6 -0.000000123 -0.000000728 -0.000000279 22 6 -0.000000149 -0.000001144 -0.000000533 23 6 -0.000000262 -0.000001356 -0.000000731 24 6 -0.000000400 -0.000001140 -0.000000682 25 6 -0.000000382 -0.000000716 -0.000000612 26 6 -0.000000001 0.000000560 0.000000247 27 6 -0.000000147 0.000000414 0.000000063 28 6 -0.000000197 0.000000667 0.000000095 29 6 -0.000000027 0.000000961 0.000000384 30 6 0.000000141 0.000001122 0.000000545 31 6 0.000000153 0.000000929 0.000000449 32 1 0.000000855 -0.000001040 0.000000230 33 1 0.000000777 0.000000264 0.000000633 34 1 -0.000000108 -0.000000155 -0.000000151 35 1 -0.000000008 0.000000860 0.000000340 36 1 -0.000000030 0.000000146 0.000000006 37 1 0.000000053 -0.000000594 -0.000000189 38 1 -0.000000081 -0.000001261 -0.000000540 39 1 -0.000000583 -0.000001270 -0.000000937 40 1 -0.000000462 -0.000000579 -0.000000579 41 1 -0.000000243 0.000000125 -0.000000122 42 1 -0.000000054 0.000001138 0.000000410 43 1 0.000000254 0.000001400 0.000000722 44 1 0.000000576 0.000000432 0.000000618 45 1 0.000000470 0.000000006 0.000000320 46 1 -0.000000674 0.000000526 -0.000000284 47 1 -0.000000671 0.000000990 -0.000000112 48 1 -0.000000573 0.000000981 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000598 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 0.000000042 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= -3.46D-11 DEPred=-1.32D-11 R= 2.63D+00 Trust test= 2.63D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.93781867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00244 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000025 0.000004 NO Predicted change in Energy=-1.155193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976626 6.695423 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387066 9.360032 -0.035993 4 8 0 1.081029 8.426380 4.479689 5 7 0 1.111808 11.204128 5.090491 6 7 0 2.122533 10.931639 5.940639 7 7 0 2.691126 12.623235 4.552738 8 7 0 -0.489729 7.380870 6.490461 9 7 0 3.765545 4.212369 11.970361 10 6 0 3.042684 11.807410 5.578804 11 6 0 1.467817 12.209638 4.271989 12 6 0 -0.110348 10.433938 5.116215 13 6 0 -0.055251 9.193685 4.184281 14 6 0 -1.352908 8.342869 4.379062 15 6 0 -1.366170 7.118970 3.456170 16 6 0 -1.476042 7.894213 5.808498 17 6 0 -2.183968 7.277350 8.050532 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980432 4.692431 11.260084 20 6 0 0.122871 6.437171 8.679379 21 6 0 -0.115398 6.360248 10.059250 22 6 0 0.815455 5.786605 10.908681 23 6 0 2.015178 5.282124 10.387267 24 6 0 2.268704 5.360179 9.011579 25 6 0 1.328065 5.933186 8.170870 26 6 0 0.069018 9.646631 2.734898 27 6 0 1.185416 9.289380 1.978348 28 6 0 1.299982 9.719843 0.665839 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782284 10.869044 0.796881 31 6 0 -0.894952 10.438600 2.108466 32 1 0 4.000111 11.862372 6.079626 33 1 0 0.813088 12.606162 3.508436 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733964 7.069997 8.957326 37 1 0 -1.029298 6.766898 10.479608 38 1 0 0.623723 5.734067 11.974924 39 1 0 3.197098 4.969569 8.608831 40 1 0 1.518926 5.987313 7.104941 41 1 0 1.958319 8.675347 2.423472 42 1 0 0.459784 10.823361 -0.974726 43 1 0 -1.569054 11.481936 0.371088 44 1 0 -0.941545 11.084414 4.839242 45 1 0 -0.251311 10.109644 6.148735 46 1 0 -0.485298 6.498883 3.638157 47 1 0 -2.260646 6.517206 3.635760 48 1 0 -1.365696 7.427318 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916358 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441398 3.879052 5.595338 2.844276 0.000000 6 N 5.931243 5.179521 6.185470 3.081465 1.348543 7 N 7.626802 5.319527 5.638918 4.495702 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375173 9 N 9.342806 12.683416 13.135874 9.004148 10.161675 10 C 7.211652 5.837835 6.159987 4.060481 2.081029 11 C 6.590660 4.012439 5.246330 3.808646 1.344522 12 C 4.083923 3.009983 5.825427 2.419677 1.444825 13 C 4.031223 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712542 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225021 7.157534 2.930452 4.262398 17 C 1.713046 6.333872 9.519654 4.973067 5.919761 18 C 2.540639 6.346787 8.770155 4.068364 5.337646 19 C 8.183165 11.567597 12.236826 7.970185 9.162850 20 C 3.979676 7.629916 9.467175 4.744725 6.048305 21 C 4.695247 8.721915 10.824738 6.068924 7.046827 22 C 6.069245 9.946394 11.620036 6.954918 7.955421 23 C 6.759229 10.210638 11.198749 6.757104 7.996377 24 C 6.292592 9.301322 9.892996 5.599123 7.131976 25 C 4.977816 7.982387 8.956415 4.461151 6.108874 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143080 30 C 6.922494 2.342247 3.607710 4.796000 4.704779 31 C 5.602187 1.352672 4.066159 3.684594 3.674995 32 H 7.998996 6.912952 6.801795 4.784023 3.123134 33 H 6.771973 3.404832 5.057444 4.299500 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244515 10.599481 6.036819 6.843494 37 H 4.419104 8.734629 11.356661 6.573157 7.301776 38 H 6.765907 10.809680 12.669615 7.977232 8.806545 39 H 7.118197 9.739908 9.729609 5.785940 7.456332 40 H 4.922004 7.361007 7.944926 3.610090 5.607042 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869091 4.502731 2.595567 5.990168 6.112035 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146815 2.310692 6.149883 3.359350 2.072128 45 H 3.494280 3.840547 6.765635 2.719232 2.043495 46 H 4.204403 4.648733 5.471382 2.622365 5.176808 47 H 3.462203 4.386494 6.569981 3.940045 5.954571 48 H 4.608833 3.468010 4.877589 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442317 6.430786 0.000000 9 N 9.176362 11.265797 7.627323 0.000000 10 C 1.320824 1.357194 5.736141 9.952847 0.000000 11 C 2.201438 1.321502 5.663092 11.335820 2.085608 12 C 2.431695 3.599831 3.369526 10.035426 3.470162 13 C 3.293633 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925391 3.169174 10.357330 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029215 8.036143 2.305425 7.756022 7.344983 18 C 5.241757 7.365716 1.377540 6.858431 6.547673 19 C 8.243797 10.390853 6.482208 1.162479 9.105149 20 C 5.630239 7.867178 2.461140 5.389748 6.854075 21 C 6.547435 8.799049 3.730690 4.829850 7.727836 22 C 7.270576 9.521327 4.875024 3.508335 8.343754 23 C 7.190344 9.401625 5.085705 2.591206 8.170461 24 C 6.363427 8.532976 4.248314 3.508903 7.345050 25 C 5.530791 7.726939 2.867741 4.831009 6.645693 26 C 4.018077 4.363503 4.421552 11.335312 4.647521 27 C 4.390325 4.473168 5.177614 11.501019 4.770032 28 C 5.474353 5.047073 6.526873 12.814191 5.615351 29 C 6.166022 5.501317 7.202010 13.905224 6.287944 30 C 5.907632 5.408162 6.683547 13.778270 6.194973 31 C 4.902434 4.858709 5.358713 12.559585 5.424193 32 H 2.100209 2.150289 6.356989 9.658071 1.081901 33 H 3.230214 2.148926 6.155768 12.279126 3.145715 34 H 3.253733 5.037933 1.905804 8.155852 4.394666 35 H 5.082962 6.123450 3.320573 10.941008 6.138306 36 H 6.899148 8.925830 3.349426 7.712849 8.199216 37 H 6.919635 9.125022 4.072026 5.633691 8.124388 38 H 8.103937 10.335553 5.833616 3.490935 9.145885 39 H 6.619684 8.676780 4.888206 3.492330 7.480707 40 H 5.115301 7.205779 2.520770 5.645355 6.206808 41 H 4.181899 4.544953 4.920265 10.692396 4.576220 42 H 7.113278 6.226659 8.275345 14.906661 7.112558 43 H 6.704516 6.077655 7.445160 14.691756 6.963790 44 H 3.259600 3.955547 4.080062 10.965152 4.116279 45 H 2.520738 4.186082 2.760404 9.208926 3.749351 46 H 5.634849 6.959440 2.985558 9.629301 6.662824 47 H 6.634150 7.914827 3.468628 10.540059 7.738668 48 H 6.076902 6.932242 4.175805 11.318459 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669424 4.379723 4.263872 3.667462 4.342953 19 C 10.374482 8.959070 8.918724 8.913585 9.256463 20 C 7.386160 5.359541 5.275984 4.929740 5.473939 21 C 8.379399 6.405354 6.522824 6.142210 6.763191 22 C 9.258867 7.483814 7.588404 7.339769 7.878744 23 C 9.256711 7.670921 7.619975 7.537287 7.927650 24 C 8.367809 6.824718 6.587817 6.593385 6.867912 25 C 7.390174 5.626431 5.332665 5.231826 5.558182 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724036 3.582629 2.532698 3.619724 3.661316 28 C 4.385380 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420316 4.634198 31 C 3.660613 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585495 4.860575 5.904335 34 H 4.397148 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668861 37 H 8.625170 6.561832 6.816833 6.309126 7.040321 38 H 10.098552 8.346828 8.551262 8.271036 8.857020 39 H 8.614942 7.279897 6.928028 7.069134 7.210635 40 H 6.837073 5.136345 4.614013 4.607222 4.787271 41 H 4.018560 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996915 5.073692 4.697673 5.095519 5.347370 44 H 2.718995 1.091202 2.188458 2.810169 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281012 6.755767 27 C 4.868255 7.229968 6.544738 10.512119 7.359886 28 C 6.122595 8.522756 7.897412 11.846383 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214648 7.958924 12.719559 9.088156 31 C 4.527892 6.852972 6.606900 11.479946 7.760432 32 H 6.768164 7.946680 7.060847 8.904209 7.157130 33 H 5.721264 7.616378 7.214061 11.287717 8.079078 34 H 2.423306 4.170788 3.155573 7.093344 3.768568 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609144 43 H 6.515047 8.776704 8.662096 13.614897 9.866102 44 H 3.376762 5.133199 5.001431 9.872515 6.121806 45 H 2.554185 3.920954 3.532045 8.118882 4.475626 46 H 2.763856 4.791716 4.182509 8.565531 5.078149 47 H 2.689339 4.480392 4.393032 9.430218 5.579037 48 H 3.434342 5.703696 5.399227 10.233808 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070154 9.021929 7.912585 6.702587 27 C 8.693268 9.599852 9.351820 8.128867 7.044979 28 C 10.076028 10.982756 10.710323 9.465540 8.406251 29 C 10.839038 11.845416 11.699221 10.509092 9.368452 30 C 10.323054 11.429455 11.446177 10.350718 9.120964 31 C 8.969706 10.100017 10.178244 9.135209 7.873584 32 H 7.940289 8.389085 8.111436 7.339797 6.831426 33 H 9.098719 10.063299 10.119529 9.214535 8.156721 34 H 5.101014 5.995351 5.840101 4.722199 3.528034 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287070 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036024 8.656744 7.381722 6.399160 42 H 11.916326 12.911653 12.736540 11.525833 10.407193 43 H 11.054649 12.213253 12.312929 11.263319 10.000927 44 H 7.088635 8.245721 8.555078 7.776950 6.541103 45 H 5.419277 6.517955 6.812274 6.091286 4.901660 46 H 6.433232 7.420230 7.299546 6.144496 4.914650 47 H 6.774064 7.930420 8.086467 7.124124 5.812672 48 H 7.825989 8.928260 8.927686 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616957 5.600293 6.417961 7.181073 7.194817 33 H 3.148146 3.671626 4.080228 4.070581 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294818 8.306223 9.593913 10.024531 9.210574 37 H 8.335448 9.139984 10.509781 11.159177 10.518737 38 H 10.049574 10.624844 12.009960 12.843243 12.381175 39 H 8.134057 8.165228 9.447501 10.583514 10.567206 40 H 5.881337 6.107114 7.445922 8.457186 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651455 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662842 3.187461 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462112 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026034 4.972619 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850882 8.751901 8.539385 5.213390 5.205143 37 H 9.141963 8.403490 9.278396 5.631074 6.814887 38 H 11.035670 9.149353 10.906098 7.019991 8.938922 39 H 9.429206 7.385963 9.487628 5.010160 8.078580 40 H 7.113757 6.459402 7.565859 2.740036 5.624281 41 H 3.368894 5.262462 4.235565 3.170676 4.520368 42 H 3.389605 7.960989 4.837556 6.929719 6.060492 43 H 2.135754 7.984218 4.096515 6.552614 4.572663 44 H 2.806490 5.154002 2.676845 3.641807 2.556951 45 H 4.104420 4.599068 3.786387 2.555047 3.024809 46 H 4.246074 7.405854 6.245117 2.639478 3.062180 47 H 4.424373 8.587221 6.821982 3.870947 2.512267 48 H 3.062522 7.870430 5.725282 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801668 10.082783 7.316148 5.416156 42 H 11.087535 12.242305 13.914785 11.558734 9.475768 43 H 9.723462 11.167144 13.133746 11.532022 9.223410 44 H 6.023863 7.103688 9.055067 8.290326 6.096536 45 H 4.826096 5.525910 7.338654 6.660628 4.587122 46 H 5.803122 6.868276 8.444913 6.372318 4.036980 47 H 5.371097 6.958220 8.858587 7.544109 5.157633 48 H 6.700428 8.105733 9.917367 8.081585 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762128 4.404014 47 H 4.891511 6.870246 5.982050 4.903854 4.822663 48 H 3.550619 5.129052 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595905918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000017 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2669 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2856 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000026 0.000000619 0.000000191 2 9 0.000000304 0.000001064 0.000000654 3 9 -0.000000347 0.000000502 -0.000000043 4 8 -0.000000159 -0.000000001 -0.000000136 5 7 0.000000725 -0.000000021 0.000000236 6 7 0.000000751 -0.000000632 0.000000462 7 7 0.000000686 -0.000000486 0.000000432 8 7 -0.000000225 0.000000032 -0.000000115 9 7 -0.000000401 -0.000002078 -0.000001074 10 6 0.000000820 -0.000000760 0.000000324 11 6 0.000000844 0.000000131 0.000000560 12 6 0.000000412 0.000000084 0.000000386 13 6 0.000000119 0.000000301 0.000000175 14 6 -0.000000113 0.000000617 0.000000163 15 6 -0.000000546 0.000000761 -0.000000099 16 6 -0.000000109 0.000000409 -0.000000001 17 6 -0.000000028 0.000000184 -0.000000008 18 6 -0.000000164 -0.000000194 -0.000000041 19 6 -0.000000607 -0.000001590 -0.000001145 20 6 -0.000000211 -0.000000511 -0.000000340 21 6 -0.000000071 -0.000000723 -0.000000357 22 6 0.000000014 -0.000001153 -0.000000613 23 6 -0.000000296 -0.000001345 -0.000000675 24 6 -0.000000508 -0.000001147 -0.000000647 25 6 -0.000000327 -0.000000795 -0.000000532 26 6 0.000000031 0.000000572 0.000000214 27 6 -0.000000138 0.000000426 0.000000040 28 6 -0.000000140 0.000000595 0.000000156 29 6 -0.000000029 0.000001000 0.000000341 30 6 0.000000137 0.000001132 0.000000509 31 6 0.000000155 0.000000907 0.000000492 32 1 0.000000913 -0.000001037 0.000000264 33 1 0.000000870 0.000000201 0.000000757 34 1 -0.000000192 -0.000000081 -0.000000148 35 1 -0.000000016 0.000000892 0.000000322 36 1 -0.000000005 0.000000123 0.000000061 37 1 0.000000041 -0.000000527 -0.000000187 38 1 -0.000000062 -0.000001226 -0.000000558 39 1 -0.000000623 -0.000001306 -0.000000930 40 1 -0.000000502 -0.000000618 -0.000000597 41 1 -0.000000270 0.000000164 -0.000000138 42 1 -0.000000047 0.000001137 0.000000404 43 1 0.000000235 0.000001403 0.000000726 44 1 0.000000588 0.000000438 0.000000556 45 1 0.000000463 0.000000034 0.000000388 46 1 -0.000000691 0.000000544 -0.000000292 47 1 -0.000000686 0.000000979 -0.000000113 48 1 -0.000000570 0.000000981 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000599 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 0.000000055 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= 2.91D-11 DEPred=-1.16D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-6.23519075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.667962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976635 6.695423 2 9 0 -1.994690 10.815151 2.800199 3 9 0 2.387084 9.360055 -0.035984 4 8 0 1.081036 8.426379 4.479691 5 7 0 1.111794 11.204136 5.090490 6 7 0 2.122535 10.931646 5.940620 7 7 0 2.691084 12.623277 4.552743 8 7 0 -0.489726 7.380858 6.490457 9 7 0 3.765530 4.212340 11.970360 10 6 0 3.042668 11.807437 5.578790 11 6 0 1.467777 12.209668 4.272003 12 6 0 -0.110352 10.433931 5.116218 13 6 0 -0.055246 9.193681 4.184281 14 6 0 -1.352900 8.342859 4.379058 15 6 0 -1.366152 7.118958 3.456167 16 6 0 -1.476036 7.894206 5.808494 17 6 0 -2.183961 7.277362 8.050535 18 6 0 -0.864694 7.031786 7.769192 19 6 0 2.980420 4.692408 11.260082 20 6 0 0.122872 6.437168 8.679379 21 6 0 -0.115369 6.360307 10.059257 22 6 0 0.815480 5.786657 10.908689 23 6 0 2.015171 5.282108 10.387266 24 6 0 2.268669 5.360103 9.011569 25 6 0 1.328035 5.933116 8.170861 26 6 0 0.069025 9.646631 2.734900 27 6 0 1.185428 9.289389 1.978352 28 6 0 1.299995 9.719856 0.665845 29 6 0 0.336213 10.505673 0.054439 30 6 0 -0.782279 10.869042 0.796883 31 6 0 -0.894949 10.438595 2.108466 32 1 0 4.000100 11.862404 6.079600 33 1 0 0.813032 12.606197 3.508467 34 1 0 0.897914 7.979762 5.329480 35 1 0 -2.211504 8.977331 4.142488 36 1 0 -2.733955 7.070015 8.957331 37 1 0 -1.029242 6.767011 10.479620 38 1 0 0.623771 5.734167 11.974939 39 1 0 3.197038 4.969439 8.608816 40 1 0 1.518874 5.987198 7.104926 41 1 0 1.958334 8.675360 2.423478 42 1 0 0.459795 10.823372 -0.974721 43 1 0 -1.569052 11.481930 0.371089 44 1 0 -0.941557 11.084399 4.839247 45 1 0 -0.251310 10.109635 6.148738 46 1 0 -0.485278 6.498875 3.638160 47 1 0 -2.260626 6.517191 3.635753 48 1 0 -1.365673 7.427305 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916345 0.000000 3 F 8.710051 5.418596 0.000000 4 O 4.634434 4.241110 4.792581 0.000000 5 N 5.441381 3.879044 5.595332 2.844284 0.000000 6 N 5.931238 5.179513 6.185441 3.081460 1.348543 7 N 7.626783 5.319512 5.638923 4.495724 2.190271 8 N 2.553702 5.260921 7.401871 2.757461 4.375183 9 N 9.342803 12.683418 13.135882 9.004153 10.161700 10 C 7.211643 5.837822 6.159964 4.060489 2.081029 11 C 6.590636 4.012426 5.246349 3.808671 1.344522 12 C 4.083904 3.009984 5.825426 2.419677 1.444825 13 C 4.031216 2.882064 4.878862 1.402553 2.495021 14 C 2.845500 3.002818 5.874927 2.437447 3.842885 15 C 3.712554 3.806205 5.595035 2.957310 5.049744 16 C 1.734623 4.225016 7.157537 2.930452 4.262398 17 C 1.713046 6.333861 9.519656 4.973065 5.919748 18 C 2.540638 6.346782 8.770158 4.068363 5.337646 19 C 8.183163 11.567598 12.236834 7.970189 9.162873 20 C 3.979676 7.629913 9.467179 4.744726 6.048312 21 C 4.695249 8.721893 10.824725 6.068905 7.046791 22 C 6.069246 9.946377 11.620025 6.954903 7.955396 23 C 6.759227 10.210638 11.198755 6.757107 7.996396 24 C 6.292589 9.301339 9.893021 5.599147 7.132037 25 C 4.977813 7.982404 8.956439 4.461178 6.108936 26 C 5.260876 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654734 28 C 7.588176 4.075548 1.343050 4.033168 4.670759 29 C 7.835388 3.614981 2.350891 4.945814 5.143072 30 C 6.922486 2.342247 3.607710 4.796000 4.704770 31 C 5.602178 1.352672 4.066159 3.684594 3.674988 32 H 7.998993 6.912939 6.801760 4.784027 3.123134 33 H 6.771939 3.404819 5.057491 4.299532 2.134907 34 H 4.096820 4.775337 5.736814 0.977314 3.240285 35 H 2.843563 2.286117 6.225201 3.355306 4.111166 36 H 2.447720 7.244504 10.599483 6.036816 6.843479 37 H 4.419107 8.734588 11.356632 6.573122 7.301701 38 H 6.765910 10.809652 12.669594 7.977208 8.806496 39 H 7.118193 9.739939 9.729650 5.785981 7.456427 40 H 4.921998 7.361042 7.944970 3.610148 5.607148 41 H 6.555294 4.510767 2.588742 2.249367 3.771510 42 H 8.869087 4.502731 2.595567 5.990168 6.112026 43 H 7.364206 2.554670 4.507669 5.765411 5.434782 44 H 4.146785 2.310693 6.149885 3.359350 2.072127 45 H 3.494263 3.840552 6.765632 2.719230 2.043496 46 H 4.204414 4.648736 5.471394 2.622363 5.176812 47 H 3.462221 4.386494 6.569988 3.940043 5.954573 48 H 4.608843 3.468014 4.877594 3.358147 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442333 6.430804 0.000000 9 N 9.176398 11.265848 7.627322 0.000000 10 C 1.320824 1.357194 5.736161 9.952900 0.000000 11 C 2.201439 1.321502 5.663105 11.335856 2.085608 12 C 2.431695 3.599830 3.369527 10.035434 3.470162 13 C 3.293627 4.409107 2.965391 10.001755 4.286426 14 C 4.606402 5.891176 2.475585 10.044271 5.723956 15 C 5.734111 6.925400 3.169169 10.357319 6.776803 16 C 4.710968 6.426968 1.304380 8.888124 5.982042 17 C 6.029215 8.036131 2.305425 7.756019 7.344981 18 C 5.241767 7.365723 1.377540 6.858430 6.547686 19 C 8.243830 10.390900 6.482207 1.162479 9.105197 20 C 5.630256 7.867197 2.461140 5.389746 6.854098 21 C 6.547407 8.799015 3.730684 4.829850 7.727808 22 C 7.270558 9.521308 4.875019 3.508335 8.343739 23 C 7.190373 9.401663 5.085704 2.591206 8.170503 24 C 6.363504 8.533069 4.248318 3.508902 7.345146 25 C 5.530868 7.727026 2.867747 4.831008 6.645784 26 C 4.018061 4.363504 4.421554 11.335316 4.647510 27 C 4.390301 4.473175 5.177618 11.501025 4.770016 28 C 5.474327 5.047074 6.526876 12.814197 5.615330 29 C 6.165998 5.501309 7.202012 13.905230 6.287920 30 C 5.907614 5.408149 6.683547 13.778274 6.194952 31 C 4.902419 4.858699 5.358713 12.559589 5.424177 32 H 2.100209 2.150289 6.357012 9.658135 1.081901 33 H 3.230214 2.148926 6.155778 12.279157 3.145715 34 H 3.253737 5.037957 1.905806 8.155856 4.394681 35 H 5.082964 6.123447 3.320573 10.941008 6.138305 36 H 6.899147 8.925814 3.349426 7.712843 8.199212 37 H 6.919567 9.124941 4.072016 5.633692 8.124314 38 H 8.103893 10.335502 5.833610 3.490935 9.145840 39 H 6.619799 8.676920 4.888212 3.492329 7.480849 40 H 5.115426 7.205918 2.520780 5.645355 6.206949 41 H 4.181875 4.544969 4.920269 10.692402 4.576208 42 H 7.113253 6.226650 8.275347 14.906668 7.112532 43 H 6.704499 6.077637 7.445160 14.691760 6.963768 44 H 3.259603 3.955541 4.080056 10.965155 4.116279 45 H 2.520745 4.186081 2.760405 9.208929 3.749355 46 H 5.634844 6.959456 2.985550 9.629287 6.662828 47 H 6.634149 7.914833 3.468623 10.540046 7.738671 48 H 6.076893 6.932248 4.175800 11.318448 6.976677 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379863 1.552341 0.000000 14 C 4.787473 2.541636 1.563887 0.000000 15 C 5.883203 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965560 2.518997 1.503243 2.479219 17 C 7.206950 4.782677 4.811613 3.912248 4.669274 18 C 6.669424 4.379715 4.263869 3.667461 4.342953 19 C 10.374514 8.959076 8.918727 8.913583 9.256453 20 C 7.386169 5.359537 5.275983 4.929739 5.473936 21 C 8.379361 6.405317 6.522804 6.142203 6.763195 22 C 9.258842 7.483786 7.588388 7.339763 7.878745 23 C 9.256737 7.670924 7.619977 7.537285 7.927641 24 C 8.367883 6.824752 6.587838 6.593388 6.867896 25 C 7.390245 5.626468 5.332688 5.231830 5.558166 26 C 3.299751 2.514497 1.523586 2.534748 2.994844 27 C 3.724055 3.582628 2.532698 3.619726 3.661321 28 C 4.385395 4.722796 3.806958 4.766752 4.653913 29 C 4.687418 5.081946 4.350881 5.121835 5.093097 30 C 4.351608 4.392888 3.848361 4.420315 4.634202 31 C 3.660610 3.108406 2.562015 3.123686 3.613630 32 H 3.130601 4.456956 5.211540 6.628247 7.627539 33 H 1.081162 2.855912 3.585512 4.860580 5.904352 34 H 4.397170 2.661771 1.921872 2.470082 3.062071 35 H 4.899172 2.735814 2.167488 1.093491 2.153882 36 H 8.125447 5.740503 5.870898 4.948538 5.668870 37 H 8.625087 6.561764 6.816794 6.309113 7.040332 38 H 10.098499 8.346782 8.551236 8.271028 8.857026 39 H 8.615057 7.279955 6.928064 7.069141 7.210612 40 H 6.837192 5.136416 4.614060 4.607231 4.787243 41 H 4.018585 3.823988 2.724626 3.859938 3.813272 42 H 5.519597 6.129948 5.434746 6.172662 6.057189 43 H 4.996906 5.073693 4.697673 5.095518 5.347374 44 H 2.718986 1.091202 2.188456 2.810164 4.221127 45 H 3.299626 1.091391 2.176350 2.732538 4.175758 46 H 6.068718 4.220177 2.783012 2.168403 1.092503 47 H 6.834479 4.707049 3.511151 2.170146 1.092913 48 H 5.862985 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695955 0.000000 20 C 3.594642 2.534335 1.468774 4.227268 0.000000 21 C 4.719455 3.025728 2.501354 3.715882 1.402402 22 C 5.975349 4.403169 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798541 24 C 5.541136 4.942205 3.762445 2.451166 2.423812 25 C 4.158061 3.762392 2.485251 3.716587 1.401812 26 C 3.860724 6.240621 5.749204 10.281016 6.755767 27 C 4.868256 7.229968 6.544739 10.512124 7.359889 28 C 6.122596 8.522756 7.897413 11.846389 8.739473 29 C 6.573672 8.983920 8.545612 12.897765 9.538755 30 C 5.869173 8.214642 7.958921 12.719562 9.088155 31 C 4.527890 6.852965 6.606897 11.479949 7.760430 32 H 6.768174 7.946686 7.060866 8.904269 7.157160 33 H 5.721260 7.616352 7.214056 11.287744 8.079082 34 H 2.423306 4.170786 3.155573 7.093348 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825932 2.737570 2.728297 4.581538 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183339 5.881610 4.632052 2.674488 3.407301 40 H 3.779802 4.033570 2.685854 4.591070 2.151789 41 H 4.885021 7.125782 6.264781 9.746494 6.893093 42 H 7.638027 10.050814 9.622183 13.915196 10.609145 43 H 6.515044 8.776696 8.662092 13.614900 9.866100 44 H 3.376750 5.133173 5.001416 9.872517 6.121796 45 H 2.554182 3.920936 3.532034 8.118884 4.475620 46 H 2.763856 4.791723 4.182508 8.565517 5.078144 47 H 2.689341 4.480406 4.393035 9.430207 5.579035 48 H 3.434343 5.703702 5.399226 10.233797 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029953 9.070139 9.021932 7.912606 6.702609 27 C 8.693252 9.599840 9.351824 8.128890 7.045004 28 C 10.076012 10.982744 10.710327 9.465563 8.406274 29 C 10.839021 11.845402 11.699224 10.509113 9.368474 30 C 10.323035 11.429440 11.446179 10.350738 9.120984 31 C 8.969686 10.100001 10.178246 9.135228 7.873603 32 H 7.940267 8.389077 8.111488 7.339906 6.831527 33 H 9.098677 10.063270 10.119549 9.214602 8.156785 34 H 5.100998 5.995338 5.840103 4.722221 3.528061 35 H 6.800791 8.069976 8.397423 7.540839 6.166310 36 H 2.928296 4.248916 5.272145 5.287059 4.290785 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244080 9.036013 8.656750 7.381747 6.399187 42 H 11.916310 12.911640 12.736544 11.525855 10.407214 43 H 11.054629 12.213237 12.312931 11.263338 10.000945 44 H 7.088593 8.245688 8.555077 7.776978 6.541133 45 H 5.419235 6.517922 6.812274 6.091318 4.901696 46 H 6.433236 7.420230 7.299534 6.144473 4.914628 47 H 6.774079 7.930429 8.086458 7.124098 5.812645 48 H 7.825990 8.928258 8.927677 7.816084 6.534617 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616941 5.600270 6.417930 7.181041 7.194791 33 H 3.148171 3.671667 4.080269 4.070610 3.593802 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100528 36 H 7.294813 8.306223 9.593912 10.024528 9.210568 37 H 8.335412 9.139952 10.509749 11.159143 10.518700 38 H 10.049549 10.624821 12.009937 12.843219 12.381149 39 H 8.134093 8.165268 9.447540 10.583552 10.567241 40 H 5.881381 6.107161 7.445965 8.457226 8.301754 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991346 4.929890 4.986182 4.051229 45 H 3.459953 4.486550 5.711443 6.135349 5.431480 46 H 3.321370 3.651464 4.732502 5.438045 5.221056 47 H 4.004024 4.723066 5.635196 5.956289 5.402157 48 H 2.662845 3.187464 3.923784 4.232163 3.844613 31 32 33 34 35 31 C 0.000000 32 H 6.462093 0.000000 33 H 3.094463 4.161893 0.000000 34 H 4.431156 5.026047 4.972644 0.000000 35 H 2.829462 7.117590 4.766389 3.474561 0.000000 36 H 7.850875 8.751905 8.539352 5.213388 5.205144 37 H 9.141925 8.403422 9.278310 5.631043 6.814874 38 H 11.035644 9.149312 10.906042 7.019970 8.938914 39 H 9.429240 7.386123 9.487734 5.010196 8.078590 40 H 7.113795 6.459553 7.565968 2.740093 5.624292 41 H 3.368894 5.262442 4.235610 3.170677 4.520369 42 H 3.389605 7.960954 4.837584 6.929719 6.060489 43 H 2.135754 7.984192 4.096516 6.552613 4.572659 44 H 2.806493 5.154002 2.676831 3.641806 2.556947 45 H 4.104422 4.599073 3.786380 2.555045 3.024816 46 H 4.246079 7.405855 6.245142 2.639471 3.062180 47 H 4.424374 8.587223 6.821991 3.870943 2.512267 48 H 3.062526 7.870422 5.725302 3.736989 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707947 2.456664 0.000000 39 H 6.301631 4.959095 4.305496 0.000000 40 H 4.763449 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801638 10.082762 7.316191 5.416207 42 H 11.087533 12.242272 13.914761 11.558771 9.475807 43 H 9.723454 11.167106 13.133719 11.532055 9.223445 44 H 6.023835 7.103614 9.055017 8.290377 6.096596 45 H 4.826076 5.525835 7.338604 6.660683 4.587192 46 H 5.803131 6.868287 8.444918 6.372287 4.036942 47 H 5.371113 6.958250 8.858606 7.544070 5.157584 48 H 6.700437 8.105739 9.917369 8.081565 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986162 4.529483 0.000000 45 H 4.562590 7.194355 6.082834 1.772392 0.000000 46 H 3.490527 6.393208 6.056332 4.762124 4.404012 47 H 4.891516 6.870251 5.982052 4.903849 4.822665 48 H 3.550621 5.129058 4.541988 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592590505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000029 0.000011 -0.000017 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.11D-15 for 2287 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2281 256. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 0.000000588 0.000000255 2 9 0.000000345 0.000001064 0.000000621 3 9 -0.000000290 0.000000458 -0.000000057 4 8 -0.000000071 -0.000000014 -0.000000006 5 7 0.000000568 -0.000000207 0.000000642 6 7 0.000000508 -0.000000461 0.000000009 7 7 0.000001239 -0.000000339 0.000000618 8 7 -0.000000084 -0.000000005 -0.000000129 9 7 -0.000000438 -0.000002043 -0.000001111 10 6 0.000000850 -0.000000620 0.000000348 11 6 0.000000726 -0.000000344 0.000000517 12 6 0.000000490 0.000000306 0.000000394 13 6 -0.000000056 0.000000356 0.000000138 14 6 -0.000000196 0.000000607 0.000000094 15 6 -0.000000561 0.000000833 -0.000000085 16 6 -0.000000224 0.000000388 0.000000158 17 6 -0.000000092 0.000000140 0.000000029 18 6 -0.000000139 -0.000000035 -0.000000291 19 6 -0.000000353 -0.000001736 -0.000000914 20 6 -0.000000213 -0.000000547 -0.000000422 21 6 -0.000000124 -0.000000725 -0.000000264 22 6 -0.000000273 -0.000001094 -0.000000489 23 6 -0.000000270 -0.000001347 -0.000000769 24 6 -0.000000386 -0.000001123 -0.000000788 25 6 -0.000000408 -0.000000699 -0.000000631 26 6 -0.000000001 0.000000549 0.000000244 27 6 -0.000000157 0.000000410 0.000000083 28 6 -0.000000205 0.000000680 0.000000077 29 6 -0.000000032 0.000000955 0.000000384 30 6 0.000000124 0.000001123 0.000000580 31 6 0.000000142 0.000000942 0.000000437 32 1 0.000000898 -0.000001029 0.000000247 33 1 0.000000797 0.000000276 0.000000634 34 1 -0.000000096 -0.000000157 -0.000000177 35 1 -0.000000009 0.000000858 0.000000342 36 1 -0.000000057 0.000000148 0.000000009 37 1 0.000000049 -0.000000615 -0.000000191 38 1 -0.000000088 -0.000001274 -0.000000531 39 1 -0.000000566 -0.000001263 -0.000000940 40 1 -0.000000451 -0.000000571 -0.000000553 41 1 -0.000000247 0.000000121 -0.000000121 42 1 -0.000000056 0.000001141 0.000000405 43 1 0.000000261 0.000001400 0.000000716 44 1 0.000000578 0.000000416 0.000000644 45 1 0.000000470 0.000000004 0.000000283 46 1 -0.000000674 0.000000526 -0.000000282 47 1 -0.000000669 0.000000986 -0.000000113 48 1 -0.000000574 0.000000975 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000059 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 3.05D-11 DEPred=-2.67D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.07966920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971157D-03 Quartic linear search produced a step of -0.78132. Iteration 1 RMS(Cart)= 0.00003046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 -0.00000 0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 -0.00000 0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 -0.00000 0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 0.00000 2.65044 R6 1.84686 -0.00000 -0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 -0.00000 0.00000 -0.00000 2.54838 R8 2.54078 0.00000 -0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 -0.00000 0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 -0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 -0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 0.00000 2.93350 R19 2.06207 -0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 -0.00000 0.00000 -0.00000 2.06243 R21 2.95532 0.00000 -0.00000 0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 0.00000 -0.00000 2.06531 R28 2.06499 0.00000 -0.00000 0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 -0.00000 0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 0.00000 2.65016 R34 2.64904 0.00000 -0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 -0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63638 0.00000 -0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 -0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 -0.00000 0.00000 1.78796 A7 1.78469 -0.00000 -0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 -0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 -0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 -0.00000 0.00000 -0.00000 1.96621 A16 1.89868 0.00000 0.00000 -0.00000 0.00000 1.89869 A17 1.85928 0.00000 -0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 0.00000 0.00000 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3.13779 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12675 -0.00000 -0.00000 0.00000 0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 -0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 -0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 -0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 -0.00000 0.00000 0.00000 3.14077 D113 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D115 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.678899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976639 6.695427 2 9 0 -1.994692 10.815157 2.800198 3 9 0 2.387072 9.360041 -0.035991 4 8 0 1.081032 8.426382 4.479689 5 7 0 1.111803 11.204130 5.090491 6 7 0 2.122528 10.931644 5.940640 7 7 0 2.691116 12.623244 4.552741 8 7 0 -0.489728 7.380865 6.490459 9 7 0 3.765540 4.212355 11.970358 10 6 0 3.042676 11.807419 5.578807 11 6 0 1.467808 12.209643 4.271990 12 6 0 -0.110351 10.433937 5.116214 13 6 0 -0.055250 9.193684 4.184280 14 6 0 -1.352905 8.342866 4.379061 15 6 0 -1.366165 7.118965 3.456170 16 6 0 -1.476039 7.894212 5.808497 17 6 0 -2.183962 7.277364 8.050537 18 6 0 -0.864695 7.031789 7.769194 19 6 0 2.980428 4.692420 11.260081 20 6 0 0.122872 6.437171 8.679380 21 6 0 -0.115391 6.360260 10.059252 22 6 0 0.815460 5.786613 10.908683 23 6 0 2.015176 5.282117 10.387266 24 6 0 2.268696 5.360160 9.011576 25 6 0 1.328059 5.933171 8.170868 26 6 0 0.069020 9.646630 2.734897 27 6 0 1.185420 9.289384 1.978348 28 6 0 1.299986 9.719847 0.665840 29 6 0 0.336206 10.505666 0.054434 30 6 0 -0.782284 10.869041 0.796880 31 6 0 -0.894952 10.438596 2.108463 32 1 0 4.000102 11.862384 6.079630 33 1 0 0.813079 12.606165 3.508438 34 1 0 0.897910 7.979766 5.329479 35 1 0 -2.211509 8.977341 4.142494 36 1 0 -2.733956 7.070019 8.957334 37 1 0 -1.029284 6.766921 10.479612 38 1 0 0.623734 5.734084 11.974927 39 1 0 3.197084 4.969537 8.608826 40 1 0 1.518916 5.987289 7.104938 41 1 0 1.958324 8.675353 2.423473 42 1 0 0.459786 10.823363 -0.974726 43 1 0 -1.569056 11.481931 0.371086 44 1 0 -0.941550 11.084411 4.839240 45 1 0 -0.251315 10.109642 6.148734 46 1 0 -0.485291 6.498880 3.638159 47 1 0 -2.260639 6.517200 3.635760 48 1 0 -1.365690 7.427312 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441384 3.879052 5.595337 2.844277 0.000000 6 N 5.931230 5.179521 6.185469 3.081466 1.348543 7 N 7.626788 5.319528 5.638918 4.495704 2.190271 8 N 2.553702 5.260923 7.401869 2.757460 4.375176 9 N 9.342805 12.683419 13.135877 9.004151 10.161684 10 C 7.211638 5.837835 6.159986 4.060483 2.081029 11 C 6.590646 4.012439 5.246330 3.808648 1.344522 12 C 4.083910 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437448 3.842884 15 C 3.712549 3.806203 5.595033 2.957313 5.049743 16 C 1.734623 4.225019 7.157536 2.930451 4.262396 17 C 1.713046 6.333866 9.519655 4.973065 5.919749 18 C 2.540639 6.346785 8.770157 4.068364 5.337642 19 C 8.183165 11.567599 12.236830 7.970188 9.162859 20 C 3.979676 7.629916 9.467177 4.744726 6.048306 21 C 4.695248 8.721912 10.824737 6.068921 7.046820 22 C 6.069246 9.946393 11.620035 6.954916 7.955417 23 C 6.759229 10.210640 11.198752 6.757107 7.996384 24 C 6.292592 9.301327 9.893003 5.599130 7.131991 25 C 4.977815 7.982391 8.956421 4.461157 6.108888 26 C 5.260877 2.372472 3.623992 2.357430 3.010320 27 C 6.418400 3.621675 2.346598 2.648090 3.654738 28 C 7.588176 4.075548 1.343050 4.033167 4.670765 29 C 7.835390 3.614981 2.350891 4.945814 5.143080 30 C 6.922490 2.342247 3.607710 4.796000 4.704779 31 C 5.602182 1.352672 4.066159 3.684594 3.674996 32 H 7.998983 6.912952 6.801794 4.784025 3.123134 33 H 6.771958 3.404833 5.057445 4.299502 2.134907 34 H 4.096820 4.775338 5.736814 0.977314 3.240276 35 H 2.843562 2.286118 6.225202 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036816 6.843480 37 H 4.419105 8.734622 11.356657 6.573151 7.301761 38 H 6.765908 10.809676 12.669612 7.977228 8.806536 39 H 7.118196 9.739916 9.729619 5.785950 7.456355 40 H 4.922003 7.361014 7.944936 3.610103 5.607064 41 H 6.555292 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112034 43 H 7.364210 2.554670 4.507669 5.765411 5.434791 44 H 4.146800 2.310692 6.149882 3.359350 2.072128 45 H 3.494265 3.840548 6.765634 2.719232 2.043495 46 H 4.204411 4.648732 5.471387 2.622366 5.176809 47 H 3.462214 4.386494 6.569986 3.940045 5.954572 48 H 4.608839 3.468010 4.877594 3.358152 5.253475 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442321 6.430789 0.000000 9 N 9.176374 11.265811 7.627323 0.000000 10 C 1.320824 1.357194 5.736145 9.952862 0.000000 11 C 2.201438 1.321502 5.663095 11.335831 2.085608 12 C 2.431695 3.599831 3.369529 10.035433 3.470162 13 C 3.293633 4.409100 2.965391 10.001755 4.286427 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734116 6.925393 3.169171 10.357325 6.776803 16 C 4.710960 6.426962 1.304380 8.888125 5.982034 17 C 6.029203 8.036130 2.305425 7.756021 7.344970 18 C 5.241754 7.365713 1.377540 6.858431 6.547670 19 C 8.243808 10.390865 6.482207 1.162479 9.105161 20 C 5.630240 7.867180 2.461140 5.389747 6.854076 21 C 6.547427 8.799040 3.730689 4.829850 7.727827 22 C 7.270572 9.521323 4.875023 3.508335 8.343750 23 C 7.190352 9.401634 5.085704 2.591206 8.170471 24 C 6.363446 8.532996 4.248315 3.508902 7.345072 25 C 5.530808 7.726956 2.867742 4.831009 6.645711 26 C 4.018077 4.363504 4.421554 11.335315 4.647522 27 C 4.390324 4.473169 5.177616 11.501023 4.770032 28 C 5.474353 5.047074 6.526875 12.814194 5.615351 29 C 6.166022 5.501318 7.202011 13.905228 6.287944 30 C 5.907633 5.408163 6.683548 13.778273 6.194974 31 C 4.902434 4.858710 5.358714 12.559588 5.424194 32 H 2.100209 2.150289 6.356993 9.658088 1.081901 33 H 3.230214 2.148926 6.155771 12.279136 3.145715 34 H 3.253735 5.037935 1.905806 8.155855 4.394668 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899133 8.925814 3.349426 7.712847 8.199200 37 H 6.919618 9.125004 4.072025 5.633691 8.124369 38 H 8.103927 10.335542 5.833615 3.490935 9.145875 39 H 6.619713 8.676811 4.888206 3.492330 7.480741 40 H 5.115328 7.205807 2.520771 5.645355 6.206837 41 H 4.181898 4.544954 4.920267 10.692399 4.576220 42 H 7.113278 6.226660 8.275347 14.906665 7.112558 43 H 6.704516 6.077655 7.445161 14.691759 6.963790 44 H 3.259600 3.955546 4.080063 10.965158 4.116279 45 H 2.520738 4.186082 2.760406 9.208932 3.749351 46 H 5.634850 6.959443 2.985555 9.629295 6.662826 47 H 6.634150 7.914828 3.468624 10.540051 7.738669 48 H 6.076903 6.932245 4.175803 11.318455 6.976684 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541636 1.563887 0.000000 15 C 5.883194 3.914314 2.559903 1.532918 0.000000 16 C 5.445185 2.965563 2.518998 1.503243 2.479218 17 C 7.206956 4.782684 4.811615 3.912248 4.669271 18 C 6.669421 4.379720 4.263871 3.667461 4.342954 19 C 10.374492 8.959076 8.918727 8.913584 9.256459 20 C 7.386161 5.359541 5.275985 4.929740 5.473938 21 C 8.379392 6.405349 6.522822 6.142209 6.763191 22 C 9.258863 7.483811 7.588403 7.339768 7.878743 23 C 9.256718 7.670926 7.619977 7.537286 7.927646 24 C 8.367825 6.824728 6.587823 6.593385 6.867906 25 C 7.390188 5.626440 5.332671 5.231826 5.558177 26 C 3.299742 2.514497 1.523586 2.534748 2.994842 27 C 3.724037 3.582629 2.532698 3.619726 3.661319 28 C 4.385381 4.722796 3.806958 4.766751 4.653911 29 C 4.687413 5.081946 4.350881 5.121836 5.093095 30 C 4.351612 4.392888 3.848361 4.420316 4.634200 31 C 3.660614 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211544 6.628245 7.627541 33 H 1.081162 2.855913 3.585496 4.860575 5.904337 34 H 4.397150 2.661771 1.921872 2.470082 3.062074 35 H 4.899175 2.735812 2.167487 1.093491 2.153882 36 H 8.125454 5.740509 5.870900 4.948537 5.668867 37 H 8.625153 6.561820 6.816827 6.309125 7.040324 38 H 10.098542 8.346822 8.551259 8.271035 8.857020 39 H 8.614968 7.279912 6.928037 7.069134 7.210627 40 H 6.837097 5.136361 4.614023 4.607223 4.787263 41 H 4.018561 3.823988 2.724626 3.859937 3.813270 42 H 5.519593 6.129948 5.434746 6.172662 6.057186 43 H 4.996916 5.073692 4.697673 5.095519 5.347371 44 H 2.718994 1.091202 2.188457 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732534 4.175756 46 H 6.068703 4.220178 2.783011 2.168403 1.092503 47 H 6.834473 4.707049 3.511151 2.170146 1.092913 48 H 5.862977 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762445 2.451167 2.423812 25 C 4.158058 3.762397 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281015 6.755768 27 C 4.868255 7.229968 6.544739 10.512122 7.359888 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983921 8.545613 12.897762 9.538755 30 C 5.869175 8.214645 7.958923 12.719561 9.088156 31 C 4.527891 6.852968 6.606899 11.479949 7.760432 32 H 6.768163 7.946668 7.060845 8.904224 7.157133 33 H 5.721261 7.616366 7.214058 11.287725 8.079078 34 H 2.423306 4.170786 3.155574 7.093347 3.768569 35 H 2.118879 4.261863 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825939 2.737561 2.728298 4.581537 2.162646 38 H 6.862948 5.066134 4.646251 2.673963 3.406732 39 H 6.183336 5.881616 4.632053 2.674489 3.407301 40 H 3.779797 4.033579 2.685855 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746491 6.893091 42 H 7.638027 10.050815 9.622184 13.915194 10.609145 43 H 6.515046 8.776700 8.662095 13.614900 9.866102 44 H 3.376759 5.133188 5.001428 9.872520 6.121805 45 H 2.554181 3.920941 3.532040 8.118887 4.475626 46 H 2.763857 4.791722 4.182510 8.565525 5.078148 47 H 2.689340 4.480400 4.393033 9.430211 5.579035 48 H 3.434342 5.703700 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029970 9.070153 9.021932 7.912591 6.702592 27 C 8.693267 9.599851 9.351823 8.128873 7.044985 28 C 10.076026 10.982755 10.710325 9.465547 8.406257 29 C 10.839036 11.845415 11.699223 10.509098 9.368457 30 C 10.323052 11.429454 11.446179 10.350723 9.120969 31 C 8.969703 10.100015 10.178246 9.135214 7.873588 32 H 7.940280 8.389081 8.111447 7.339822 6.831446 33 H 9.098711 10.063295 10.119535 9.214550 8.156734 34 H 5.101012 5.995350 5.840103 4.722205 3.528041 35 H 6.800797 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287068 4.290795 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244093 9.036024 8.656747 7.381729 6.399167 42 H 11.916325 12.911652 12.736542 11.525839 10.407198 43 H 11.054647 12.213251 12.312931 11.263324 10.000931 44 H 7.088629 8.245718 8.555082 7.776960 6.541112 45 H 5.419271 6.517952 6.812278 6.091297 4.901669 46 H 6.433232 7.420229 7.299541 6.144489 4.914644 47 H 6.774066 7.930419 8.086462 7.124115 5.812663 48 H 7.825989 8.928258 8.927682 7.816094 6.534627 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385002 32 H 5.616958 5.600293 6.417960 7.181073 7.194817 33 H 3.148148 3.671628 4.080229 4.070583 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039805 4.996902 5.053599 4.100531 36 H 7.294814 8.306222 9.593912 10.024529 9.210570 37 H 8.335443 9.139979 10.509776 11.159172 10.518731 38 H 10.049571 10.624841 12.009957 12.843240 12.381172 39 H 8.134066 8.165238 9.447510 10.583523 10.567214 40 H 5.881346 6.107125 7.445932 8.457194 8.301724 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051225 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651459 4.732496 5.438039 5.221051 47 H 4.004023 4.723065 5.635195 5.956288 5.402157 48 H 2.662844 3.187464 3.923783 4.232161 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462112 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026037 4.972620 0.000000 35 H 2.829464 7.117589 4.766395 3.474561 0.000000 36 H 7.850877 8.751885 8.539370 5.213388 5.205142 37 H 9.141957 8.403470 9.278380 5.631069 6.814886 38 H 11.035667 9.149341 10.906089 7.019988 8.938921 39 H 9.429214 7.386001 9.487651 5.010169 8.078581 40 H 7.113765 6.459434 7.565879 2.740048 5.624282 41 H 3.368894 5.262462 4.235566 3.170676 4.520369 42 H 3.389605 7.960989 4.837557 6.929719 6.060492 43 H 2.135754 7.984218 4.096517 6.552613 4.572662 44 H 2.806490 5.154001 2.676844 3.641808 2.556950 45 H 4.104420 4.599068 3.786386 2.555047 3.024808 46 H 4.246075 7.405856 6.245120 2.639476 3.062180 47 H 4.424374 8.587222 6.821983 3.870945 2.512267 48 H 3.062523 7.870432 5.725285 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301644 4.959094 4.305496 0.000000 40 H 4.763464 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801664 10.082780 7.316159 5.416168 42 H 11.087533 12.242300 13.914782 11.558743 9.475776 43 H 9.723457 11.167138 13.133743 11.532030 9.223417 44 H 6.023849 7.103676 9.055061 8.290340 6.096550 45 H 4.826080 5.525896 7.338647 6.660644 4.587138 46 H 5.803130 6.868279 8.444913 6.372308 4.036970 47 H 5.371107 6.958226 8.858588 7.544096 5.157619 48 H 6.700433 8.105735 9.917367 8.081578 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986158 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772392 0.000000 46 H 3.490522 6.393202 6.056328 4.762127 4.404013 47 H 4.891514 6.870250 5.982051 4.903853 4.822661 48 H 3.550623 5.129056 4.541984 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595834281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000016 -0.000000 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000030 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000005 0.000000623 0.000000246 2 9 0.000000321 0.000001074 0.000000645 3 9 -0.000000332 0.000000480 -0.000000040 4 8 -0.000000147 -0.000000002 -0.000000093 5 7 0.000000609 -0.000000189 0.000000363 6 7 0.000000671 -0.000000555 0.000000261 7 7 0.000000918 -0.000000424 0.000000479 8 7 -0.000000112 0.000000012 -0.000000068 9 7 -0.000000467 -0.000002033 -0.000001137 10 6 0.000000827 -0.000000699 0.000000316 11 6 0.000000845 -0.000000001 0.000000629 12 6 0.000000456 0.000000193 0.000000407 13 6 0.000000087 0.000000316 0.000000211 14 6 -0.000000173 0.000000594 0.000000110 15 6 -0.000000533 0.000000817 -0.000000081 16 6 -0.000000212 0.000000437 0.000000075 17 6 -0.000000062 0.000000109 -0.000000034 18 6 -0.000000155 -0.000000082 -0.000000158 19 6 -0.000000238 -0.000001811 -0.000000815 20 6 -0.000000229 -0.000000534 -0.000000388 21 6 -0.000000073 -0.000000653 -0.000000344 22 6 -0.000000246 -0.000001087 -0.000000505 23 6 -0.000000397 -0.000001279 -0.000000795 24 6 -0.000000431 -0.000001111 -0.000000874 25 6 -0.000000424 -0.000000809 -0.000000592 26 6 0.000000011 0.000000558 0.000000245 27 6 -0.000000118 0.000000415 0.000000041 28 6 -0.000000173 0.000000646 0.000000091 29 6 -0.000000031 0.000000976 0.000000378 30 6 0.000000143 0.000001126 0.000000539 31 6 0.000000121 0.000000933 0.000000425 32 1 0.000000901 -0.000001034 0.000000253 33 1 0.000000839 0.000000223 0.000000701 34 1 -0.000000148 -0.000000141 -0.000000146 35 1 -0.000000025 0.000000860 0.000000312 36 1 -0.000000029 0.000000114 0.000000023 37 1 0.000000056 -0.000000573 -0.000000190 38 1 -0.000000061 -0.000001266 -0.000000525 39 1 -0.000000569 -0.000001291 -0.000000917 40 1 -0.000000471 -0.000000581 -0.000000565 41 1 -0.000000260 0.000000138 -0.000000120 42 1 -0.000000050 0.000001136 0.000000409 43 1 0.000000250 0.000001400 0.000000727 44 1 0.000000562 0.000000412 0.000000584 45 1 0.000000467 0.000000067 0.000000350 46 1 -0.000000674 0.000000531 -0.000000280 47 1 -0.000000679 0.000000983 -0.000000115 48 1 -0.000000567 0.000000981 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000597 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 0.000000023 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= -5.14D-11 DEPred=-2.68D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-7.02104460D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 -0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 -0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 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-0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.063724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976630 6.695423 2 9 0 -1.994689 10.815159 2.800201 3 9 0 2.387074 9.360042 -0.035989 4 8 0 1.081033 8.426380 4.479690 5 7 0 1.111802 11.204132 5.090490 6 7 0 2.122535 10.931643 5.940629 7 7 0 2.691106 12.623255 4.552738 8 7 0 -0.489727 7.380865 6.490460 9 7 0 3.765538 4.212355 11.970361 10 6 0 3.042677 11.807424 5.578795 11 6 0 1.467798 12.209653 4.271994 12 6 0 -0.110349 10.433935 5.116217 13 6 0 -0.055248 9.193683 4.184282 14 6 0 -1.352904 8.342865 4.379061 15 6 0 -1.366161 7.118964 3.456169 16 6 0 -1.476039 7.894210 5.808497 17 6 0 -2.183965 7.277356 8.050534 18 6 0 -0.864696 7.031786 7.769193 19 6 0 2.980426 4.692420 11.260083 20 6 0 0.122871 6.437169 8.679379 21 6 0 -0.115386 6.360274 10.059253 22 6 0 0.815465 5.786628 10.908685 23 6 0 2.015174 5.282116 10.387267 24 6 0 2.268688 5.360144 9.011575 25 6 0 1.328052 5.933154 8.170867 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185422 9.289384 1.978350 28 6 0 1.299988 9.719849 0.665842 29 6 0 0.336208 10.505669 0.054437 30 6 0 -0.782281 10.869043 0.796882 31 6 0 -0.894950 10.438598 2.108466 32 1 0 4.000107 11.862389 6.079611 33 1 0 0.813061 12.606178 3.508450 34 1 0 0.897911 7.979764 5.329480 35 1 0 -2.211507 8.977340 4.142493 36 1 0 -2.733960 7.070005 8.957329 37 1 0 -1.029273 6.766948 10.479614 38 1 0 0.623744 5.734111 11.974931 39 1 0 3.197071 4.969510 8.608824 40 1 0 1.518903 5.987261 7.104935 41 1 0 1.958326 8.675353 2.423475 42 1 0 0.459789 10.823366 -0.974723 43 1 0 -1.569053 11.481934 0.371089 44 1 0 -0.941551 11.084407 4.839245 45 1 0 -0.251309 10.109640 6.148737 46 1 0 -0.485288 6.498880 3.638159 47 1 0 -2.260636 6.517199 3.635757 48 1 0 -1.365685 7.427312 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441390 3.879048 5.595335 2.844280 0.000000 6 N 5.931242 5.179517 6.185456 3.081463 1.348543 7 N 7.626793 5.319518 5.638919 4.495713 2.190271 8 N 2.553702 5.260922 7.401869 2.757459 4.375178 9 N 9.342805 12.683417 13.135878 9.004150 10.161688 10 C 7.211649 5.837828 6.159975 4.060485 2.081029 11 C 6.590649 4.012431 5.246338 3.808658 1.344522 12 C 4.083914 3.009983 5.825426 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712548 3.806205 5.595031 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333867 9.519655 4.973066 5.919756 18 C 2.540638 6.346785 8.770157 4.068364 5.337647 19 C 8.183165 11.567598 12.236830 7.970187 9.162862 20 C 3.979676 7.629915 9.467177 4.744726 6.048310 21 C 4.695248 8.721905 10.824732 6.068916 7.046812 22 C 6.069246 9.946387 11.620031 6.954911 7.955411 23 C 6.759228 10.210639 11.198752 6.757106 7.996387 24 C 6.292591 9.301330 9.893008 5.599134 7.132004 25 C 4.977814 7.982395 8.956426 4.461163 6.108903 26 C 5.260879 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143076 30 C 6.922490 2.342247 3.607710 4.796000 4.704774 31 C 5.602183 1.352672 4.066159 3.684594 3.674992 32 H 7.998996 6.912944 6.801778 4.784025 3.123134 33 H 6.771957 3.404824 5.057466 4.299515 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240280 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244510 10.599482 6.036818 6.843488 37 H 4.419105 8.734611 11.356649 6.573141 7.301744 38 H 6.765908 10.809668 12.669606 7.977221 8.806524 39 H 7.118195 9.739922 9.729628 5.785958 7.456376 40 H 4.922001 7.361023 7.944946 3.610116 5.607090 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112030 43 H 7.364211 2.554670 4.507669 5.765411 5.434786 44 H 4.146800 2.310692 6.149885 3.359350 2.072128 45 H 3.494273 3.840550 6.765633 2.719231 2.043495 46 H 4.204408 4.648734 5.471387 2.622363 5.176810 47 H 3.462211 4.386495 6.569984 3.940044 5.954572 48 H 4.608838 3.468012 4.877591 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442325 6.430795 0.000000 9 N 9.176381 11.265823 7.627323 0.000000 10 C 1.320824 1.357194 5.736151 9.952874 0.000000 11 C 2.201438 1.321502 5.663099 11.335838 2.085608 12 C 2.431695 3.599831 3.369527 10.035430 3.470162 13 C 3.293630 4.409103 2.965390 10.001753 4.286426 14 C 4.606403 5.891173 2.475586 10.044272 5.723955 15 C 5.734114 6.925395 3.169171 10.357325 6.776802 16 C 4.710965 6.426966 1.304380 8.888125 5.982039 17 C 6.029217 8.036139 2.305425 7.756021 7.344984 18 C 5.241763 7.365721 1.377540 6.858431 6.547681 19 C 8.243815 10.390877 6.482208 1.162479 9.105174 20 C 5.630249 7.867189 2.461140 5.389747 6.854088 21 C 6.547425 8.799036 3.730687 4.829850 7.727826 22 C 7.270570 9.521321 4.875022 3.508335 8.343751 23 C 7.190359 9.401645 5.085704 2.591206 8.170483 24 C 6.363463 8.533020 4.248316 3.508902 7.345096 25 C 5.530828 7.726980 2.867744 4.831009 6.645736 26 C 4.018069 4.363503 4.421553 11.335314 4.647515 27 C 4.390314 4.473171 5.177616 11.501023 4.770024 28 C 5.474341 5.047072 6.526875 12.814194 5.615340 29 C 6.166010 5.501312 7.202011 13.905228 6.287931 30 C 5.907623 5.408154 6.683547 13.778272 6.194962 31 C 4.902426 4.858703 5.358713 12.559587 5.424184 32 H 2.100209 2.150289 6.357001 9.658104 1.081901 33 H 3.230214 2.148926 6.155773 12.279142 3.145715 34 H 3.253736 5.037945 1.905805 8.155854 4.394674 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899150 8.925824 3.349426 7.712846 8.199217 37 H 6.919607 9.124988 4.072021 5.633692 8.124358 38 H 8.103920 10.335533 5.833613 3.490935 9.145869 39 H 6.619737 8.676846 4.888208 3.492330 7.480774 40 H 5.115358 7.205844 2.520775 5.645355 6.206873 41 H 4.181888 4.544960 4.920267 10.692399 4.576214 42 H 7.113265 6.226653 8.275346 14.906665 7.112544 43 H 6.704507 6.077644 7.445160 14.691758 6.963778 44 H 3.259602 3.955545 4.080059 10.965153 4.116279 45 H 2.520741 4.186082 2.760404 9.208927 3.749353 46 H 5.634846 6.959447 2.985554 9.629294 6.662825 47 H 6.634149 7.914829 3.468625 10.540052 7.738669 48 H 6.076898 6.932245 4.175802 11.318454 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379857 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883196 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206961 4.782687 4.811616 3.912248 4.669269 18 C 6.669425 4.379720 4.263871 3.667461 4.342953 19 C 10.374499 8.959073 8.918725 8.913584 9.256458 20 C 7.386165 5.359539 5.275983 4.929739 5.473937 21 C 8.379384 6.405338 6.522815 6.142207 6.763192 22 C 9.258858 7.483802 7.588397 7.339766 7.878744 23 C 9.256724 7.670923 7.619976 7.537286 7.927645 24 C 8.367844 6.824733 6.587827 6.593386 6.867904 25 C 7.390208 5.626448 5.332676 5.231828 5.558174 26 C 3.299745 2.514497 1.523586 2.534748 2.994842 27 C 3.724045 3.582629 2.532698 3.619725 3.661318 28 C 4.385387 4.722796 3.806959 4.766751 4.653910 29 C 4.687414 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420316 4.634201 31 C 3.660610 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628246 7.627539 33 H 1.081162 2.855913 3.585503 4.860577 5.904342 34 H 4.397159 2.661771 1.921872 2.470082 3.062073 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125460 5.740514 5.870901 4.948538 5.668864 37 H 8.625134 6.561802 6.816816 6.309120 7.040326 38 H 10.098530 8.346808 8.551251 8.271033 8.857022 39 H 8.614995 7.279923 6.928044 7.069137 7.210624 40 H 6.837128 5.136377 4.614034 4.607226 4.787258 41 H 4.018572 3.823989 2.724626 3.859936 3.813268 42 H 5.519594 6.129948 5.434746 6.172661 6.057186 43 H 4.996909 5.073692 4.697673 5.095519 5.347372 44 H 2.718991 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068708 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707050 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749205 10.281014 6.755767 27 C 4.868255 7.229968 6.544738 10.512122 7.359888 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983921 8.545613 12.897762 9.538755 30 C 5.869174 8.214645 7.958923 12.719561 9.088156 31 C 4.527891 6.852969 6.606899 11.479948 7.760432 32 H 6.768169 7.946685 7.060858 8.904240 7.157147 33 H 5.721261 7.616366 7.214059 11.287730 8.079081 34 H 2.423306 4.170787 3.155573 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603772 2.939255 37 H 4.825936 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881614 4.632053 2.674489 3.407301 40 H 3.779800 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746491 6.893091 42 H 7.638027 10.050815 9.622183 13.915194 10.609144 43 H 6.515045 8.776700 8.662094 13.614899 9.866101 44 H 3.376756 5.133187 5.001424 9.872516 6.121801 45 H 2.554184 3.920947 3.532040 8.118882 4.475623 46 H 2.763856 4.791719 4.182509 8.565524 5.078146 47 H 2.689340 4.480398 4.393033 9.430212 5.579035 48 H 3.434342 5.703698 5.399226 10.233802 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029964 9.070148 9.021931 7.912595 6.702597 27 C 8.693261 9.599847 9.351822 8.128877 7.044991 28 C 10.076021 10.982751 10.710325 9.465551 8.406262 29 C 10.839031 11.845410 11.699223 10.509102 9.368462 30 C 10.323046 11.429449 11.446178 10.350727 9.120973 31 C 8.969697 10.100010 10.178245 9.135218 7.873593 32 H 7.940283 8.389086 8.111463 7.339850 6.831475 33 H 9.098701 10.063287 10.119539 9.214566 8.156751 34 H 5.101007 5.995346 5.840102 4.722209 3.528046 35 H 6.800795 8.069979 8.397423 7.540836 6.166306 36 H 2.928291 4.248914 5.272148 5.287065 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036020 8.656747 7.381733 6.399173 42 H 11.916319 12.911647 12.736542 11.525843 10.407203 43 H 11.054641 12.213246 12.312930 11.263328 10.000935 44 H 7.088615 8.245706 8.555077 7.776962 6.541116 45 H 5.419258 6.517941 6.812274 6.091300 4.901675 46 H 6.433233 7.420230 7.299540 6.144485 4.914640 47 H 6.774070 7.930423 8.086462 7.124111 5.812659 48 H 7.825989 8.928259 8.927681 7.816092 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616949 5.600281 6.417945 7.181056 7.194803 33 H 3.148157 3.671645 4.080247 4.070594 3.593794 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294816 8.306223 9.593912 10.024530 9.210571 37 H 8.335432 9.139970 10.509767 11.159162 10.518720 38 H 10.049563 10.624834 12.009950 12.843233 12.381164 39 H 8.134073 8.165246 9.447519 10.583531 10.567222 40 H 5.881356 6.107135 7.445942 8.457204 8.301733 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321366 3.651459 4.732496 5.438040 5.221052 47 H 4.004022 4.723063 5.635193 5.956287 5.402156 48 H 2.662844 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462102 0.000000 33 H 3.094457 4.161893 0.000000 34 H 4.431156 5.026041 4.972630 0.000000 35 H 2.829464 7.117590 4.766392 3.474561 0.000000 36 H 7.850878 8.751905 8.539370 5.213389 5.205144 37 H 9.141946 8.403463 9.278358 5.631060 6.814881 38 H 11.035659 9.149339 10.906074 7.019982 8.938919 39 H 9.429221 7.386038 9.487677 5.010176 8.078584 40 H 7.113774 6.459472 7.565909 2.740062 5.624286 41 H 3.368894 5.262452 4.235586 3.170677 4.520368 42 H 3.389605 7.960971 4.837568 6.929719 6.060490 43 H 2.135754 7.984204 4.096514 6.552614 4.572661 44 H 2.806492 5.154002 2.676839 3.641806 2.556949 45 H 4.104421 4.599070 3.786384 2.555046 3.024813 46 H 4.246076 7.405854 6.245128 2.639474 3.062180 47 H 4.424374 8.587222 6.821985 3.870944 2.512267 48 H 3.062524 7.870426 5.725291 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305462 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301639 4.959095 4.305496 0.000000 40 H 4.763459 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801655 10.082774 7.316167 5.416179 42 H 11.087534 12.242290 13.914774 11.558751 9.475785 43 H 9.723458 11.167127 13.133734 11.532037 9.223425 44 H 6.023850 7.103654 9.055044 8.290348 6.096562 45 H 4.826088 5.525877 7.338631 6.660652 4.587153 46 H 5.803126 6.868281 8.444915 6.372303 4.036962 47 H 5.371103 6.958233 8.858594 7.544090 5.157610 48 H 6.700431 8.105736 9.917368 8.081575 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986161 4.529482 0.000000 45 H 4.562592 7.194355 6.082833 1.772391 0.000000 46 H 3.490521 6.393202 6.056329 4.762126 4.404013 47 H 4.891512 6.870249 5.982052 4.903851 4.822664 48 H 3.550619 5.129055 4.541986 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594138070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000012 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 3.55D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 0.000000618 0.000000210 2 9 0.000000326 0.000001061 0.000000633 3 9 -0.000000308 0.000000481 -0.000000061 4 8 -0.000000119 -0.000000014 -0.000000054 5 7 0.000000686 -0.000000083 0.000000436 6 7 0.000000605 -0.000000491 0.000000176 7 7 0.000000998 -0.000000370 0.000000492 8 7 -0.000000237 0.000000059 -0.000000154 9 7 -0.000000437 -0.000002048 -0.000001108 10 6 0.000000837 -0.000000764 0.000000436 11 6 0.000000713 -0.000000179 0.000000546 12 6 0.000000477 0.000000187 0.000000418 13 6 0.000000006 0.000000364 0.000000116 14 6 -0.000000154 0.000000671 0.000000140 15 6 -0.000000536 0.000000771 -0.000000087 16 6 -0.000000083 0.000000312 0.000000064 17 6 -0.000000069 0.000000147 0.000000057 18 6 -0.000000118 -0.000000124 -0.000000197 19 6 -0.000000485 -0.000001665 -0.000001035 20 6 -0.000000207 -0.000000536 -0.000000351 21 6 -0.000000082 -0.000000740 -0.000000339 22 6 -0.000000124 -0.000001133 -0.000000564 23 6 -0.000000293 -0.000001336 -0.000000740 24 6 -0.000000447 -0.000001134 -0.000000696 25 6 -0.000000385 -0.000000730 -0.000000554 26 6 0.000000030 0.000000566 0.000000212 27 6 -0.000000196 0.000000433 0.000000096 28 6 -0.000000159 0.000000612 0.000000150 29 6 -0.000000032 0.000000987 0.000000339 30 6 0.000000108 0.000001130 0.000000552 31 6 0.000000191 0.000000891 0.000000513 32 1 0.000000910 -0.000001018 0.000000252 33 1 0.000000834 0.000000246 0.000000673 34 1 -0.000000129 -0.000000112 -0.000000173 35 1 -0.000000017 0.000000860 0.000000337 36 1 -0.000000033 0.000000143 0.000000049 37 1 0.000000036 -0.000000579 -0.000000185 38 1 -0.000000077 -0.000001268 -0.000000543 39 1 -0.000000584 -0.000001272 -0.000000928 40 1 -0.000000466 -0.000000583 -0.000000577 41 1 -0.000000255 0.000000149 -0.000000140 42 1 -0.000000050 0.000001142 0.000000396 43 1 0.000000244 0.000001405 0.000000715 44 1 0.000000596 0.000000432 0.000000584 45 1 0.000000459 0.000000010 0.000000327 46 1 -0.000000701 0.000000539 -0.000000293 47 1 -0.000000684 0.000000982 -0.000000112 48 1 -0.000000574 0.000000979 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000597 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 0.000000024 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= 1.05D-11 DEPred=-3.06D-12 R=-3.41D+00 Trust test=-3.41D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.12355180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.502545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976635 6.695427 2 9 0 -1.994690 10.815161 2.800199 3 9 0 2.387068 9.360033 -0.035992 4 8 0 1.081031 8.426383 4.479691 5 7 0 1.111806 11.204132 5.090488 6 7 0 2.122531 10.931646 5.940638 7 7 0 2.691121 12.623241 4.552734 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765541 4.212356 11.970359 10 6 0 3.042680 11.807418 5.578802 11 6 0 1.467813 12.209642 4.271985 12 6 0 -0.110349 10.433941 5.116214 13 6 0 -0.055250 9.193686 4.184282 14 6 0 -1.352906 8.342870 4.379063 15 6 0 -1.366167 7.118969 3.456173 16 6 0 -1.476040 7.894216 5.808500 17 6 0 -2.183965 7.277358 8.050536 18 6 0 -0.864696 7.031788 7.769195 19 6 0 2.980429 4.692421 11.260082 20 6 0 0.122871 6.437171 8.679381 21 6 0 -0.115398 6.360246 10.059251 22 6 0 0.815454 5.786600 10.908681 23 6 0 2.015176 5.282117 10.387266 24 6 0 2.268702 5.360174 9.011578 25 6 0 1.328065 5.933184 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185418 9.289381 1.978348 28 6 0 1.299983 9.719842 0.665839 29 6 0 0.336204 10.505662 0.054433 30 6 0 -0.782284 10.869040 0.796879 31 6 0 -0.894952 10.438597 2.108464 32 1 0 4.000107 11.862383 6.079625 33 1 0 0.813084 12.606163 3.508432 34 1 0 0.897909 7.979768 5.329481 35 1 0 -2.211509 8.977345 4.142497 36 1 0 -2.733960 7.070009 8.957331 37 1 0 -1.029297 6.766896 10.479610 38 1 0 0.623722 5.734060 11.974924 39 1 0 3.197095 4.969562 8.608829 40 1 0 1.518926 5.987313 7.104942 41 1 0 1.958322 8.675349 2.423474 42 1 0 0.459784 10.823357 -0.974728 43 1 0 -1.569055 11.481930 0.371085 44 1 0 -0.941547 11.084415 4.839240 45 1 0 -0.251312 10.109647 6.148734 46 1 0 -0.485294 6.498883 3.638161 47 1 0 -2.260642 6.517204 3.635763 48 1 0 -1.365692 7.427315 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916354 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441393 3.879052 5.595337 2.844277 0.000000 6 N 5.931238 5.179521 6.185470 3.081466 1.348543 7 N 7.626796 5.319527 5.638917 4.495703 2.190271 8 N 2.553702 5.260923 7.401867 2.757459 4.375177 9 N 9.342805 12.683419 13.135875 9.004150 10.161686 10 C 7.211647 5.837835 6.159987 4.060482 2.081029 11 C 6.590655 4.012438 5.246329 3.808647 1.344522 12 C 4.083918 3.009983 5.825427 2.419676 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002819 5.874925 2.437448 3.842884 15 C 3.712545 3.806203 5.595030 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333870 9.519654 4.973066 5.919758 18 C 2.540639 6.346787 8.770156 4.068364 5.337648 19 C 8.183165 11.567600 12.236828 7.970187 9.162861 20 C 3.979676 7.629917 9.467176 4.744726 6.048310 21 C 4.695247 8.721917 10.824739 6.068925 7.046833 22 C 6.069245 9.946397 11.620037 6.954919 7.955429 23 C 6.759229 10.210641 11.198750 6.757106 7.996386 24 C 6.292592 9.301324 9.892997 5.599125 7.131984 25 C 4.977816 7.982388 8.956415 4.461152 6.108880 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648090 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835391 3.614981 2.350891 4.945814 5.143080 30 C 6.922492 2.342247 3.607710 4.796000 4.704779 31 C 5.602185 1.352672 4.066159 3.684594 3.674995 32 H 7.998991 6.912952 6.801795 4.784025 3.123134 33 H 6.771967 3.404832 5.057443 4.299500 2.134907 34 H 4.096821 4.775338 5.736813 0.977314 3.240276 35 H 2.843563 2.286119 6.225202 3.355306 4.111167 36 H 2.447718 7.244512 10.599481 6.036818 6.843491 37 H 4.419104 8.734631 11.356663 6.573158 7.301782 38 H 6.765907 10.809683 12.669616 7.977234 8.806553 39 H 7.118197 9.739910 9.729610 5.785942 7.456341 40 H 4.922004 7.361007 7.944926 3.610091 5.607047 41 H 6.555292 4.510767 2.588742 2.249367 3.771511 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364213 2.554670 4.507669 5.765411 5.434791 44 H 4.146809 2.310692 6.149883 3.359350 2.072128 45 H 3.494274 3.840547 6.765634 2.719232 2.043495 46 H 4.204407 4.648732 5.471384 2.622365 5.176809 47 H 3.462207 4.386494 6.569982 3.940045 5.954571 48 H 4.608836 3.468009 4.877591 3.358152 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442321 6.430789 0.000000 9 N 9.176376 11.265812 7.627323 0.000000 10 C 1.320824 1.357194 5.736145 9.952863 0.000000 11 C 2.201438 1.321502 5.663095 11.335832 2.085608 12 C 2.431695 3.599831 3.369529 10.035434 3.470162 13 C 3.293633 4.409100 2.965391 10.001755 4.286427 14 C 4.606402 5.891172 2.475586 10.044272 5.723954 15 C 5.734116 6.925392 3.169172 10.357325 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029212 8.036140 2.305425 7.756022 7.344980 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243810 10.390867 6.482208 1.162479 9.105163 20 C 5.630245 7.867184 2.461140 5.389747 6.854081 21 C 6.547442 8.799056 3.730690 4.829850 7.727843 22 C 7.270585 9.521337 4.875024 3.508335 8.343764 23 C 7.190355 9.401636 5.085705 2.591206 8.170474 24 C 6.363437 8.532987 4.248314 3.508902 7.345062 25 C 5.530799 7.726946 2.867741 4.831009 6.645702 26 C 4.018077 4.363503 4.421553 11.335314 4.647521 27 C 4.390325 4.473168 5.177615 11.501021 4.770032 28 C 5.474354 5.047073 6.526874 12.814193 5.615351 29 C 6.166022 5.501317 7.202011 13.905227 6.287944 30 C 5.907632 5.408162 6.683547 13.778272 6.194974 31 C 4.902434 4.858709 5.358714 12.559588 5.424193 32 H 2.100209 2.150289 6.356993 9.658089 1.081901 33 H 3.230214 2.148926 6.155771 12.279137 3.145715 34 H 3.253735 5.037935 1.905805 8.155854 4.394668 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899144 8.925826 3.349426 7.712848 8.199212 37 H 6.919641 9.125028 4.072026 5.633691 8.124394 38 H 8.103946 10.335563 5.833616 3.490935 9.145896 39 H 6.619696 8.676792 4.888205 3.492330 7.480721 40 H 5.115308 7.205786 2.520769 5.645355 6.206815 41 H 4.181899 4.544953 4.920266 10.692397 4.576220 42 H 7.113278 6.226659 8.275346 14.906664 7.112558 43 H 6.704516 6.077655 7.445161 14.691759 6.963790 44 H 3.259600 3.955547 4.080064 10.965160 4.116279 45 H 2.520738 4.186082 2.760407 9.208934 3.749351 46 H 5.634850 6.959441 2.985555 9.629294 6.662825 47 H 6.634150 7.914827 3.468625 10.540051 7.738669 48 H 6.076903 6.932243 4.175803 11.318454 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552341 0.000000 14 C 4.787468 2.541637 1.563887 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965565 2.518998 1.503243 2.479218 17 C 7.206966 4.782692 4.811618 3.912248 4.669267 18 C 6.669426 4.379724 4.263873 3.667461 4.342952 19 C 10.374493 8.959077 8.918727 8.913584 9.256458 20 C 7.386165 5.359544 5.275985 4.929740 5.473937 21 C 8.379405 6.405359 6.522826 6.142211 6.763189 22 C 9.258876 7.483820 7.588407 7.339769 7.878741 23 C 9.256720 7.670928 7.619978 7.537286 7.927645 24 C 8.367818 6.824723 6.587819 6.593384 6.867908 25 C 7.390180 5.626435 5.332666 5.231825 5.558178 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724036 3.582629 2.532698 3.619725 3.661317 28 C 4.385380 4.722797 3.806959 4.766751 4.653908 29 C 4.687412 5.081946 4.350881 5.121835 5.093093 30 C 4.351610 4.392888 3.848361 4.420315 4.634198 31 C 3.660612 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211544 6.628245 7.627541 33 H 1.081162 2.855914 3.585495 4.860575 5.904335 34 H 4.397149 2.661771 1.921872 2.470082 3.062075 35 H 4.899176 2.735812 2.167488 1.093491 2.153882 36 H 8.125466 5.740519 5.870903 4.948537 5.668862 37 H 8.625175 6.561836 6.816835 6.309127 7.040320 38 H 10.098561 8.346834 8.551265 8.271037 8.857017 39 H 8.614951 7.279902 6.928030 7.069133 7.210629 40 H 6.837078 5.136348 4.614013 4.607221 4.787267 41 H 4.018559 3.823989 2.724626 3.859936 3.813268 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996915 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188457 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541134 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281015 6.755768 27 C 4.868255 7.229968 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214647 7.958924 12.719561 9.088157 31 C 4.527892 6.852971 6.606901 11.479949 7.760433 32 H 6.768164 7.946678 7.060850 8.904226 7.157137 33 H 5.721263 7.616375 7.214063 11.287726 8.079082 34 H 2.423306 4.170787 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737559 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183335 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885019 7.125780 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915193 10.609144 43 H 6.515046 8.776702 8.662096 13.614900 9.866103 44 H 3.376762 5.133196 5.001432 9.872522 6.121809 45 H 2.554184 3.920951 3.532046 8.118889 4.475631 46 H 2.763856 4.791718 4.182508 8.565524 5.078146 47 H 2.689339 4.480394 4.393031 9.430212 5.579034 48 H 3.434342 5.703696 5.399226 10.233803 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029974 9.070156 9.021932 7.912587 6.702588 27 C 8.693270 9.599854 9.351822 8.128868 7.044980 28 C 10.076029 10.982758 10.710324 9.465541 8.406252 29 C 10.839040 11.845418 11.699222 10.509093 9.368453 30 C 10.323056 11.429458 11.446179 10.350719 9.120965 31 C 8.969708 10.100019 10.178247 9.135211 7.873584 32 H 7.940297 8.389097 8.111450 7.339811 6.831436 33 H 9.098724 10.063306 10.119537 9.214542 8.156727 34 H 5.101016 5.995353 5.840102 4.722201 3.528036 35 H 6.800799 8.069982 8.397424 7.540833 6.166303 36 H 2.928286 4.248911 5.272150 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244095 9.036026 8.656746 7.381723 6.399161 42 H 11.916328 12.911655 12.736542 11.525834 10.407193 43 H 11.054651 12.213255 12.312932 11.263321 10.000927 44 H 7.088639 8.245727 8.555084 7.776955 6.541107 45 H 5.419282 6.517962 6.812281 6.091292 4.901665 46 H 6.433229 7.420226 7.299540 6.144490 4.914645 47 H 6.774061 7.930415 8.086461 7.124118 5.812667 48 H 7.825987 8.928257 8.927682 7.816095 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616957 5.600294 6.417961 7.181073 7.194817 33 H 3.148145 3.671625 4.080227 4.070581 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039805 4.996902 5.053599 4.100530 36 H 7.294817 8.306223 9.593912 10.024530 9.210573 37 H 8.335450 9.139986 10.509783 11.159179 10.518739 38 H 10.049577 10.624846 12.009962 12.843246 12.381178 39 H 8.134058 8.165229 9.447501 10.583515 10.567207 40 H 5.881337 6.107114 7.445922 8.457185 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651457 4.732493 5.438037 5.221049 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187462 3.923780 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462112 0.000000 33 H 3.094453 4.161893 0.000000 34 H 4.431156 5.026037 4.972619 0.000000 35 H 2.829465 7.117590 4.766395 3.474561 0.000000 36 H 7.850880 8.751897 8.539381 5.213389 5.205143 37 H 9.141965 8.403497 9.278401 5.631075 6.814889 38 H 11.035673 9.149365 10.906106 7.019993 8.938923 39 H 9.429207 7.385979 9.487636 5.010162 8.078580 40 H 7.113757 6.459411 7.565863 2.740037 5.624280 41 H 3.368894 5.262463 4.235564 3.170676 4.520369 42 H 3.389605 7.960989 4.837555 6.929719 6.060491 43 H 2.135754 7.984218 4.096515 6.552613 4.572662 44 H 2.806490 5.154002 2.676845 3.641808 2.556951 45 H 4.104420 4.599067 3.786387 2.555048 3.024809 46 H 4.246074 7.405856 6.245117 2.639476 3.062180 47 H 4.424373 8.587222 6.821981 3.870945 2.512267 48 H 3.062522 7.870431 5.725282 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305448 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763467 4.299950 4.958049 2.472599 0.000000 41 H 8.202799 8.801669 10.082784 7.316149 5.416157 42 H 11.087534 12.242307 13.914787 11.558735 9.475767 43 H 9.723460 11.167146 13.133749 11.532023 9.223409 44 H 6.023859 7.103692 9.055074 8.290331 6.096539 45 H 4.826092 5.525914 7.338661 6.660635 4.587125 46 H 5.803124 6.868274 8.444909 6.372311 4.036975 47 H 5.371099 6.958218 8.858582 7.544102 5.157627 48 H 6.700429 8.105732 9.917364 8.081580 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490520 6.393199 6.056326 4.762128 4.404014 47 H 4.891512 6.870247 5.982050 4.903854 4.822663 48 H 3.550620 5.129053 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594676010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2669 38. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2267 229. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000057 0.000000593 0.000000235 2 9 0.000000289 0.000001077 0.000000657 3 9 -0.000000345 0.000000493 -0.000000039 4 8 -0.000000123 -0.000000016 -0.000000139 5 7 0.000000585 -0.000000229 0.000000392 6 7 0.000000686 -0.000000542 0.000000318 7 7 0.000000937 -0.000000476 0.000000570 8 7 -0.000000221 0.000000011 -0.000000142 9 7 -0.000000502 -0.000002008 -0.000001168 10 6 0.000000829 -0.000000651 0.000000225 11 6 0.000000876 0.000000055 0.000000618 12 6 0.000000431 0.000000143 0.000000378 13 6 0.000000075 0.000000321 0.000000186 14 6 -0.000000132 0.000000625 0.000000140 15 6 -0.000000542 0.000000777 -0.000000087 16 6 -0.000000039 0.000000400 0.000000067 17 6 -0.000000072 0.000000156 0.000000013 18 6 -0.000000166 -0.000000106 -0.000000133 19 6 -0.000000180 -0.000001855 -0.000000760 20 6 -0.000000201 -0.000000539 -0.000000310 21 6 -0.000000123 -0.000000701 -0.000000414 22 6 -0.000000233 -0.000001055 -0.000000520 23 6 -0.000000415 -0.000001272 -0.000000782 24 6 -0.000000455 -0.000001127 -0.000000906 25 6 -0.000000414 -0.000000738 -0.000000586 26 6 0.000000007 0.000000564 0.000000238 27 6 -0.000000116 0.000000413 0.000000021 28 6 -0.000000171 0.000000632 0.000000119 29 6 -0.000000026 0.000000987 0.000000371 30 6 0.000000159 0.000001124 0.000000508 31 6 0.000000146 0.000000924 0.000000441 32 1 0.000000872 -0.000001042 0.000000232 33 1 0.000000813 0.000000238 0.000000693 34 1 -0.000000174 -0.000000115 -0.000000127 35 1 -0.000000018 0.000000890 0.000000323 36 1 0.000000002 0.000000129 0.000000021 37 1 0.000000078 -0.000000546 -0.000000187 38 1 -0.000000038 -0.000001242 -0.000000505 39 1 -0.000000568 -0.000001328 -0.000000916 40 1 -0.000000492 -0.000000621 -0.000000572 41 1 -0.000000256 0.000000144 -0.000000127 42 1 -0.000000048 0.000001134 0.000000416 43 1 0.000000244 0.000001401 0.000000731 44 1 0.000000574 0.000000433 0.000000572 45 1 0.000000464 0.000000035 0.000000373 46 1 -0.000000683 0.000000539 -0.000000288 47 1 -0.000000685 0.000000982 -0.000000112 48 1 -0.000000570 0.000000985 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000598 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 0.000000040 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= -6.78D-11 DEPred=-5.50D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.69838319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 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R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 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D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.817643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976627 6.695421 2 9 0 -1.994690 10.815156 2.800201 3 9 0 2.387079 9.360051 -0.035986 4 8 0 1.081034 8.426378 4.479689 5 7 0 1.111798 11.204132 5.090492 6 7 0 2.122535 10.931640 5.940626 7 7 0 2.691095 12.623264 4.552745 8 7 0 -0.489727 7.380860 6.490457 9 7 0 3.765536 4.212354 11.970362 10 6 0 3.042672 11.807426 5.578795 11 6 0 1.467787 12.209660 4.272003 12 6 0 -0.110351 10.433931 5.116218 13 6 0 -0.055248 9.193681 4.184281 14 6 0 -1.352903 8.342860 4.379058 15 6 0 -1.366157 7.118961 3.456165 16 6 0 -1.476039 7.894205 5.808493 17 6 0 -2.183964 7.277355 8.050532 18 6 0 -0.864696 7.031784 7.769191 19 6 0 2.980425 4.692420 11.260084 20 6 0 0.122872 6.437168 8.679378 21 6 0 -0.115374 6.360299 10.059255 22 6 0 0.815477 5.786653 10.908688 23 6 0 2.015174 5.282116 10.387267 24 6 0 2.268677 5.360119 9.011571 25 6 0 1.328041 5.933129 8.170862 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185425 9.289388 1.978351 28 6 0 1.299992 9.719855 0.665844 29 6 0 0.336211 10.505674 0.054439 30 6 0 -0.782280 10.869045 0.796884 31 6 0 -0.894949 10.438597 2.108467 32 1 0 4.000104 11.862391 6.079608 33 1 0 0.813046 12.606188 3.508464 34 1 0 0.897912 7.979761 5.329479 35 1 0 -2.211506 8.977334 4.142490 36 1 0 -2.733958 7.070004 8.957327 37 1 0 -1.029252 6.766994 10.479617 38 1 0 0.623764 5.734156 11.974936 39 1 0 3.197050 4.969465 8.608819 40 1 0 1.518883 5.987217 7.104928 41 1 0 1.958329 8.675357 2.423476 42 1 0 0.459793 10.823374 -0.974720 43 1 0 -1.569052 11.481935 0.371091 44 1 0 -0.941554 11.084401 4.839247 45 1 0 -0.251311 10.109634 6.148738 46 1 0 -0.485284 6.498877 3.638157 47 1 0 -2.260632 6.517195 3.635751 48 1 0 -1.365679 7.427309 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441387 3.879046 5.595333 2.844282 0.000000 6 N 5.931241 5.179515 6.185448 3.081460 1.348543 7 N 7.626789 5.319515 5.638922 4.495719 2.190271 8 N 2.553702 5.260921 7.401869 2.757459 4.375179 9 N 9.342804 12.683416 13.135879 9.004150 10.161687 10 C 7.211647 5.837825 6.159969 4.060486 2.081029 11 C 6.590644 4.012429 5.246345 3.808666 1.344522 12 C 4.083910 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712550 3.806205 5.595033 2.957310 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333864 9.519655 4.973065 5.919751 18 C 2.540638 6.346783 8.770157 4.068363 5.337644 19 C 8.183164 11.567596 12.236832 7.970187 9.162861 20 C 3.979676 7.629912 9.467178 4.744725 6.048307 21 C 4.695248 8.721895 10.824726 6.068907 7.046792 22 C 6.069246 9.946378 11.620026 6.954904 7.955393 23 C 6.759228 10.210637 11.198753 6.757105 7.996385 24 C 6.292590 9.301335 9.893016 5.599142 7.132020 25 C 4.977813 7.982401 8.956435 4.461172 6.108920 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654735 28 C 7.588177 4.075548 1.343050 4.033168 4.670761 29 C 7.835390 3.614981 2.350891 4.945814 5.143074 30 C 6.922489 2.342247 3.607710 4.796000 4.704772 31 C 5.602181 1.352672 4.066159 3.684594 3.674990 32 H 7.998996 6.912942 6.801768 4.784025 3.123134 33 H 6.771949 3.404822 5.057481 4.299525 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240282 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447720 7.244507 10.599483 6.036817 6.843483 37 H 4.419106 8.734593 11.356636 6.573126 7.301709 38 H 6.765909 10.809654 12.669596 7.977210 8.806497 39 H 7.118193 9.739933 9.729643 5.785973 7.456404 40 H 4.921999 7.361036 7.944962 3.610137 5.607126 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112028 43 H 7.364209 2.554670 4.507669 5.765411 5.434784 44 H 4.146794 2.310692 6.149885 3.359350 2.072127 45 H 3.494269 3.840551 6.765633 2.719231 2.043495 46 H 4.204410 4.648735 5.471390 2.622363 5.176811 47 H 3.462215 4.386495 6.569986 3.940043 5.954572 48 H 4.608840 3.468014 4.877593 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430797 0.000000 9 N 9.176381 11.265827 7.627323 0.000000 10 C 1.320824 1.357194 5.736154 9.952877 0.000000 11 C 2.201438 1.321502 5.663100 11.335840 2.085608 12 C 2.431695 3.599831 3.369525 10.035427 3.470162 13 C 3.293628 4.409105 2.965390 10.001753 4.286425 14 C 4.606402 5.891175 2.475585 10.044272 5.723955 15 C 5.734112 6.925398 3.169171 10.357325 6.776802 16 C 4.710966 6.426967 1.304380 8.888124 5.982041 17 C 6.029215 8.036134 2.305425 7.756020 7.344982 18 C 5.241762 7.365719 1.377540 6.858430 6.547680 19 C 8.243815 10.390880 6.482207 1.162479 9.105176 20 C 5.630248 7.867188 2.461140 5.389747 6.854088 21 C 6.547404 8.799014 3.730685 4.829851 7.727805 22 C 7.270552 9.521302 4.875020 3.508336 8.343732 23 C 7.190359 9.401647 5.085704 2.591206 8.170485 24 C 6.363482 8.533044 4.248317 3.508902 7.345120 25 C 5.530848 7.727004 2.867746 4.831009 6.645761 26 C 4.018064 4.363504 4.421553 11.335314 4.647512 27 C 4.390307 4.473174 5.177616 11.501023 4.770020 28 C 5.474333 5.047074 6.526875 12.814195 5.615334 29 C 6.166003 5.501311 7.202011 13.905228 6.287925 30 C 5.907618 5.408152 6.683547 13.778272 6.194957 31 C 4.902422 4.858702 5.358713 12.559586 5.424181 32 H 2.100209 2.150289 6.357004 9.658108 1.081901 33 H 3.230214 2.148926 6.155774 12.279143 3.145715 34 H 3.253735 5.037950 1.905805 8.155854 4.394676 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899148 8.925818 3.349426 7.712844 8.199214 37 H 6.919572 9.124948 4.072017 5.633693 8.124320 38 H 8.103891 10.335501 5.833611 3.490935 9.145838 39 H 6.619771 8.676886 4.888211 3.492330 7.480814 40 H 5.115399 7.205889 2.520779 5.645355 6.206919 41 H 4.181880 4.544965 4.920268 10.692400 4.576210 42 H 7.113258 6.226652 8.275346 14.906665 7.112538 43 H 6.704503 6.077641 7.445160 14.691757 6.963773 44 H 3.259603 3.955543 4.080056 10.965150 4.116279 45 H 2.520743 4.186082 2.760403 9.208923 3.749354 46 H 5.634844 6.959452 2.985554 9.629294 6.662826 47 H 6.634148 7.914832 3.468626 10.540053 7.738669 48 H 6.076894 6.932247 4.175802 11.318454 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379861 1.552341 0.000000 14 C 4.787472 2.541637 1.563887 0.000000 15 C 5.883200 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206955 4.782681 4.811614 3.912248 4.669272 18 C 6.669423 4.379715 4.263869 3.667461 4.342954 19 C 10.374500 8.959070 8.918725 8.913584 9.256459 20 C 7.386163 5.359535 5.275982 4.929739 5.473938 21 C 8.379362 6.405320 6.522805 6.142204 6.763196 22 C 9.258839 7.483786 7.588389 7.339764 7.878747 23 C 9.256724 7.670920 7.619975 7.537285 7.927646 24 C 8.367863 6.824743 6.587833 6.593388 6.867902 25 C 7.390228 5.626459 5.332683 5.231830 5.558171 26 C 3.299749 2.514497 1.523586 2.534748 2.994843 27 C 3.724051 3.582629 2.532698 3.619726 3.661319 28 C 4.385392 4.722796 3.806959 4.766751 4.653912 29 C 4.687417 5.081946 4.350881 5.121835 5.093096 30 C 4.351609 4.392888 3.848361 4.420316 4.634202 31 C 3.660611 3.108406 2.562015 3.123687 3.613629 32 H 3.130600 4.456956 5.211540 6.628246 7.627538 33 H 1.081162 2.855913 3.585509 4.860580 5.904348 34 H 4.397164 2.661771 1.921872 2.470082 3.062073 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125453 5.740508 5.870899 4.948538 5.668868 37 H 8.625096 6.561772 6.816799 6.309115 7.040331 38 H 10.098500 8.346785 8.551238 8.271029 8.857027 39 H 8.615030 7.279941 6.928057 7.069140 7.210619 40 H 6.837168 5.136403 4.614051 4.607231 4.787250 41 H 4.018580 3.823988 2.724626 3.859937 3.813270 42 H 5.519597 6.129948 5.434746 6.172662 6.057187 43 H 4.996908 5.073692 4.697673 5.095519 5.347373 44 H 2.718988 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068714 4.220177 2.783011 2.168403 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862983 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719455 3.025727 2.501354 3.715883 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798542 24 C 5.541136 4.942205 3.762445 2.451167 2.423812 25 C 4.158061 3.762393 2.485251 3.716588 1.401812 26 C 3.860724 6.240622 5.749204 10.281014 6.755766 27 C 4.868256 7.229968 6.544738 10.512122 7.359887 28 C 6.122596 8.522756 7.897413 11.846387 8.739472 29 C 6.573672 8.983921 8.545612 12.897762 9.538754 30 C 5.869174 8.214644 7.958922 12.719560 9.088154 31 C 4.527891 6.852967 6.606897 11.479947 7.760430 32 H 6.768171 7.946684 7.060859 8.904244 7.157148 33 H 5.721261 7.616358 7.214055 11.287731 8.079078 34 H 2.423307 4.170787 3.155573 7.093346 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215236 6.603770 2.939254 37 H 4.825932 2.737569 2.728297 4.581539 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183339 5.881611 4.632052 2.674488 3.407301 40 H 3.779802 4.033571 2.685854 4.591071 2.151789 41 H 4.885020 7.125782 6.264780 9.746492 6.893091 42 H 7.638027 10.050815 9.622183 13.915194 10.609144 43 H 6.515045 8.776698 8.662093 13.614898 9.866100 44 H 3.376753 5.133180 5.001418 9.872512 6.121796 45 H 2.554183 3.920941 3.532035 8.118879 4.475618 46 H 2.763856 4.791722 4.182510 8.565524 5.078147 47 H 2.689340 4.480403 4.393035 9.430214 5.579038 48 H 3.434342 5.703701 5.399227 10.233802 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029955 9.070140 9.021930 7.912602 6.702605 27 C 8.693254 9.599840 9.351822 8.128885 7.044999 28 C 10.076014 10.982745 10.710326 9.465559 8.406270 29 C 10.839023 11.845403 11.699223 10.509109 9.368469 30 C 10.323037 11.429441 11.446177 10.350734 9.120980 31 C 8.969688 10.100002 10.178244 9.135224 7.873599 32 H 7.940263 8.389068 8.111467 7.339876 6.831501 33 H 9.098679 10.063269 10.119539 9.214584 8.156770 34 H 5.100999 5.995339 5.840101 4.722216 3.528055 35 H 6.800791 8.069976 8.397423 7.540838 6.166309 36 H 2.928295 4.248916 5.272146 5.287060 4.290786 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244081 9.036014 8.656748 7.381742 6.399182 42 H 11.916311 12.911640 12.736542 11.525850 10.407210 43 H 11.054631 12.213237 12.312929 11.263334 10.000942 44 H 7.088597 8.245690 8.555073 7.776970 6.541125 45 H 5.419238 6.517923 6.812269 6.091308 4.901686 46 H 6.433238 7.420233 7.299540 6.144481 4.914635 47 H 6.774079 7.930431 8.086464 7.124107 5.812653 48 H 7.825991 8.928261 8.927681 7.816090 6.534622 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616944 5.600275 6.417936 7.181048 7.194797 33 H 3.148166 3.671659 4.080261 4.070605 3.593800 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335416 9.139956 10.509753 11.159147 10.518704 38 H 10.049551 10.624823 12.009940 12.843221 12.381151 39 H 8.134086 8.165260 9.447533 10.583545 10.567234 40 H 5.881373 6.107153 7.445958 8.457219 8.301747 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651462 4.732499 5.438043 5.221055 47 H 4.004023 4.723064 5.635195 5.956288 5.402157 48 H 2.662844 3.187463 3.923783 4.232162 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462097 0.000000 33 H 3.094462 4.161893 0.000000 34 H 4.431156 5.026042 4.972638 0.000000 35 H 2.829463 7.117590 4.766392 3.474561 0.000000 36 H 7.850877 8.751904 8.539361 5.213389 5.205144 37 H 9.141929 8.403426 9.278320 5.631047 6.814875 38 H 11.035646 9.149308 10.906045 7.019972 8.938914 39 H 9.429233 7.386083 9.487709 5.010188 8.078589 40 H 7.113789 6.459520 7.565945 2.740083 5.624291 41 H 3.368894 5.262445 4.235601 3.170677 4.520368 42 H 3.389605 7.960961 4.837578 6.929719 6.060490 43 H 2.135754 7.984198 4.096517 6.552614 4.572660 44 H 2.806492 5.154003 2.676834 3.641806 2.556948 45 H 4.104422 4.599072 3.786381 2.555045 3.024814 46 H 4.246078 7.405854 6.245137 2.639473 3.062180 47 H 4.424374 8.587221 6.821990 3.870945 2.512267 48 H 3.062525 7.870423 5.725299 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707946 2.456664 0.000000 39 H 6.301633 4.959095 4.305496 0.000000 40 H 4.763451 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801642 10.082764 7.316183 5.416198 42 H 11.087534 12.242276 13.914763 11.558765 9.475800 43 H 9.723456 11.167111 13.133722 11.532049 9.223439 44 H 6.023843 7.103624 9.055021 8.290365 6.096584 45 H 4.826081 5.525844 7.338607 6.660670 4.587178 46 H 5.803129 6.868287 8.444921 6.372297 4.036952 47 H 5.371109 6.958246 8.858606 7.544081 5.157596 48 H 6.700434 8.105739 9.917371 8.081572 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490524 6.393205 6.056331 4.762125 4.404013 47 H 4.891514 6.870250 5.982052 4.903850 4.822664 48 H 3.550620 5.129057 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594209899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000038 0.000006 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 728 42. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000021 0.000000608 0.000000215 2 9 0.000000347 0.000001057 0.000000627 3 9 -0.000000295 0.000000466 -0.000000060 4 8 -0.000000092 -0.000000020 -0.000000016 5 7 0.000000687 -0.000000029 0.000000500 6 7 0.000000591 -0.000000553 0.000000140 7 7 0.000001017 -0.000000373 0.000000536 8 7 -0.000000117 0.000000025 -0.000000098 9 7 -0.000000403 -0.000002070 -0.000001078 10 6 0.000000860 -0.000000692 0.000000419 11 6 0.000000693 -0.000000246 0.000000448 12 6 0.000000439 0.000000251 0.000000406 13 6 -0.000000020 0.000000329 0.000000132 14 6 -0.000000183 0.000000608 0.000000109 15 6 -0.000000556 0.000000814 -0.000000094 16 6 -0.000000221 0.000000409 0.000000070 17 6 -0.000000053 0.000000161 0.000000035 18 6 -0.000000125 -0.000000122 -0.000000200 19 6 -0.000000536 -0.000001624 -0.000001079 20 6 -0.000000208 -0.000000541 -0.000000415 21 6 -0.000000080 -0.000000730 -0.000000296 22 6 -0.000000152 -0.000001142 -0.000000533 23 6 -0.000000258 -0.000001355 -0.000000761 24 6 -0.000000409 -0.000001133 -0.000000666 25 6 -0.000000402 -0.000000720 -0.000000565 26 6 0.000000020 0.000000560 0.000000224 27 6 -0.000000177 0.000000425 0.000000095 28 6 -0.000000178 0.000000645 0.000000119 29 6 -0.000000032 0.000000966 0.000000358 30 6 0.000000109 0.000001131 0.000000568 31 6 0.000000159 0.000000915 0.000000489 32 1 0.000000917 -0.000001028 0.000000266 33 1 0.000000845 0.000000242 0.000000692 34 1 -0.000000118 -0.000000117 -0.000000195 35 1 -0.000000011 0.000000860 0.000000341 36 1 -0.000000059 0.000000140 0.000000029 37 1 0.000000034 -0.000000601 -0.000000180 38 1 -0.000000084 -0.000001269 -0.000000551 39 1 -0.000000591 -0.000001264 -0.000000935 40 1 -0.000000451 -0.000000582 -0.000000571 41 1 -0.000000256 0.000000139 -0.000000133 42 1 -0.000000055 0.000001144 0.000000396 43 1 0.000000252 0.000001403 0.000000714 44 1 0.000000592 0.000000420 0.000000623 45 1 0.000000468 0.000000002 0.000000307 46 1 -0.000000682 0.000000529 -0.000000286 47 1 -0.000000672 0.000000988 -0.000000112 48 1 -0.000000574 0.000000974 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000597 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 0.000000038 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= 9.00D-11 DEPred=-1.82D-11 R=-4.95D+00 Trust test=-4.95D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.33278245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 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-0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-1.523108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976629 6.695424 2 9 0 -1.994689 10.815162 2.800201 3 9 0 2.387068 9.360034 -0.035992 4 8 0 1.081031 8.426382 4.479690 5 7 0 1.111806 11.204130 5.090489 6 7 0 2.122533 10.931642 5.940636 7 7 0 2.691121 12.623241 4.552736 8 7 0 -0.489728 7.380869 6.490461 9 7 0 3.765542 4.212362 11.970361 10 6 0 3.042682 11.807415 5.578802 11 6 0 1.467813 12.209642 4.271988 12 6 0 -0.110348 10.433939 5.116215 13 6 0 -0.055250 9.193686 4.184282 14 6 0 -1.352907 8.342869 4.379063 15 6 0 -1.366167 7.118969 3.456171 16 6 0 -1.476041 7.894214 5.808498 17 6 0 -2.183966 7.277354 8.050534 18 6 0 -0.864697 7.031787 7.769194 19 6 0 2.980430 4.692425 11.260083 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115396 6.360251 10.059251 22 6 0 0.815456 5.786607 10.908682 23 6 0 2.015177 5.282120 10.387267 24 6 0 2.268701 5.360172 9.011578 25 6 0 1.328063 5.933180 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185418 9.289381 1.978348 28 6 0 1.299983 9.719844 0.665840 29 6 0 0.336204 10.505665 0.054434 30 6 0 -0.782284 10.869042 0.796881 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000109 11.862379 6.079623 33 1 0 0.813083 12.606165 3.508437 34 1 0 0.897909 7.979767 5.329481 35 1 0 -2.211509 8.977345 4.142497 36 1 0 -2.733962 7.070002 8.957328 37 1 0 -1.029294 6.766905 10.479610 38 1 0 0.623726 5.734071 11.974925 39 1 0 3.197092 4.969557 8.608830 40 1 0 1.518923 5.987305 7.104941 41 1 0 1.958321 8.675349 2.423473 42 1 0 0.459785 10.823360 -0.974726 43 1 0 -1.569055 11.481934 0.371087 44 1 0 -0.941547 11.084413 4.839242 45 1 0 -0.251311 10.109645 6.148735 46 1 0 -0.485294 6.498883 3.638159 47 1 0 -2.260643 6.517204 3.635761 48 1 0 -1.365692 7.427316 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441395 3.879051 5.595337 2.844277 0.000000 6 N 5.931241 5.179520 6.185468 3.081464 1.348543 7 N 7.626799 5.319525 5.638918 4.495704 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683417 13.135875 9.004150 10.161681 10 C 7.211650 5.837833 6.159985 4.060482 2.081029 11 C 6.590657 4.012437 5.246331 3.808648 1.344522 12 C 4.083920 3.009983 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712544 3.806204 5.595029 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333870 9.519654 4.973067 5.919760 18 C 2.540639 6.346787 8.770156 4.068364 5.337647 19 C 8.183165 11.567598 12.236828 7.970187 9.162857 20 C 3.979676 7.629916 9.467176 4.744726 6.048308 21 C 4.695247 8.721914 10.824738 6.068923 7.046828 22 C 6.069245 9.946394 11.620036 6.954918 7.955423 23 C 6.759229 10.210640 11.198750 6.757105 7.996383 24 C 6.292592 9.301324 9.892999 5.599126 7.131984 25 C 4.977816 7.982389 8.956417 4.461153 6.108881 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835391 3.614981 2.350891 4.945814 5.143079 30 C 6.922492 2.342247 3.607710 4.796000 4.704778 31 C 5.602185 1.352672 4.066159 3.684594 3.674995 32 H 7.998995 6.912950 6.801793 4.784024 3.123134 33 H 6.771968 3.404831 5.057447 4.299502 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244513 10.599481 6.036818 6.843493 37 H 4.419104 8.734627 11.356660 6.573155 7.301774 38 H 6.765907 10.809679 12.669614 7.977231 8.806545 39 H 7.118196 9.739911 9.729613 5.785944 7.456342 40 H 4.922004 7.361010 7.944929 3.610095 5.607052 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364214 2.554670 4.507669 5.765411 5.434790 44 H 4.146811 2.310692 6.149884 3.359350 2.072128 45 H 3.494277 3.840548 6.765634 2.719231 2.043495 46 H 4.204405 4.648733 5.471384 2.622365 5.176809 47 H 3.462205 4.386495 6.569982 3.940045 5.954571 48 H 4.608835 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442320 6.430788 0.000000 9 N 9.176371 11.265807 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952858 0.000000 11 C 2.201438 1.321502 5.663094 11.335828 2.085608 12 C 2.431695 3.599831 3.369527 10.035430 3.470162 13 C 3.293633 4.409100 2.965390 10.001753 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169173 10.357327 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029215 8.036142 2.305425 7.756021 7.344982 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243805 10.390863 6.482208 1.162479 9.105158 20 C 5.630243 7.867182 2.461140 5.389748 6.854079 21 C 6.547437 8.799050 3.730689 4.829850 7.727837 22 C 7.270579 9.521330 4.875023 3.508335 8.343758 23 C 7.190351 9.401633 5.085705 2.591206 8.170470 24 C 6.363437 8.532987 4.248315 3.508902 7.345063 25 C 5.530800 7.726948 2.867742 4.831009 6.645704 26 C 4.018075 4.363503 4.421553 11.335313 4.647520 27 C 4.390323 4.473169 5.177615 11.501021 4.770031 28 C 5.474352 5.047073 6.526874 12.814193 5.615350 29 C 6.166020 5.501316 7.202010 13.905226 6.287942 30 C 5.907631 5.408161 6.683547 13.778272 6.194972 31 C 4.902432 4.858708 5.358713 12.559587 5.424191 32 H 2.100209 2.150289 6.356992 9.658083 1.081901 33 H 3.230214 2.148926 6.155770 12.279133 3.145715 34 H 3.253734 5.037935 1.905804 8.155854 4.394668 35 H 5.082963 6.123450 3.320573 10.941008 6.138305 36 H 6.899148 8.925829 3.349426 7.712848 8.199215 37 H 6.919633 9.125020 4.072025 5.633691 8.124386 38 H 8.103938 10.335554 5.833616 3.490935 9.145887 39 H 6.619697 8.676795 4.888206 3.492330 7.480723 40 H 5.115313 7.205792 2.520771 5.645355 6.206821 41 H 4.181897 4.544954 4.920265 10.692397 4.576219 42 H 7.113276 6.226658 8.275346 14.906663 7.112556 43 H 6.704515 6.077653 7.445160 14.691758 6.963788 44 H 3.259600 3.955547 4.080062 10.965155 4.116279 45 H 2.520738 4.186082 2.760405 9.208929 3.749351 46 H 5.634849 6.959441 2.985556 9.629297 6.662824 47 H 6.634150 7.914827 3.468627 10.540055 7.738668 48 H 6.076902 6.932243 4.175804 11.318457 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965565 2.518998 1.503243 2.479218 17 C 7.206967 4.782692 4.811618 3.912248 4.669267 18 C 6.669425 4.379723 4.263872 3.667461 4.342953 19 C 10.374489 8.959074 8.918726 8.913584 9.256461 20 C 7.386163 5.359542 5.275984 4.929740 5.473938 21 C 8.379399 6.405354 6.522824 6.142210 6.763190 22 C 9.258869 7.483815 7.588404 7.339769 7.878743 23 C 9.256717 7.670924 7.619976 7.537287 7.927647 24 C 8.367818 6.824723 6.587820 6.593385 6.867909 25 C 7.390182 5.626435 5.332667 5.231826 5.558180 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619725 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653908 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420316 4.634199 31 C 3.660612 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860575 5.904336 34 H 4.397150 2.661771 1.921872 2.470083 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125468 5.740520 5.870903 4.948537 5.668861 37 H 8.625167 6.561829 6.816831 6.309125 7.040321 38 H 10.098552 8.346828 8.551262 8.271036 8.857019 39 H 8.614954 7.279903 6.928032 7.069134 7.210631 40 H 6.837084 5.136352 4.614017 4.607223 4.787267 41 H 4.018561 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996913 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281014 6.755768 27 C 4.868255 7.229968 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739471 29 C 6.573672 8.983922 8.545613 12.897761 9.538755 30 C 5.869175 8.214647 7.958924 12.719560 9.088156 31 C 4.527892 6.852971 6.606900 11.479948 7.760433 32 H 6.768165 7.946680 7.060850 8.904221 7.157136 33 H 5.721263 7.616376 7.214062 11.287723 8.079080 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737561 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125780 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915192 10.609144 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376761 5.133196 5.001430 9.872518 6.121806 45 H 2.554184 3.920952 3.532045 8.118885 4.475628 46 H 2.763856 4.791717 4.182508 8.565527 5.078147 47 H 2.689339 4.480394 4.393031 9.430215 5.579035 48 H 3.434342 5.703696 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070154 9.021931 7.912587 6.702589 27 C 8.693268 9.599853 9.351821 8.128869 7.044982 28 C 10.076028 10.982756 10.710324 9.465543 8.406253 29 C 10.839038 11.845416 11.699222 10.509094 9.368454 30 C 10.323053 11.429455 11.446178 10.350720 9.120966 31 C 8.969705 10.100017 10.178245 9.135211 7.873586 32 H 7.940291 8.389090 8.111446 7.339811 6.831438 33 H 9.098718 10.063300 10.119534 9.214543 8.156728 34 H 5.101014 5.995351 5.840102 4.722202 3.528037 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244093 9.036025 8.656746 7.381724 6.399163 42 H 11.916326 12.911653 12.736541 11.525835 10.407195 43 H 11.054649 12.213253 12.312931 11.263322 10.000929 44 H 7.088633 8.245721 8.555080 7.776954 6.541107 45 H 5.419276 6.517956 6.812277 6.091291 4.901664 46 H 6.433231 7.420228 7.299543 6.144492 4.914647 47 H 6.774064 7.930418 8.086464 7.124120 5.812668 48 H 7.825988 8.928258 8.927684 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600291 6.417958 7.181070 7.194815 33 H 3.148147 3.671629 4.080230 4.070583 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053599 4.100530 36 H 7.294817 8.306223 9.593912 10.024531 9.210573 37 H 8.335447 9.139983 10.509779 11.159175 10.518735 38 H 10.049574 10.624843 12.009960 12.843243 12.381174 39 H 8.134060 8.165231 9.447504 10.583518 10.567209 40 H 5.881340 6.107118 7.445925 8.457189 8.301719 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732493 5.438037 5.221050 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026036 4.972621 0.000000 35 H 2.829465 7.117590 4.766395 3.474561 0.000000 36 H 7.850881 8.751901 8.539382 5.213390 5.205143 37 H 9.141961 8.403489 9.278392 5.631072 6.814887 38 H 11.035670 9.149356 10.906098 7.019990 8.938922 39 H 9.429209 7.385981 9.487639 5.010164 8.078581 40 H 7.113760 6.459416 7.565868 2.740041 5.624281 41 H 3.368894 5.262461 4.235567 3.170676 4.520368 42 H 3.389605 7.960986 4.837557 6.929719 6.060491 43 H 2.135754 7.984216 4.096515 6.552614 4.572662 44 H 2.806491 5.154002 2.676844 3.641807 2.556951 45 H 4.104420 4.599068 3.786386 2.555047 3.024810 46 H 4.246074 7.405854 6.245118 2.639476 3.062180 47 H 4.424373 8.587221 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725283 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763465 4.299950 4.958050 2.472599 0.000000 41 H 8.202799 8.801667 10.082782 7.316152 5.416160 42 H 11.087534 12.242304 13.914784 11.558737 9.475771 43 H 9.723460 11.167142 13.133746 11.532025 9.223412 44 H 6.023860 7.103684 9.055066 8.290331 6.096542 45 H 4.826094 5.525907 7.338653 6.660635 4.587128 46 H 5.803123 6.868276 8.444912 6.372313 4.036976 47 H 5.371098 6.958221 8.858586 7.544103 5.157627 48 H 6.700428 8.105733 9.917366 8.081582 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490519 6.393199 6.056327 4.762127 4.404014 47 H 4.891511 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595123165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000031 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2043 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3105 758. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000030 0.000000582 0.000000232 2 9 0.000000278 0.000001076 0.000000670 3 9 -0.000000380 0.000000509 -0.000000014 4 8 -0.000000116 -0.000000004 -0.000000180 5 7 0.000000469 -0.000000143 0.000000200 6 7 0.000000887 -0.000000641 0.000000590 7 7 0.000000679 -0.000000623 0.000000551 8 7 -0.000000138 -0.000000022 -0.000000139 9 7 -0.000000420 -0.000002061 -0.000001093 10 6 0.000000810 -0.000000579 0.000000123 11 6 0.000001143 0.000000295 0.000000589 12 6 0.000000366 0.000000004 0.000000365 13 6 0.000000105 0.000000298 0.000000220 14 6 -0.000000093 0.000000627 0.000000159 15 6 -0.000000544 0.000000762 -0.000000082 16 6 -0.000000221 0.000000443 -0.000000040 17 6 -0.000000037 0.000000172 -0.000000040 18 6 -0.000000259 -0.000000151 0.000000053 19 6 -0.000000507 -0.000001655 -0.000001056 20 6 -0.000000210 -0.000000507 -0.000000336 21 6 -0.000000074 -0.000000727 -0.000000367 22 6 -0.000000046 -0.000001123 -0.000000598 23 6 -0.000000333 -0.000001322 -0.000000696 24 6 -0.000000493 -0.000001152 -0.000000710 25 6 -0.000000340 -0.000000789 -0.000000532 26 6 0.000000013 0.000000565 0.000000268 27 6 -0.000000051 0.000000396 -0.000000034 28 6 -0.000000161 0.000000626 0.000000098 29 6 -0.000000023 0.000000984 0.000000390 30 6 0.000000189 0.000001116 0.000000469 31 6 0.000000083 0.000000972 0.000000417 32 1 0.000000852 -0.000001057 0.000000242 33 1 0.000000823 0.000000196 0.000000736 34 1 -0.000000193 -0.000000112 -0.000000104 35 1 -0.000000021 0.000000904 0.000000320 36 1 0.000000019 0.000000132 0.000000026 37 1 0.000000054 -0.000000529 -0.000000191 38 1 -0.000000051 -0.000001229 -0.000000551 39 1 -0.000000613 -0.000001307 -0.000000923 40 1 -0.000000499 -0.000000615 -0.000000611 41 1 -0.000000261 0.000000150 -0.000000117 42 1 -0.000000049 0.000001131 0.000000426 43 1 0.000000243 0.000001396 0.000000739 44 1 0.000000565 0.000000466 0.000000542 45 1 0.000000463 0.000000026 0.000000422 46 1 -0.000000681 0.000000541 -0.000000288 47 1 -0.000000688 0.000000983 -0.000000109 48 1 -0.000000569 0.000000994 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000602 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 0.000000059 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= 0.00D+00 DEPred=-1.52D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-6.28076457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -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 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.629762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976632 6.695422 2 9 0 -1.994690 10.815152 2.800200 3 9 0 2.387084 9.360056 -0.035984 4 8 0 1.081036 8.426378 4.479690 5 7 0 1.111794 11.204135 5.090491 6 7 0 2.122535 10.931644 5.940620 7 7 0 2.691083 12.623277 4.552744 8 7 0 -0.489726 7.380857 6.490456 9 7 0 3.765531 4.212344 11.970360 10 6 0 3.042668 11.807436 5.578790 11 6 0 1.467776 12.209668 4.272005 12 6 0 -0.110352 10.433930 5.116219 13 6 0 -0.055246 9.193680 4.184282 14 6 0 -1.352901 8.342858 4.379057 15 6 0 -1.366152 7.118958 3.456166 16 6 0 -1.476037 7.894204 5.808493 17 6 0 -2.183962 7.277360 8.050534 18 6 0 -0.864695 7.031784 7.769191 19 6 0 2.980422 4.692411 11.260083 20 6 0 0.122872 6.437167 8.679379 21 6 0 -0.115367 6.360311 10.059258 22 6 0 0.815482 5.786663 10.908690 23 6 0 2.015171 5.282110 10.387266 24 6 0 2.268668 5.360100 9.011568 25 6 0 1.328033 5.933112 8.170860 26 6 0 0.069025 9.646631 2.734900 27 6 0 1.185428 9.289390 1.978352 28 6 0 1.299996 9.719857 0.665846 29 6 0 0.336214 10.505675 0.054440 30 6 0 -0.782278 10.869044 0.796884 31 6 0 -0.894948 10.438595 2.108467 32 1 0 4.000101 11.862403 6.079599 33 1 0 0.813031 12.606197 3.508470 34 1 0 0.897913 7.979760 5.329480 35 1 0 -2.211505 8.977331 4.142488 36 1 0 -2.733956 7.070012 8.957330 37 1 0 -1.029238 6.767020 10.479621 38 1 0 0.623776 5.734177 11.974940 39 1 0 3.197035 4.969433 8.608814 40 1 0 1.518870 5.987190 7.104924 41 1 0 1.958333 8.675360 2.423478 42 1 0 0.459796 10.823375 -0.974719 43 1 0 -1.569051 11.481933 0.371090 44 1 0 -0.941557 11.084397 4.839249 45 1 0 -0.251310 10.109632 6.148739 46 1 0 -0.485278 6.498875 3.638159 47 1 0 -2.260627 6.517191 3.635751 48 1 0 -1.365673 7.427305 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916345 0.000000 3 F 8.710051 5.418596 0.000000 4 O 4.634434 4.241110 4.792581 0.000000 5 N 5.441382 3.879044 5.595331 2.844285 0.000000 6 N 5.931240 5.179513 6.185440 3.081460 1.348543 7 N 7.626784 5.319510 5.638922 4.495725 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375183 9 N 9.342804 12.683417 13.135880 9.004151 10.161696 10 C 7.211645 5.837821 6.159962 4.060489 2.081029 11 C 6.590636 4.012425 5.246349 3.808672 1.344522 12 C 4.083904 3.009984 5.825426 2.419677 1.444825 13 C 4.031216 2.882064 4.878862 1.402553 2.495021 14 C 2.845501 3.002819 5.874927 2.437447 3.842885 15 C 3.712554 3.806206 5.595035 2.957310 5.049744 16 C 1.734623 4.225016 7.157537 2.930452 4.262398 17 C 1.713046 6.333861 9.519656 4.973065 5.919748 18 C 2.540638 6.346781 8.770158 4.068363 5.337645 19 C 8.183163 11.567597 12.236832 7.970188 9.162870 20 C 3.979676 7.629912 9.467179 4.744725 6.048311 21 C 4.695249 8.721890 10.824723 6.068903 7.046786 22 C 6.069246 9.946375 11.620023 6.954901 7.955390 23 C 6.759227 10.210637 11.198754 6.757106 7.996393 24 C 6.292589 9.301339 9.893021 5.599147 7.132037 25 C 4.977812 7.982405 8.956440 4.461179 6.108937 26 C 5.260876 2.372472 3.623992 2.357430 3.010315 27 C 6.418400 3.621675 2.346598 2.648090 3.654734 28 C 7.588176 4.075548 1.343050 4.033168 4.670758 29 C 7.835389 3.614981 2.350891 4.945814 5.143071 30 C 6.922487 2.342247 3.607710 4.796000 4.704769 31 C 5.602179 1.352672 4.066159 3.684594 3.674988 32 H 7.998995 6.912937 6.801758 4.784027 3.123134 33 H 6.771939 3.404817 5.057492 4.299533 2.134907 34 H 4.096820 4.775338 5.736814 0.977314 3.240286 35 H 2.843563 2.286117 6.225200 3.355306 4.111165 36 H 2.447720 7.244504 10.599483 6.036816 6.843479 37 H 4.419107 8.734585 11.356629 6.573119 7.301694 38 H 6.765910 10.809649 12.669591 7.977205 8.806488 39 H 7.118192 9.739940 9.729652 5.785982 7.456429 40 H 4.921997 7.361044 7.944972 3.610151 5.607153 41 H 6.555294 4.510767 2.588742 2.249367 3.771510 42 H 8.869087 4.502731 2.595567 5.990168 6.112025 43 H 7.364207 2.554670 4.507669 5.765411 5.434781 44 H 4.146785 2.310693 6.149886 3.359350 2.072127 45 H 3.494264 3.840552 6.765632 2.719230 2.043496 46 H 4.204414 4.648736 5.471394 2.622362 5.176812 47 H 3.462221 4.386495 6.569987 3.940043 5.954573 48 H 4.608843 3.468015 4.877594 3.358147 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442333 6.430804 0.000000 9 N 9.176394 11.265845 7.627322 0.000000 10 C 1.320824 1.357194 5.736161 9.952896 0.000000 11 C 2.201439 1.321502 5.663105 11.335853 2.085608 12 C 2.431696 3.599831 3.369526 10.035430 3.470162 13 C 3.293627 4.409107 2.965390 10.001753 4.286426 14 C 4.606403 5.891176 2.475585 10.044271 5.723957 15 C 5.734112 6.925400 3.169169 10.357320 6.776803 16 C 4.710969 6.426968 1.304380 8.888124 5.982043 17 C 6.029216 8.036132 2.305425 7.756019 7.344982 18 C 5.241767 7.365723 1.377540 6.858430 6.547686 19 C 8.243827 10.390897 6.482207 1.162479 9.105194 20 C 5.630255 7.867195 2.461140 5.389746 6.854097 21 C 6.547402 8.799010 3.730684 4.829850 7.727803 22 C 7.270552 9.521302 4.875019 3.508335 8.343734 23 C 7.190370 9.401661 5.085703 2.591206 8.170500 24 C 6.363504 8.533070 4.248318 3.508902 7.345148 25 C 5.530870 7.727028 2.867747 4.831008 6.645787 26 C 4.018060 4.363504 4.421554 11.335315 4.647509 27 C 4.390301 4.473175 5.177617 11.501024 4.770015 28 C 5.474326 5.047073 6.526876 12.814196 5.615328 29 C 6.165996 5.501307 7.202011 13.905229 6.287918 30 C 5.907612 5.408147 6.683547 13.778273 6.194950 31 C 4.902418 4.858698 5.358713 12.559587 5.424176 32 H 2.100209 2.150289 6.357012 9.658131 1.081901 33 H 3.230214 2.148926 6.155777 12.279154 3.145715 34 H 3.253738 5.037958 1.905806 8.155854 4.394682 35 H 5.082964 6.123446 3.320573 10.941008 6.138305 36 H 6.899148 8.925814 3.349426 7.712843 8.199213 37 H 6.919559 9.124933 4.072015 5.633693 8.124307 38 H 8.103885 10.335494 5.833609 3.490935 9.145832 39 H 6.619802 8.676924 4.888212 3.492329 7.480853 40 H 5.115432 7.205924 2.520781 5.645355 6.206956 41 H 4.181874 4.544969 4.920269 10.692401 4.576208 42 H 7.113251 6.226647 8.275347 14.906666 7.112529 43 H 6.704498 6.077634 7.445160 14.691758 6.963765 44 H 3.259603 3.955541 4.080055 10.965152 4.116279 45 H 2.520745 4.186081 2.760403 9.208925 3.749355 46 H 5.634844 6.959457 2.985551 9.629288 6.662828 47 H 6.634149 7.914833 3.468624 10.540048 7.738671 48 H 6.076893 6.932248 4.175800 11.318449 6.976677 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379863 1.552341 0.000000 14 C 4.787473 2.541636 1.563887 0.000000 15 C 5.883203 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965560 2.518997 1.503243 2.479219 17 C 7.206950 4.782676 4.811613 3.912248 4.669274 18 C 6.669424 4.379713 4.263869 3.667461 4.342954 19 C 10.374511 8.959073 8.918725 8.913583 9.256455 20 C 7.386168 5.359535 5.275982 4.929739 5.473937 21 C 8.379356 6.405312 6.522801 6.142203 6.763197 22 C 9.258837 7.483781 7.588385 7.339763 7.878747 23 C 9.256734 7.670921 7.619975 7.537285 7.927642 24 C 8.367884 6.824752 6.587838 6.593388 6.867896 25 C 7.390247 5.626468 5.332689 5.231830 5.558166 26 C 3.299750 2.514497 1.523586 2.534748 2.994844 27 C 3.724055 3.582628 2.532698 3.619726 3.661321 28 C 4.385395 4.722796 3.806959 4.766752 4.653913 29 C 4.687416 5.081946 4.350881 5.121836 5.093098 30 C 4.351606 4.392888 3.848361 4.420316 4.634203 31 C 3.660609 3.108406 2.562015 3.123687 3.613630 32 H 3.130600 4.456956 5.211540 6.628247 7.627539 33 H 1.081162 2.855912 3.585512 4.860580 5.904351 34 H 4.397171 2.661771 1.921872 2.470082 3.062071 35 H 4.899172 2.735814 2.167488 1.093491 2.153882 36 H 8.125447 5.740503 5.870898 4.948538 5.668870 37 H 8.625080 6.561757 6.816791 6.309112 7.040333 38 H 10.098491 8.346776 8.551233 8.271027 8.857028 39 H 8.615060 7.279956 6.928065 7.069141 7.210612 40 H 6.837198 5.136420 4.614062 4.607232 4.787242 41 H 4.018586 3.823988 2.724626 3.859938 3.813271 42 H 5.519596 6.129948 5.434746 6.172662 6.057189 43 H 4.996904 5.073693 4.697673 5.095519 5.347374 44 H 2.718986 1.091202 2.188456 2.810163 4.221127 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068718 4.220177 2.783011 2.168403 1.092503 47 H 6.834479 4.707049 3.511151 2.170146 1.092913 48 H 5.862985 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695955 0.000000 20 C 3.594642 2.534335 1.468774 4.227268 0.000000 21 C 4.719454 3.025728 2.501354 3.715882 1.402402 22 C 5.975349 4.403169 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798541 24 C 5.541136 4.942204 3.762445 2.451167 2.423812 25 C 4.158061 3.762391 2.485251 3.716587 1.401812 26 C 3.860724 6.240621 5.749204 10.281014 6.755766 27 C 4.868256 7.229968 6.544739 10.512123 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739472 29 C 6.573672 8.983920 8.545612 12.897763 9.538754 30 C 5.869174 8.214642 7.958921 12.719561 9.088154 31 C 4.527890 6.852965 6.606897 11.479948 7.760430 32 H 6.768175 7.946687 7.060866 8.904266 7.157160 33 H 5.721260 7.616351 7.214055 11.287741 8.079080 34 H 2.423307 4.170786 3.155573 7.093346 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825931 2.737572 2.728297 4.581538 2.162645 38 H 6.862944 5.066139 4.646251 2.673963 3.406732 39 H 6.183340 5.881609 4.632052 2.674488 3.407301 40 H 3.779802 4.033569 2.685853 4.591070 2.151789 41 H 4.885021 7.125782 6.264781 9.746493 6.893092 42 H 7.638027 10.050814 9.622183 13.915195 10.609144 43 H 6.515044 8.776696 8.662092 13.614898 9.866099 44 H 3.376749 5.133172 5.001414 9.872513 6.121793 45 H 2.554182 3.920936 3.532033 8.118880 4.475617 46 H 2.763856 4.791724 4.182509 8.565519 5.078145 47 H 2.689341 4.480406 4.393036 9.430209 5.579037 48 H 3.434343 5.703703 5.399227 10.233798 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029951 9.070137 9.021931 7.912606 6.702610 27 C 8.693250 9.599837 9.351823 8.128890 7.045004 28 C 10.076010 10.982742 10.710326 9.465564 8.406275 29 C 10.839019 11.845400 11.699223 10.509114 9.368474 30 C 10.323033 11.429438 11.446178 10.350738 9.120985 31 C 8.969684 10.099999 10.178244 9.135228 7.873604 32 H 7.940263 8.389072 8.111486 7.339908 6.831530 33 H 9.098672 10.063265 10.119547 9.214602 8.156786 34 H 5.100995 5.995336 5.840102 4.722221 3.528061 35 H 6.800790 8.069975 8.397423 7.540839 6.166310 36 H 2.928297 4.248917 5.272145 5.287058 4.290784 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244078 9.036011 8.656749 7.381747 6.399188 42 H 11.916308 12.911637 12.736543 11.525855 10.407215 43 H 11.054627 12.213234 12.312929 11.263338 10.000946 44 H 7.088587 8.245683 8.555073 7.776977 6.541132 45 H 5.419229 6.517917 6.812270 6.091317 4.901695 46 H 6.433238 7.420232 7.299536 6.144474 4.914628 47 H 6.774082 7.930432 8.086460 7.124099 5.812645 48 H 7.825991 8.928260 8.927678 7.816085 6.534617 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616940 5.600269 6.417928 7.181039 7.194789 33 H 3.148171 3.671668 4.080270 4.070610 3.593801 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100528 36 H 7.294813 8.306223 9.593912 10.024529 9.210568 37 H 8.335409 9.139949 10.509746 11.159139 10.518697 38 H 10.049546 10.624818 12.009934 12.843216 12.381146 39 H 8.134094 8.165269 9.447541 10.583553 10.567242 40 H 5.881383 6.107163 7.445968 8.457228 8.301756 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991346 4.929890 4.986182 4.051229 45 H 3.459953 4.486550 5.711443 6.135349 5.431481 46 H 3.321370 3.651464 4.732502 5.438045 5.221056 47 H 4.004024 4.723066 5.635196 5.956289 5.402158 48 H 2.662845 3.187463 3.923784 4.232164 3.844613 31 32 33 34 35 31 C 0.000000 32 H 6.462091 0.000000 33 H 3.094462 4.161893 0.000000 34 H 4.431156 5.026048 4.972644 0.000000 35 H 2.829462 7.117590 4.766388 3.474561 0.000000 36 H 7.850875 8.751906 8.539352 5.213388 5.205144 37 H 9.141921 8.403414 9.278302 5.631040 6.814872 38 H 11.035641 9.149304 10.906034 7.019967 8.938913 39 H 9.429241 7.386128 9.487737 5.010196 8.078590 40 H 7.113797 6.459561 7.565972 2.740096 5.624292 41 H 3.368894 5.262441 4.235611 3.170677 4.520368 42 H 3.389605 7.960951 4.837583 6.929719 6.060489 43 H 2.135754 7.984189 4.096514 6.552614 4.572660 44 H 2.806493 5.154003 2.676831 3.641806 2.556946 45 H 4.104423 4.599073 3.786380 2.555044 3.024816 46 H 4.246079 7.405856 6.245143 2.639471 3.062180 47 H 4.424375 8.587223 6.821991 3.870943 2.512267 48 H 3.062526 7.870422 5.725302 3.736989 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305479 0.000000 38 H 4.707949 2.456664 0.000000 39 H 6.301630 4.959095 4.305496 0.000000 40 H 4.763448 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801635 10.082759 7.316192 5.416209 42 H 11.087533 12.242269 13.914758 11.558773 9.475809 43 H 9.723454 11.167103 13.133716 11.532056 9.223447 44 H 6.023834 7.103607 9.055010 8.290377 6.096598 45 H 4.826076 5.525828 7.338597 6.660683 4.587195 46 H 5.803131 6.868289 8.444920 6.372287 4.036941 47 H 5.371113 6.958253 8.858609 7.544070 5.157583 48 H 6.700437 8.105741 9.917371 8.081565 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986163 4.529484 0.000000 45 H 4.562590 7.194355 6.082834 1.772392 0.000000 46 H 3.490526 6.393208 6.056333 4.762124 4.404012 47 H 4.891515 6.870252 5.982052 4.903848 4.822665 48 H 3.550620 5.129059 4.541989 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593132292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000036 0.000009 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3103 757. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000011 0.000000611 0.000000226 2 9 0.000000366 0.000001054 0.000000609 3 9 -0.000000265 0.000000453 -0.000000082 4 8 -0.000000103 -0.000000012 0.000000023 5 7 0.000000702 -0.000000123 0.000000635 6 7 0.000000445 -0.000000447 -0.000000055 7 7 0.000001235 -0.000000265 0.000000545 8 7 -0.000000142 0.000000050 -0.000000156 9 7 -0.000000429 -0.000002051 -0.000001102 10 6 0.000000859 -0.000000741 0.000000481 11 6 0.000000540 -0.000000440 0.000000508 12 6 0.000000519 0.000000346 0.000000410 13 6 -0.000000045 0.000000371 0.000000101 14 6 -0.000000210 0.000000602 0.000000107 15 6 -0.000000560 0.000000827 -0.000000099 16 6 -0.000000143 0.000000358 0.000000196 17 6 -0.000000116 0.000000157 0.000000054 18 6 -0.000000078 -0.000000066 -0.000000362 19 6 -0.000000465 -0.000001666 -0.000001014 20 6 -0.000000198 -0.000000555 -0.000000415 21 6 -0.000000122 -0.000000726 -0.000000247 22 6 -0.000000187 -0.000001134 -0.000000509 23 6 -0.000000232 -0.000001371 -0.000000742 24 6 -0.000000399 -0.000001125 -0.000000698 25 6 -0.000000386 -0.000000709 -0.000000633 26 6 0.000000017 0.000000556 0.000000186 27 6 -0.000000241 0.000000438 0.000000150 28 6 -0.000000182 0.000000648 0.000000130 29 6 -0.000000036 0.000000968 0.000000342 30 6 0.000000081 0.000001134 0.000000612 31 6 0.000000211 0.000000877 0.000000510 32 1 0.000000936 -0.000001018 0.000000263 33 1 0.000000821 0.000000278 0.000000644 34 1 -0.000000096 -0.000000134 -0.000000209 35 1 -0.000000001 0.000000844 0.000000344 36 1 -0.000000078 0.000000140 0.000000045 37 1 0.000000033 -0.000000611 -0.000000189 38 1 -0.000000098 -0.000001273 -0.000000539 39 1 -0.000000578 -0.000001257 -0.000000945 40 1 -0.000000456 -0.000000571 -0.000000545 41 1 -0.000000257 0.000000135 -0.000000137 42 1 -0.000000054 0.000001147 0.000000383 43 1 0.000000252 0.000001408 0.000000705 44 1 0.000000599 0.000000401 0.000000653 45 1 0.000000478 0.000000016 0.000000255 46 1 -0.000000685 0.000000529 -0.000000287 47 1 -0.000000668 0.000000983 -0.000000117 48 1 -0.000000575 0.000000964 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000062 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= -4.14D-11 DEPred=-2.63D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-7.56580586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971158D-03 Quartic linear search produced a step of -0.17759. Iteration 1 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 -0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 -0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 -0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 -0.00000 0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 -0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 -0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 -0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 -0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 -0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 -0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 -0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 -0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 -0.00000 0.00000 -0.00000 2.64904 R35 2.61649 0.00000 -0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 -0.00000 0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 -0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 -0.00000 0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 -0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 -0.00000 0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 -0.00000 -0.00000 -0.00000 1.96621 A16 1.89868 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 -0.00000 0.00000 -0.00000 1.85928 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 -0.00000 0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 -0.00000 -0.00000 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0.00001 -3.12469 D28 0.01364 -0.00000 -0.00000 0.00000 0.00000 0.01365 D29 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D30 0.92758 -0.00000 -0.00000 0.00000 -0.00000 0.92758 D31 3.04373 -0.00000 -0.00000 0.00000 -0.00000 3.04373 D32 -1.12587 -0.00000 -0.00000 0.00000 -0.00000 -1.12587 D33 3.05590 -0.00000 -0.00000 0.00000 -0.00000 3.05590 D34 -1.11113 -0.00000 -0.00000 0.00000 0.00000 -1.11113 D35 1.00245 -0.00000 -0.00000 0.00000 0.00000 1.00245 D36 -1.13895 -0.00000 -0.00000 0.00000 -0.00000 -1.13895 D37 0.97720 0.00000 -0.00000 0.00000 0.00000 0.97720 D38 3.09078 0.00000 -0.00000 0.00000 0.00000 3.09078 D39 -1.05430 0.00000 -0.00000 -0.00000 -0.00000 -1.05430 D40 1.07400 -0.00000 -0.00000 -0.00000 -0.00000 1.07400 D41 3.13838 0.00000 -0.00000 0.00000 -0.00000 3.13838 D42 3.11854 0.00000 -0.00000 -0.00000 -0.00000 3.11854 D43 -1.03634 -0.00000 -0.00000 -0.00000 -0.00000 -1.03634 D44 1.02804 0.00000 -0.00000 -0.00000 -0.00000 1.02804 D45 1.01236 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 -0.00000 -0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 -0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 -0.00000 0.00000 0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 0.00000 -0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 -0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.914266D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976614 6.695416 2 9 0 -1.994687 10.815160 2.800204 3 9 0 2.387078 9.360048 -0.035985 4 8 0 1.081033 8.426377 4.479690 5 7 0 1.111800 11.204132 5.090491 6 7 0 2.122541 10.931638 5.940619 7 7 0 2.691094 12.623267 4.552742 8 7 0 -0.489727 7.380863 6.490458 9 7 0 3.765537 4.212361 11.970364 10 6 0 3.042676 11.807426 5.578788 11 6 0 1.467785 12.209663 4.272004 12 6 0 -0.110349 10.433931 5.116220 13 6 0 -0.055247 9.193681 4.184283 14 6 0 -1.352903 8.342862 4.379059 15 6 0 -1.366158 7.118963 3.456165 16 6 0 -1.476040 7.894204 5.808493 17 6 0 -2.183968 7.277340 8.050527 18 6 0 -0.864697 7.031779 7.769189 19 6 0 2.980425 4.692425 11.260086 20 6 0 0.122871 6.437167 8.679378 21 6 0 -0.115373 6.360304 10.059256 22 6 0 0.815478 5.786659 10.908689 23 6 0 2.015173 5.282119 10.387268 24 6 0 2.268675 5.360116 9.011572 25 6 0 1.328038 5.933124 8.170862 26 6 0 0.069024 9.646632 2.734901 27 6 0 1.185424 9.289387 1.978352 28 6 0 1.299992 9.719854 0.665845 29 6 0 0.336212 10.505675 0.054441 30 6 0 -0.782278 10.869048 0.796886 31 6 0 -0.894947 10.438600 2.108469 32 1 0 4.000110 11.862389 6.079596 33 1 0 0.813040 12.606194 3.508469 34 1 0 0.897911 7.979761 5.329480 35 1 0 -2.211506 8.977337 4.142491 36 1 0 -2.733965 7.069981 8.957320 37 1 0 -1.029249 6.767003 10.479617 38 1 0 0.623767 5.734167 11.974938 39 1 0 3.197047 4.969460 8.608819 40 1 0 1.518879 5.987208 7.104927 41 1 0 1.958328 8.675354 2.423477 42 1 0 0.459794 10.823374 -0.974719 43 1 0 -1.569049 11.481939 0.371094 44 1 0 -0.941552 11.084401 4.839252 45 1 0 -0.251306 10.109634 6.148740 46 1 0 -0.485285 6.498878 3.638156 47 1 0 -2.260633 6.517198 3.635750 48 1 0 -1.365679 7.427312 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634438 4.241110 4.792580 0.000000 5 N 5.441399 3.879043 5.595332 2.844284 0.000000 6 N 5.931256 5.179511 6.185441 3.081458 1.348543 7 N 7.626802 5.319510 5.638923 4.495723 2.190271 8 N 2.553702 5.260919 7.401868 2.757458 4.375178 9 N 9.342803 12.683413 13.135877 9.004148 10.161685 10 C 7.211662 5.837820 6.159963 4.060487 2.081029 11 C 6.590654 4.012424 5.246349 3.808670 1.344522 12 C 4.083921 3.009983 5.825426 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842885 15 C 3.712545 3.806206 5.595030 2.957310 5.049743 16 C 1.734623 4.225018 7.157535 2.930452 4.262401 17 C 1.713046 6.333868 9.519655 4.973067 5.919763 18 C 2.540638 6.346783 8.770156 4.068362 5.337649 19 C 8.183163 11.567594 12.236829 7.970185 9.162860 20 C 3.979675 7.629912 9.467176 4.744724 6.048309 21 C 4.695249 8.721892 10.824723 6.068904 7.046790 22 C 6.069246 9.946375 11.620023 6.954901 7.955391 23 C 6.759227 10.210635 11.198752 6.757104 7.996385 24 C 6.292589 9.301335 9.893016 5.599142 7.132023 25 C 4.977812 7.982402 8.956435 4.461173 6.108926 26 C 5.260880 2.372472 3.623992 2.357430 3.010314 27 C 6.418402 3.621675 2.346598 2.648089 3.654734 28 C 7.588178 4.075548 1.343050 4.033167 4.670759 29 C 7.835391 3.614981 2.350891 4.945814 5.143071 30 C 6.922492 2.342247 3.607710 4.796000 4.704769 31 C 5.602185 1.352672 4.066159 3.684594 3.674987 32 H 7.999011 6.912937 6.801759 4.784024 3.123134 33 H 6.771957 3.404817 5.057491 4.299531 2.134907 34 H 4.096823 4.775338 5.736814 0.977314 3.240283 35 H 2.843565 2.286119 6.225200 3.355306 4.111166 36 H 2.447720 7.244513 10.599482 6.036819 6.843498 37 H 4.419107 8.734588 11.356631 6.573122 7.301704 38 H 6.765909 10.809650 12.669592 7.977206 8.806492 39 H 7.118192 9.739934 9.729644 5.785974 7.456409 40 H 4.921998 7.361040 7.944964 3.610141 5.607135 41 H 6.555294 4.510767 2.588742 2.249367 3.771511 42 H 8.869090 4.502731 2.595567 5.990168 6.112026 43 H 7.364213 2.554670 4.507669 5.765411 5.434781 44 H 4.146804 2.310692 6.149887 3.359350 2.072127 45 H 3.494283 3.840552 6.765632 2.719230 2.043496 46 H 4.204404 4.648736 5.471388 2.622362 5.176811 47 H 3.462206 4.386496 6.569982 3.940043 5.954572 48 H 4.608836 3.468014 4.877588 3.358147 5.253471 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430798 0.000000 9 N 9.176380 11.265828 7.627322 0.000000 10 C 1.320824 1.357194 5.736155 9.952878 0.000000 11 C 2.201438 1.321502 5.663100 11.335839 2.085608 12 C 2.431695 3.599831 3.369523 10.035423 3.470162 13 C 3.293626 4.409106 2.965388 10.001750 4.286425 14 C 4.606402 5.891176 2.475585 10.044271 5.723956 15 C 5.734110 6.925398 3.169173 10.357327 6.776801 16 C 4.710971 6.426971 1.304381 8.888124 5.982045 17 C 6.029231 8.036148 2.305426 7.756019 7.344998 18 C 5.241771 7.365726 1.377540 6.858430 6.547689 19 C 8.243814 10.390882 6.482207 1.162479 9.105178 20 C 5.630253 7.867193 2.461140 5.389746 6.854094 21 C 6.547406 8.799015 3.730684 4.829850 7.727808 22 C 7.270553 9.521302 4.875019 3.508335 8.343734 23 C 7.190360 9.401650 5.085704 2.591206 8.170488 24 C 6.363486 8.533051 4.248319 3.508902 7.345127 25 C 5.530855 7.727013 2.867748 4.831008 6.645770 26 C 4.018059 4.363503 4.421551 11.335311 4.647508 27 C 4.390300 4.473174 5.177615 11.501021 4.770015 28 C 5.474326 5.047073 6.526874 12.814193 5.615328 29 C 6.165996 5.501308 7.202009 13.905225 6.287918 30 C 5.907612 5.408147 6.683545 13.778269 6.194950 31 C 4.902417 4.858697 5.358711 12.559584 5.424175 32 H 2.100209 2.150289 6.357006 9.658111 1.081901 33 H 3.230214 2.148926 6.155773 12.279142 3.145715 34 H 3.253734 5.037954 1.905804 8.155851 4.394678 35 H 5.082964 6.123447 3.320573 10.941007 6.138305 36 H 6.899168 8.925836 3.349426 7.712843 8.199234 37 H 6.919571 9.124945 4.072014 5.633692 8.124320 38 H 8.103890 10.335499 5.833609 3.490935 9.145837 39 H 6.619775 8.676896 4.888213 3.492329 7.480822 40 H 5.115409 7.205902 2.520783 5.645355 6.206931 41 H 4.181874 4.544968 4.920266 10.692398 4.576207 42 H 7.113251 6.226648 8.275345 14.906663 7.112530 43 H 6.704497 6.077634 7.445158 14.691755 6.963766 44 H 3.259603 3.955542 4.080052 10.965144 4.116279 45 H 2.520745 4.186081 2.760400 9.208917 3.749355 46 H 5.634842 6.959454 2.985555 9.629296 6.662825 47 H 6.634148 7.914832 3.468629 10.540057 7.738670 48 H 6.076891 6.932245 4.175803 11.318455 6.976675 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379862 1.552341 0.000000 14 C 4.787473 2.541637 1.563887 0.000000 15 C 5.883201 3.914314 2.559902 1.532918 0.000000 16 C 5.445190 2.965564 2.518998 1.503243 2.479218 17 C 7.206965 4.782690 4.811617 3.912248 4.669268 18 C 6.669427 4.379717 4.263869 3.667461 4.342953 19 C 10.374500 8.959066 8.918722 8.913583 9.256460 20 C 7.386166 5.359534 5.275981 4.929739 5.473939 21 C 8.379360 6.405315 6.522802 6.142203 6.763197 22 C 9.258837 7.483781 7.588385 7.339763 7.878749 23 C 9.256725 7.670917 7.619973 7.537285 7.927647 24 C 8.367868 6.824743 6.587833 6.593389 6.867903 25 C 7.390235 5.626461 5.332685 5.231831 5.558172 26 C 3.299749 2.514497 1.523586 2.534748 2.994842 27 C 3.724054 3.582629 2.532698 3.619725 3.661317 28 C 4.385395 4.722796 3.806959 4.766750 4.653909 29 C 4.687416 5.081946 4.350881 5.121834 5.093094 30 C 4.351606 4.392888 3.848361 4.420315 4.634200 31 C 3.660608 3.108406 2.562015 3.123686 3.613628 32 H 3.130601 4.456956 5.211539 6.628247 7.627537 33 H 1.081162 2.855913 3.585512 4.860580 5.904350 34 H 4.397168 2.661770 1.921872 2.470083 3.062073 35 H 4.899173 2.735814 2.167488 1.093491 2.153882 36 H 8.125467 5.740519 5.870903 4.948538 5.668862 37 H 8.625091 6.561765 6.816794 6.309112 7.040331 38 H 10.098495 8.346779 8.551234 8.271028 8.857029 39 H 8.615037 7.279943 6.928058 7.069142 7.210621 40 H 6.837179 5.136408 4.614055 4.607233 4.787251 41 H 4.018585 3.823988 2.724626 3.859936 3.813267 42 H 5.519596 6.129948 5.434746 6.172661 6.057185 43 H 4.996904 5.073693 4.697673 5.095518 5.347372 44 H 2.718987 1.091202 2.188457 2.810165 4.221128 45 H 3.299626 1.091391 2.176350 2.732540 4.175760 46 H 6.068716 4.220177 2.783011 2.168403 1.092503 47 H 6.834478 4.707050 3.511151 2.170146 1.092913 48 H 5.862982 4.236864 2.827205 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695955 0.000000 20 C 3.594642 2.534335 1.468774 4.227268 0.000000 21 C 4.719454 3.025729 2.501354 3.715882 1.402402 22 C 5.975349 4.403169 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798541 24 C 5.541137 4.942204 3.762445 2.451166 2.423812 25 C 4.158062 3.762391 2.485251 3.716587 1.401812 26 C 3.860724 6.240624 5.749204 10.281011 6.755765 27 C 4.868255 7.229969 6.544737 10.512120 7.359886 28 C 6.122595 8.522756 7.897412 11.846385 8.739471 29 C 6.573671 8.983922 8.545612 12.897760 9.538753 30 C 5.869174 8.214646 7.958921 12.719558 9.088153 31 C 4.527891 6.852969 6.606897 11.479945 7.760429 32 H 6.768176 7.946702 7.060869 8.904247 7.157156 33 H 5.721263 7.616366 7.214058 11.287731 8.079080 34 H 2.423307 4.170788 3.155573 7.093344 3.768567 35 H 2.118880 4.261865 4.330361 9.796774 5.699572 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825930 2.737572 2.728296 4.581538 2.162645 38 H 6.862943 5.066139 4.646251 2.673963 3.406732 39 H 6.183341 5.881609 4.632052 2.674488 3.407301 40 H 3.779804 4.033569 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264779 9.746490 6.893089 42 H 7.638027 10.050816 9.622182 13.915192 10.609143 43 H 6.515045 8.776701 8.662093 13.614895 9.866099 44 H 3.376753 5.133186 5.001418 9.872507 6.121793 45 H 2.554187 3.920952 3.532038 8.118873 4.475617 46 H 2.763855 4.791716 4.182508 8.565526 5.078147 47 H 2.689340 4.480397 4.393035 9.430217 5.579039 48 H 3.434342 5.703697 5.399226 10.233804 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029951 9.070137 9.021928 7.912602 6.702606 27 C 8.693250 9.599837 9.351821 8.128885 7.044999 28 C 10.076011 10.982742 10.710324 9.465559 8.406270 29 C 10.839020 11.845400 11.699221 10.509109 9.368470 30 C 10.323033 11.429438 11.446175 10.350734 9.120981 31 C 8.969685 10.099999 10.178242 9.135224 7.873601 32 H 7.940267 8.389071 8.111471 7.339884 6.831511 33 H 9.098676 10.063265 10.119539 9.214589 8.156776 34 H 5.100996 5.995336 5.840100 4.722216 3.528056 35 H 6.800790 8.069975 8.397422 7.540839 6.166310 36 H 2.928298 4.248917 5.272145 5.287058 4.290784 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244077 9.036011 8.656746 7.381742 6.399182 42 H 11.916308 12.911637 12.736540 11.525850 10.407211 43 H 11.054628 12.213234 12.312927 11.263334 10.000943 44 H 7.088590 8.245683 8.555068 7.776969 6.541126 45 H 5.419233 6.517918 6.812265 6.091307 4.901688 46 H 6.433238 7.420235 7.299542 6.144483 4.914635 47 H 6.774082 7.930434 8.086467 7.124109 5.812654 48 H 7.825992 8.928262 8.927682 7.816091 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616939 5.600268 6.417928 7.181039 7.194789 33 H 3.148170 3.671667 4.080269 4.070610 3.593801 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039803 4.996900 5.053597 4.100529 36 H 7.294817 8.306224 9.593913 10.024531 9.210573 37 H 8.335412 9.139951 10.509748 11.159142 10.518700 38 H 10.049547 10.624819 12.009935 12.843217 12.381147 39 H 8.134088 8.165261 9.447534 10.583546 10.567235 40 H 5.881376 6.107155 7.445960 8.457222 8.301750 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929891 4.986183 4.051230 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651460 4.732497 5.438041 5.221053 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187460 3.923779 4.232159 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462091 0.000000 33 H 3.094461 4.161893 0.000000 34 H 4.431156 5.026044 4.972642 0.000000 35 H 2.829463 7.117590 4.766390 3.474562 0.000000 36 H 7.850881 8.751927 8.539371 5.213390 5.205146 37 H 9.141924 8.403428 9.278313 5.631042 6.814872 38 H 11.035642 9.149309 10.906038 7.019968 8.938912 39 H 9.429235 7.386092 9.487717 5.010190 8.078590 40 H 7.113792 6.459533 7.565956 2.740087 5.624293 41 H 3.368894 5.262440 4.235610 3.170677 4.520368 42 H 3.389605 7.960952 4.837583 6.929719 6.060489 43 H 2.135754 7.984190 4.096514 6.552614 4.572660 44 H 2.806493 5.154003 2.676832 3.641805 2.556948 45 H 4.104422 4.599073 3.786380 2.555043 3.024817 46 H 4.246077 7.405852 6.245140 2.639474 3.062180 47 H 4.424373 8.587221 6.821990 3.870946 2.512267 48 H 3.062524 7.870419 5.725300 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305480 0.000000 38 H 4.707949 2.456664 0.000000 39 H 6.301630 4.959095 4.305496 0.000000 40 H 4.763448 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801637 10.082760 7.316184 5.416200 42 H 11.087535 12.242271 13.914759 11.558766 9.475803 43 H 9.723460 11.167106 13.133717 11.532050 9.223442 44 H 6.023852 7.103615 9.055013 8.290365 6.096588 45 H 4.826096 5.525837 7.338600 6.660670 4.587183 46 H 5.803121 6.868287 8.444922 6.372298 4.036952 47 H 5.371100 6.958249 8.858610 7.544083 5.157596 48 H 6.700430 8.105739 9.917372 8.081573 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477587 5.986164 4.529484 0.000000 45 H 4.562590 7.194356 6.082834 1.772391 0.000000 46 H 3.490521 6.393203 6.056330 4.762125 4.404013 47 H 4.891511 6.870247 5.982050 4.903850 4.822667 48 H 3.550616 5.129054 4.541986 4.412031 4.736150 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593293135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000005 -0.000005 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 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2361 1274. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1505. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000591 0.000000177 2 9 0.000000310 0.000001060 0.000000641 3 9 -0.000000335 0.000000493 -0.000000044 4 8 -0.000000096 -0.000000004 -0.000000090 5 7 0.000000679 0.000000035 0.000000388 6 7 0.000000670 -0.000000557 0.000000335 7 7 0.000000826 -0.000000402 0.000000457 8 7 -0.000000272 -0.000000045 -0.000000100 9 7 -0.000000466 -0.000002032 -0.000001132 10 6 0.000000826 -0.000000753 0.000000401 11 6 0.000000849 -0.000000121 0.000000483 12 6 0.000000413 0.000000101 0.000000368 13 6 0.000000015 0.000000349 0.000000120 14 6 -0.000000109 0.000000645 0.000000150 15 6 -0.000000555 0.000000756 -0.000000101 16 6 -0.000000097 0.000000376 0.000000018 17 6 0.000000042 0.000000212 0.000000068 18 6 -0.000000127 -0.000000177 -0.000000106 19 6 -0.000000285 -0.000001785 -0.000000849 20 6 -0.000000225 -0.000000500 -0.000000368 21 6 -0.000000112 -0.000000809 -0.000000415 22 6 -0.000000231 -0.000001049 -0.000000544 23 6 -0.000000367 -0.000001295 -0.000000805 24 6 -0.000000466 -0.000001129 -0.000000837 25 6 -0.000000387 -0.000000634 -0.000000513 26 6 0.000000022 0.000000553 0.000000240 27 6 -0.000000145 0.000000413 0.000000048 28 6 -0.000000154 0.000000612 0.000000137 29 6 -0.000000029 0.000000986 0.000000349 30 6 0.000000133 0.000001127 0.000000517 31 6 0.000000145 0.000000935 0.000000493 32 1 0.000000909 -0.000001022 0.000000252 33 1 0.000000861 0.000000225 0.000000726 34 1 -0.000000152 -0.000000098 -0.000000161 35 1 -0.000000012 0.000000902 0.000000348 36 1 -0.000000020 0.000000163 0.000000043 37 1 0.000000043 -0.000000578 -0.000000178 38 1 -0.000000059 -0.000001262 -0.000000520 39 1 -0.000000571 -0.000001297 -0.000000924 40 1 -0.000000470 -0.000000612 -0.000000581 41 1 -0.000000254 0.000000151 -0.000000138 42 1 -0.000000051 0.000001137 0.000000409 43 1 0.000000246 0.000001400 0.000000721 44 1 0.000000596 0.000000467 0.000000595 45 1 0.000000456 -0.000000039 0.000000352 46 1 -0.000000696 0.000000544 -0.000000296 47 1 -0.000000686 0.000000980 -0.000000105 48 1 -0.000000578 0.000000984 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000597 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 0.000000026 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 4.46D-11 DEPred=-6.91D-12 R=-6.45D+00 Trust test=-6.45D+00 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.24525689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 -0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 -0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 -0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 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0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000017 0.000004 NO Predicted change in Energy=-7.931815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976635 6.695425 2 9 0 -1.994690 10.815157 2.800199 3 9 0 2.387076 9.360042 -0.035988 4 8 0 1.081033 8.426381 4.479691 5 7 0 1.111800 11.204134 5.090489 6 7 0 2.122533 10.931646 5.940629 7 7 0 2.691103 12.623259 4.552739 8 7 0 -0.489727 7.380864 6.490459 9 7 0 3.765536 4.212348 11.970359 10 6 0 3.042674 11.807428 5.578797 11 6 0 1.467796 12.209654 4.271994 12 6 0 -0.110350 10.433936 5.116216 13 6 0 -0.055248 9.193684 4.184282 14 6 0 -1.352904 8.342864 4.379061 15 6 0 -1.366160 7.118964 3.456170 16 6 0 -1.476039 7.894211 5.808497 17 6 0 -2.183963 7.277360 8.050535 18 6 0 -0.864695 7.031787 7.769193 19 6 0 2.980425 4.692415 11.260082 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115384 6.360275 10.059254 22 6 0 0.815466 5.786627 10.908685 23 6 0 2.015174 5.282113 10.387266 24 6 0 2.268687 5.360140 9.011574 25 6 0 1.328051 5.933152 8.170866 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185423 9.289385 1.978350 28 6 0 1.299989 9.719848 0.665842 29 6 0 0.336209 10.505667 0.054436 30 6 0 -0.782281 10.869041 0.796881 31 6 0 -0.894950 10.438596 2.108465 32 1 0 4.000103 11.862394 6.079614 33 1 0 0.813060 12.606179 3.508449 34 1 0 0.897911 7.979765 5.329481 35 1 0 -2.211507 8.977339 4.142493 36 1 0 -2.733958 7.070012 8.957331 37 1 0 -1.029270 6.766952 10.479615 38 1 0 0.623746 5.734111 11.974931 39 1 0 3.197068 4.969503 8.608822 40 1 0 1.518901 5.987258 7.104934 41 1 0 1.958327 8.675354 2.423476 42 1 0 0.459789 10.823364 -0.974724 43 1 0 -1.569053 11.481931 0.371087 44 1 0 -0.941552 11.084407 4.839244 45 1 0 -0.251310 10.109641 6.148736 46 1 0 -0.485287 6.498879 3.638161 47 1 0 -2.260635 6.517199 3.635758 48 1 0 -1.365683 7.427310 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441387 3.879048 5.595335 2.844280 0.000000 6 N 5.931238 5.179517 6.185457 3.081463 1.348543 7 N 7.626790 5.319519 5.638921 4.495714 2.190271 8 N 2.553702 5.260922 7.401868 2.757460 4.375180 9 N 9.342805 12.683419 13.135878 9.004151 10.161692 10 C 7.211645 5.837828 6.159977 4.060486 2.081029 11 C 6.590646 4.012432 5.246339 3.808659 1.344522 12 C 4.083911 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437448 3.842884 15 C 3.712550 3.806204 5.595032 2.957312 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333866 9.519654 4.973066 5.919754 18 C 2.540638 6.346785 8.770156 4.068363 5.337647 19 C 8.183164 11.567599 12.236830 7.970188 9.162866 20 C 3.979676 7.629915 9.467177 4.744726 6.048311 21 C 4.695248 8.721905 10.824732 6.068915 7.046813 22 C 6.069246 9.946387 11.620031 6.954911 7.955413 23 C 6.759228 10.210640 11.198752 6.757106 7.996391 24 C 6.292591 9.301331 9.893008 5.599135 7.132009 25 C 4.977814 7.982396 8.956426 4.461164 6.108907 26 C 5.260878 2.372472 3.623992 2.357430 3.010317 27 C 6.418400 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143076 30 C 6.922489 2.342247 3.607710 4.796000 4.704774 31 C 5.602182 1.352672 4.066159 3.684594 3.674992 32 H 7.998992 6.912945 6.801780 4.784026 3.123134 33 H 6.771954 3.404825 5.057466 4.299515 2.134907 34 H 4.096820 4.775338 5.736814 0.977314 3.240281 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036817 6.843485 37 H 4.419105 8.734611 11.356648 6.573141 7.301743 38 H 6.765908 10.809668 12.669605 7.977221 8.806525 39 H 7.118195 9.739924 9.729628 5.785960 7.456382 40 H 4.922001 7.361024 7.944946 3.610118 5.607095 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112031 43 H 7.364210 2.554670 4.507669 5.765411 5.434786 44 H 4.146797 2.310692 6.149885 3.359350 2.072128 45 H 3.494268 3.840550 6.765633 2.719230 2.043495 46 H 4.204410 4.648734 5.471389 2.622365 5.176811 47 H 3.462214 4.386494 6.569984 3.940044 5.954572 48 H 4.608840 3.468012 4.877591 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430796 0.000000 9 N 9.176386 11.265829 7.627323 0.000000 10 C 1.320824 1.357194 5.736153 9.952881 0.000000 11 C 2.201438 1.321502 5.663100 11.335843 2.085608 12 C 2.431695 3.599831 3.369528 10.035433 3.470162 13 C 3.293630 4.409103 2.965391 10.001755 4.286427 14 C 4.606403 5.891174 2.475585 10.044272 5.723956 15 C 5.734114 6.925396 3.169170 10.357323 6.776803 16 C 4.710965 6.426966 1.304380 8.888125 5.982039 17 C 6.029214 8.036136 2.305425 7.756020 7.344981 18 C 5.241763 7.365720 1.377540 6.858430 6.547680 19 C 8.243820 10.390883 6.482207 1.162479 9.105179 20 C 5.630250 7.867190 2.461140 5.389747 6.854089 21 C 6.547425 8.799036 3.730687 4.829850 7.727826 22 C 7.270572 9.521323 4.875022 3.508335 8.343752 23 C 7.190364 9.401649 5.085704 2.591206 8.170488 24 C 6.363469 8.533026 4.248316 3.508902 7.345103 25 C 5.530832 7.726984 2.867744 4.831009 6.645741 26 C 4.018069 4.363504 4.421553 11.335315 4.647516 27 C 4.390314 4.473173 5.177616 11.501023 4.770025 28 C 5.474341 5.047075 6.526875 12.814194 5.615342 29 C 6.166010 5.501314 7.202011 13.905228 6.287933 30 C 5.907623 5.408156 6.683547 13.778273 6.194963 31 C 4.902427 4.858704 5.358713 12.559588 5.424185 32 H 2.100209 2.150289 6.357003 9.658111 1.081901 33 H 3.230214 2.148926 6.155774 12.279146 3.145715 34 H 3.253737 5.037946 1.905805 8.155855 4.394675 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899145 8.925820 3.349426 7.712846 8.199212 37 H 6.919605 9.124986 4.072021 5.633692 8.124355 38 H 8.103920 10.335533 5.833613 3.490935 9.145869 39 H 6.619745 8.676853 4.888208 3.492330 7.480782 40 H 5.115364 7.205849 2.520774 5.645355 6.206880 41 H 4.181888 4.544962 4.920267 10.692399 4.576215 42 H 7.113266 6.226655 8.275346 14.906665 7.112546 43 H 6.704508 6.077646 7.445160 14.691759 6.963779 44 H 3.259601 3.955544 4.080060 10.965157 4.116279 45 H 2.520741 4.186082 2.760406 9.208931 3.749353 46 H 5.634848 6.959449 2.985553 9.629291 6.662827 47 H 6.634150 7.914830 3.468624 10.540050 7.738670 48 H 6.076898 6.932246 4.175801 11.318451 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379858 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883197 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206958 4.782684 4.811615 3.912248 4.669270 18 C 6.669425 4.379719 4.263871 3.667461 4.342953 19 C 10.374503 8.959076 8.918727 8.913584 9.256456 20 C 7.386167 5.359540 5.275984 4.929739 5.473936 21 C 8.379384 6.405338 6.522815 6.142207 6.763192 22 C 9.258860 7.483803 7.588397 7.339766 7.878743 23 C 9.256728 7.670926 7.619977 7.537286 7.927644 24 C 8.367849 6.824737 6.587828 6.593386 6.867902 25 C 7.390211 5.626450 5.332677 5.231828 5.558172 26 C 3.299745 2.514497 1.523586 2.534748 2.994842 27 C 3.724045 3.582629 2.532698 3.619725 3.661318 28 C 4.385387 4.722796 3.806959 4.766751 4.653910 29 C 4.687415 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420315 4.634200 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211543 6.628247 7.627541 33 H 1.081162 2.855913 3.585503 4.860577 5.904343 34 H 4.397160 2.661772 1.921872 2.470082 3.062073 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125456 5.740511 5.870900 4.948538 5.668866 37 H 8.625133 6.561801 6.816815 6.309121 7.040326 38 H 10.098531 8.346809 8.551251 8.271033 8.857022 39 H 8.615001 7.279927 6.928046 7.069136 7.210621 40 H 6.837133 5.136381 4.614035 4.607226 4.787255 41 H 4.018572 3.823988 2.724626 3.859936 3.813269 42 H 5.519595 6.129948 5.434746 6.172661 6.057185 43 H 4.996910 5.073693 4.697673 5.095519 5.347372 44 H 2.718991 1.091202 2.188457 2.810166 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068709 4.220178 2.783012 2.168403 1.092503 47 H 6.834475 4.707049 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281015 6.755768 27 C 4.868255 7.229968 6.544738 10.512122 7.359888 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983921 8.545613 12.897763 9.538755 30 C 5.869174 8.214644 7.958923 12.719561 9.088156 31 C 4.527891 6.852968 6.606899 11.479949 7.760432 32 H 6.768169 7.946681 7.060858 8.904246 7.157148 33 H 5.721262 7.616364 7.214059 11.287735 8.079082 34 H 2.423306 4.170787 3.155573 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603772 2.939255 37 H 4.825936 2.737565 2.728298 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183337 5.881614 4.632052 2.674489 3.407301 40 H 3.779799 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746491 6.893091 42 H 7.638027 10.050815 9.622183 13.915194 10.609144 43 H 6.515045 8.776699 8.662094 13.614900 9.866101 44 H 3.376756 5.133185 5.001424 9.872519 6.121802 45 H 2.554183 3.920944 3.532040 8.118886 4.475625 46 H 2.763855 4.791720 4.182508 8.565521 5.078144 47 H 2.689340 4.480400 4.393033 9.430210 5.579035 48 H 3.434342 5.703700 5.399226 10.233800 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029963 9.070148 9.021931 7.912596 6.702598 27 C 8.693261 9.599847 9.351823 8.128878 7.044991 28 C 10.076021 10.982751 10.710325 9.465551 8.406262 29 C 10.839031 11.845410 11.699223 10.509102 9.368462 30 C 10.323046 11.429449 11.446179 10.350728 9.120974 31 C 8.969697 10.100010 10.178246 9.135219 7.873593 32 H 7.940282 8.389087 8.111468 7.339857 6.831480 33 H 9.098701 10.063289 10.119543 9.214570 8.156754 34 H 5.101007 5.995346 5.840103 4.722210 3.528047 35 H 6.800795 8.069979 8.397423 7.540836 6.166306 36 H 2.928291 4.248914 5.272148 5.287065 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244087 9.036019 8.656747 7.381734 6.399173 42 H 11.916319 12.911647 12.736542 11.525843 10.407203 43 H 11.054641 12.213246 12.312931 11.263329 10.000936 44 H 7.088616 8.245708 8.555080 7.776966 6.541119 45 H 5.419259 6.517942 6.812277 6.091304 4.901679 46 H 6.433232 7.420228 7.299537 6.144482 4.914637 47 H 6.774070 7.930423 8.086461 7.124109 5.812657 48 H 7.825988 8.928258 8.927679 7.816090 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616950 5.600283 6.417947 7.181058 7.194805 33 H 3.148158 3.671646 4.080247 4.070595 3.593795 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335432 9.139969 10.509766 11.159161 10.518720 38 H 10.049563 10.624833 12.009950 12.843232 12.381164 39 H 8.134074 8.165247 9.447519 10.583532 10.567222 40 H 5.881357 6.107136 7.445942 8.457204 8.301733 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732497 5.438041 5.221053 47 H 4.004022 4.723064 5.635194 5.956286 5.402155 48 H 2.662844 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462103 0.000000 33 H 3.094457 4.161893 0.000000 34 H 4.431156 5.026043 4.972631 0.000000 35 H 2.829464 7.117590 4.766392 3.474561 0.000000 36 H 7.850877 8.751900 8.539367 5.213389 5.205143 37 H 9.141946 8.403460 9.278357 5.631059 6.814882 38 H 11.035659 9.149339 10.906075 7.019981 8.938919 39 H 9.429222 7.386048 9.487682 5.010177 8.078584 40 H 7.113775 6.459479 7.565913 2.740064 5.624285 41 H 3.368894 5.262454 4.235586 3.170676 4.520368 42 H 3.389605 7.960973 4.837569 6.929719 6.060490 43 H 2.135754 7.984205 4.096515 6.552614 4.572661 44 H 2.806492 5.154002 2.676839 3.641807 2.556949 45 H 4.104421 4.599070 3.786384 2.555046 3.024813 46 H 4.246077 7.405857 6.245129 2.639474 3.062180 47 H 4.424373 8.587223 6.821986 3.870945 2.512266 48 H 3.062524 7.870427 5.725291 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305461 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301639 4.959095 4.305496 0.000000 40 H 4.763459 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801654 10.082773 7.316168 5.416180 42 H 11.087533 12.242290 13.914774 11.558752 9.475786 43 H 9.723457 11.167127 13.133735 11.532038 9.223426 44 H 6.023847 7.103654 9.055046 8.290352 6.096565 45 H 4.826084 5.525876 7.338633 6.660657 4.587156 46 H 5.803127 6.868280 8.444913 6.372299 4.036959 47 H 5.371106 6.958234 8.858594 7.544087 5.157608 48 H 6.700433 8.105736 9.917367 8.081572 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393203 6.056329 4.762126 4.404013 47 H 4.891513 6.870248 5.982050 4.903851 4.822664 48 H 3.550620 5.129055 4.541985 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593609706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000030 -0.000000 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2855 2396. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 2855 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 0.000000593 0.000000251 2 9 0.000000317 0.000001072 0.000000649 3 9 -0.000000333 0.000000482 -0.000000043 4 8 -0.000000123 0.000000002 -0.000000134 5 7 0.000000665 -0.000000264 0.000000486 6 7 0.000000542 -0.000000455 0.000000193 7 7 0.000001033 -0.000000380 0.000000489 8 7 -0.000000190 -0.000000004 -0.000000060 9 7 -0.000000497 -0.000002008 -0.000001165 10 6 0.000000828 -0.000000743 0.000000319 11 6 0.000000752 -0.000000107 0.000000669 12 6 0.000000525 0.000000246 0.000000369 13 6 0.000000076 0.000000322 0.000000205 14 6 -0.000000160 0.000000559 0.000000084 15 6 -0.000000557 0.000000817 -0.000000089 16 6 -0.000000024 0.000000396 0.000000161 17 6 -0.000000078 0.000000168 0.000000014 18 6 -0.000000123 -0.000000059 -0.000000328 19 6 -0.000000224 -0.000001824 -0.000000798 20 6 -0.000000210 -0.000000536 -0.000000356 21 6 -0.000000111 -0.000000715 -0.000000357 22 6 -0.000000180 -0.000001099 -0.000000506 23 6 -0.000000426 -0.000001261 -0.000000815 24 6 -0.000000451 -0.000001116 -0.000000847 25 6 -0.000000379 -0.000000754 -0.000000581 26 6 -0.000000011 0.000000560 0.000000223 27 6 -0.000000119 0.000000408 0.000000036 28 6 -0.000000173 0.000000642 0.000000102 29 6 -0.000000034 0.000000984 0.000000377 30 6 0.000000150 0.000001120 0.000000552 31 6 0.000000133 0.000000927 0.000000414 32 1 0.000000901 -0.000001027 0.000000239 33 1 0.000000820 0.000000256 0.000000673 34 1 -0.000000177 -0.000000133 -0.000000124 35 1 -0.000000016 0.000000900 0.000000322 36 1 -0.000000027 0.000000122 0.000000030 37 1 0.000000055 -0.000000568 -0.000000186 38 1 -0.000000048 -0.000001255 -0.000000520 39 1 -0.000000576 -0.000001303 -0.000000907 40 1 -0.000000487 -0.000000602 -0.000000557 41 1 -0.000000261 0.000000140 -0.000000122 42 1 -0.000000047 0.000001135 0.000000409 43 1 0.000000250 0.000001400 0.000000729 44 1 0.000000556 0.000000426 0.000000599 45 1 0.000000467 0.000000039 0.000000334 46 1 -0.000000670 0.000000536 -0.000000282 47 1 -0.000000681 0.000000979 -0.000000111 48 1 -0.000000571 0.000000983 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000598 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 0.000000025 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= -3.23D-11 DEPred=-7.93D-12 R= 4.07D+00 Trust test= 4.07D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.04437508D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -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 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.758688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976621 6.695419 2 9 0 -1.994689 10.815160 2.800202 3 9 0 2.387075 9.360047 -0.035988 4 8 0 1.081032 8.426377 4.479689 5 7 0 1.111801 11.204129 5.090493 6 7 0 2.122535 10.931636 5.940630 7 7 0 2.691104 12.623254 4.552746 8 7 0 -0.489728 7.380862 6.490457 9 7 0 3.765540 4.212365 11.970364 10 6 0 3.042676 11.807418 5.578799 11 6 0 1.467796 12.209653 4.272002 12 6 0 -0.110350 10.433932 5.116218 13 6 0 -0.055249 9.193681 4.184281 14 6 0 -1.352905 8.342862 4.379058 15 6 0 -1.366162 7.118964 3.456165 16 6 0 -1.476040 7.894206 5.808493 17 6 0 -2.183966 7.277348 8.050530 18 6 0 -0.864697 7.031782 7.769190 19 6 0 2.980428 4.692428 11.260085 20 6 0 0.122872 6.437169 8.679378 21 6 0 -0.115379 6.360290 10.059254 22 6 0 0.815473 5.786647 10.908686 23 6 0 2.015176 5.282122 10.387268 24 6 0 2.268683 5.360134 9.011573 25 6 0 1.328046 5.933141 8.170864 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185422 9.289386 1.978350 28 6 0 1.299989 9.719852 0.665843 29 6 0 0.336209 10.505674 0.054439 30 6 0 -0.782280 10.869047 0.796884 31 6 0 -0.894950 10.438599 2.108467 32 1 0 4.000107 11.862381 6.079614 33 1 0 0.813058 12.606181 3.508460 34 1 0 0.897910 7.979761 5.329478 35 1 0 -2.211508 8.977338 4.142491 36 1 0 -2.733961 7.069995 8.957324 37 1 0 -1.029261 6.766975 10.479614 38 1 0 0.623757 5.734142 11.974934 39 1 0 3.197061 4.969489 8.608822 40 1 0 1.518892 5.987236 7.104930 41 1 0 1.958326 8.675353 2.423474 42 1 0 0.459791 10.823373 -0.974721 43 1 0 -1.569052 11.481939 0.371092 44 1 0 -0.941551 11.084404 4.839248 45 1 0 -0.251310 10.109634 6.148738 46 1 0 -0.485288 6.498878 3.638154 47 1 0 -2.260637 6.517198 3.635751 48 1 0 -1.365684 7.427312 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916353 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441393 3.879047 5.595335 2.844281 0.000000 6 N 5.931244 5.179516 6.185454 3.081461 1.348543 7 N 7.626796 5.319518 5.638922 4.495714 2.190271 8 N 2.553702 5.260921 7.401868 2.757458 4.375175 9 N 9.342804 12.683414 13.135878 9.004149 10.161678 10 C 7.211651 5.837827 6.159974 4.060484 2.081029 11 C 6.590651 4.012431 5.246342 3.808660 1.344522 12 C 4.083916 3.009983 5.825426 2.419677 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874925 2.437447 3.842884 15 C 3.712547 3.806205 5.595031 2.957311 5.049743 16 C 1.734623 4.225019 7.157536 2.930452 4.262398 17 C 1.713046 6.333867 9.519655 4.973066 5.919755 18 C 2.540638 6.346784 8.770156 4.068363 5.337643 19 C 8.183164 11.567595 12.236830 7.970186 9.162853 20 C 3.979676 7.629913 9.467177 4.744724 6.048304 21 C 4.695248 8.721897 10.824728 6.068909 7.046796 22 C 6.069246 9.946380 11.620027 6.954906 7.955394 23 C 6.759228 10.210636 11.198752 6.757104 7.996379 24 C 6.292590 9.301332 9.893012 5.599137 7.132007 25 C 4.977814 7.982398 8.956430 4.461168 6.108908 26 C 5.260879 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648089 3.654736 28 C 7.588177 4.075548 1.343050 4.033167 4.670762 29 C 7.835391 3.614981 2.350891 4.945814 5.143076 30 C 6.922491 2.342247 3.607710 4.796000 4.704774 31 C 5.602184 1.352672 4.066159 3.684594 3.674991 32 H 7.998999 6.912944 6.801775 4.784024 3.123134 33 H 6.771958 3.404825 5.057473 4.299518 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240279 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244510 10.599482 6.036818 6.843488 37 H 4.419105 8.734598 11.356640 6.573132 7.301719 38 H 6.765909 10.809658 12.669599 7.977213 8.806501 39 H 7.118194 9.739928 9.729636 5.785965 7.456385 40 H 4.922000 7.361031 7.944955 3.610128 5.607107 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112030 43 H 7.364212 2.554670 4.507669 5.765411 5.434786 44 H 4.146803 2.310692 6.149885 3.359350 2.072128 45 H 3.494275 3.840550 6.765633 2.719231 2.043495 46 H 4.204407 4.648735 5.471388 2.622364 5.176810 47 H 3.462209 4.386495 6.569984 3.940044 5.954572 48 H 4.608837 3.468013 4.877591 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442322 6.430792 0.000000 9 N 9.176369 11.265812 7.627323 0.000000 10 C 1.320824 1.357194 5.736148 9.952862 0.000000 11 C 2.201438 1.321502 5.663096 11.335829 2.085608 12 C 2.431695 3.599831 3.369524 10.035423 3.470162 13 C 3.293629 4.409103 2.965389 10.001751 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723955 15 C 5.734112 6.925396 3.169173 10.357329 6.776801 16 C 4.710965 6.426966 1.304380 8.888125 5.982039 17 C 6.029216 8.036138 2.305425 7.756020 7.344983 18 C 5.241760 7.365717 1.377540 6.858430 6.547677 19 C 8.243804 10.390867 6.482208 1.162479 9.105162 20 C 5.630242 7.867182 2.461140 5.389747 6.854081 21 C 6.547406 8.799017 3.730685 4.829851 7.727807 22 C 7.270551 9.521301 4.875020 3.508336 8.343730 23 C 7.190350 9.401635 5.085704 2.591206 8.170473 24 C 6.363465 8.533024 4.248317 3.508903 7.345099 25 C 5.530832 7.726986 2.867746 4.831009 6.645742 26 C 4.018067 4.363504 4.421552 11.335312 4.647514 27 C 4.390311 4.473173 5.177615 11.501022 4.770023 28 C 5.474338 5.047075 6.526874 12.814193 5.615339 29 C 6.166008 5.501313 7.202010 13.905226 6.287930 30 C 5.907621 5.408155 6.683546 13.778270 6.194961 31 C 4.902425 4.858704 5.358712 12.559584 5.424184 32 H 2.100209 2.150289 6.356998 9.658090 1.081901 33 H 3.230214 2.148926 6.155771 12.279133 3.145715 34 H 3.253733 5.037945 1.905804 8.155853 4.394672 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899150 8.925824 3.349426 7.712845 8.199217 37 H 6.919581 9.124960 4.072018 5.633692 8.124329 38 H 8.103894 10.335505 5.833611 3.490935 9.145840 39 H 6.619747 8.676858 4.888210 3.492330 7.480785 40 H 5.115376 7.205863 2.520779 5.645355 6.206892 41 H 4.181885 4.544963 4.920266 10.692399 4.576213 42 H 7.113264 6.226654 8.275346 14.906664 7.112543 43 H 6.704506 6.077644 7.445159 14.691755 6.963777 44 H 3.259602 3.955544 4.080056 10.965147 4.116279 45 H 2.520742 4.186082 2.760401 9.208920 3.749353 46 H 5.634845 6.959449 2.985556 9.629299 6.662825 47 H 6.634148 7.914830 3.468628 10.540058 7.738669 48 H 6.076896 6.932246 4.175804 11.318458 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206960 4.782686 4.811616 3.912248 4.669270 18 C 6.669422 4.379717 4.263870 3.667461 4.342954 19 C 10.374490 8.959067 8.918723 8.913584 9.256462 20 C 7.386160 5.359534 5.275981 4.929739 5.473940 21 C 8.379366 6.405324 6.522808 6.142205 6.763196 22 C 9.258840 7.483789 7.588390 7.339765 7.878748 23 C 9.256716 7.670917 7.619974 7.537286 7.927649 24 C 8.367847 6.824735 6.587829 6.593388 6.867906 25 C 7.390213 5.626451 5.332679 5.231830 5.558176 26 C 3.299747 2.514497 1.523586 2.534748 2.994842 27 C 3.724048 3.582629 2.532698 3.619725 3.661318 28 C 4.385390 4.722796 3.806959 4.766751 4.653910 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351610 4.392888 3.848361 4.420316 4.634201 31 C 3.660612 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211541 6.628245 7.627538 33 H 1.081162 2.855913 3.585505 4.860579 5.904345 34 H 4.397159 2.661770 1.921872 2.470083 3.062074 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125459 5.740514 5.870901 4.948538 5.668865 37 H 8.625108 6.561782 6.816804 6.309116 7.040329 38 H 10.098505 8.346791 8.551242 8.271030 8.857027 39 H 8.615006 7.279930 6.928050 7.069140 7.210625 40 H 6.837146 5.136390 4.614044 4.607230 4.787257 41 H 4.018575 3.823989 2.724626 3.859936 3.813268 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996910 5.073692 4.697673 5.095519 5.347373 44 H 2.718990 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068710 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719455 3.025727 2.501354 3.715883 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158061 3.762393 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749204 10.281012 6.755766 27 C 4.868255 7.229968 6.544738 10.512121 7.359887 28 C 6.122596 8.522756 7.897412 11.846385 8.739471 29 C 6.573672 8.983921 8.545612 12.897761 9.538754 30 C 5.869175 8.214645 7.958922 12.719559 9.088154 31 C 4.527891 6.852969 6.606898 11.479946 7.760430 32 H 6.768169 7.946685 7.060855 8.904227 7.157140 33 H 5.721262 7.616365 7.214056 11.287723 8.079076 34 H 2.423307 4.170787 3.155573 7.093345 3.768567 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603770 2.939255 37 H 4.825933 2.737567 2.728297 4.581538 2.162645 38 H 6.862945 5.066137 4.646251 2.673963 3.406732 39 H 6.183339 5.881612 4.632053 2.674489 3.407301 40 H 3.779802 4.033573 2.685854 4.591071 2.151789 41 H 4.885020 7.125781 6.264779 9.746491 6.893090 42 H 7.638027 10.050815 9.622183 13.915193 10.609143 43 H 6.515045 8.776700 8.662093 13.614896 9.866100 44 H 3.376756 5.133186 5.001421 9.872509 6.121796 45 H 2.554183 3.920946 3.532036 8.118875 4.475618 46 H 2.763856 4.791719 4.182510 8.565529 5.078149 47 H 2.689340 4.480399 4.393035 9.430218 5.579040 48 H 3.434342 5.703699 5.399227 10.233806 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029957 9.070142 9.021929 7.912598 6.702601 27 C 8.693256 9.599842 9.351821 8.128881 7.044995 28 C 10.076016 10.982746 10.710324 9.465555 8.406266 29 C 10.839025 11.845405 11.699221 10.509105 9.368466 30 C 10.323039 11.429442 11.446176 10.350730 9.120977 31 C 8.969690 10.100004 10.178243 9.135221 7.873596 32 H 7.940262 8.389064 8.111452 7.339852 6.831480 33 H 9.098684 10.063271 10.119532 9.214570 8.156757 34 H 5.101001 5.995341 5.840100 4.722212 3.528050 35 H 6.800792 8.069976 8.397422 7.540837 6.166308 36 H 2.928294 4.248915 5.272147 5.287061 4.290788 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244083 9.036015 8.656746 7.381737 6.399177 42 H 11.916313 12.911642 12.736541 11.525847 10.407207 43 H 11.054634 12.213239 12.312928 11.263331 10.000939 44 H 7.088602 8.245693 8.555071 7.776964 6.541119 45 H 5.419243 6.517926 6.812266 6.091301 4.901679 46 H 6.433238 7.420235 7.299544 6.144487 4.914641 47 H 6.774078 7.930431 8.086468 7.124114 5.812660 48 H 7.825992 8.928262 8.927684 7.816094 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616947 5.600280 6.417943 7.181055 7.194802 33 H 3.148162 3.671651 4.080253 4.070599 3.593798 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294816 8.306223 9.593913 10.024530 9.210572 37 H 8.335422 9.139960 10.509757 11.159151 10.518709 38 H 10.049554 10.624826 12.009943 12.843224 12.381154 39 H 8.134080 8.165253 9.447526 10.583539 10.567228 40 H 5.881366 6.107145 7.445951 8.457213 8.301742 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651459 4.732497 5.438041 5.221053 47 H 4.004022 4.723063 5.635193 5.956286 5.402156 48 H 2.662844 3.187461 3.923781 4.232160 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462101 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026039 4.972632 0.000000 35 H 2.829464 7.117590 4.766393 3.474561 0.000000 36 H 7.850879 8.751906 8.539369 5.213389 5.205144 37 H 9.141934 8.403434 9.278333 5.631051 6.814876 38 H 11.035649 9.149309 10.906051 7.019975 8.938915 39 H 9.429228 7.386050 9.487688 5.010182 8.078587 40 H 7.113783 6.459491 7.565926 2.740074 5.624290 41 H 3.368894 5.262450 4.235592 3.170677 4.520368 42 H 3.389605 7.960969 4.837573 6.929719 6.060490 43 H 2.135754 7.984203 4.096517 6.552614 4.572661 44 H 2.806492 5.154002 2.676837 3.641806 2.556949 45 H 4.104421 4.599071 3.786383 2.555045 3.024813 46 H 4.246077 7.405853 6.245132 2.639475 3.062180 47 H 4.424374 8.587221 6.821988 3.870946 2.512267 48 H 3.062525 7.870425 5.725295 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707945 2.456663 0.000000 39 H 6.301635 4.959095 4.305496 0.000000 40 H 4.763454 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801646 10.082767 7.316175 5.416189 42 H 11.087534 12.242280 13.914766 11.558759 9.475794 43 H 9.723459 11.167116 13.133725 11.532044 9.223434 44 H 6.023850 7.103634 9.055027 8.290355 6.096574 45 H 4.826087 5.525854 7.338613 6.660659 4.587165 46 H 5.803126 6.868286 8.444921 6.372305 4.036961 47 H 5.371104 6.958242 8.858604 7.544090 5.157606 48 H 6.700432 8.105738 9.917372 8.081578 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562592 7.194355 6.082833 1.772392 0.000000 46 H 3.490521 6.393203 6.056330 4.762126 4.404013 47 H 4.891512 6.870249 5.982052 4.903851 4.822664 48 H 3.550619 5.129055 4.541986 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595234783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000019 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2865 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1615 1397. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 0.000000600 0.000000200 2 9 0.000000314 0.000001066 0.000000642 3 9 -0.000000315 0.000000483 -0.000000058 4 8 -0.000000142 -0.000000010 -0.000000058 5 7 0.000000621 -0.000000062 0.000000387 6 7 0.000000724 -0.000000562 0.000000324 7 7 0.000000885 -0.000000462 0.000000521 8 7 -0.000000208 0.000000057 -0.000000207 9 7 -0.000000417 -0.000002065 -0.000001090 10 6 0.000000842 -0.000000690 0.000000351 11 6 0.000000831 -0.000000027 0.000000469 12 6 0.000000387 0.000000135 0.000000390 13 6 0.000000044 0.000000324 0.000000117 14 6 -0.000000162 0.000000621 0.000000168 15 6 -0.000000545 0.000000794 -0.000000090 16 6 -0.000000184 0.000000426 -0.000000052 17 6 -0.000000072 0.000000175 0.000000048 18 6 -0.000000163 -0.000000185 -0.000000005 19 6 -0.000000504 -0.000001645 -0.000001056 20 6 -0.000000200 -0.000000542 -0.000000319 21 6 -0.000000074 -0.000000725 -0.000000377 22 6 -0.000000160 -0.000001124 -0.000000567 23 6 -0.000000286 -0.000001348 -0.000000707 24 6 -0.000000423 -0.000001130 -0.000000720 25 6 -0.000000415 -0.000000720 -0.000000552 26 6 0.000000046 0.000000559 0.000000221 27 6 -0.000000197 0.000000438 0.000000091 28 6 -0.000000160 0.000000612 0.000000151 29 6 -0.000000019 0.000000981 0.000000333 30 6 0.000000108 0.000001141 0.000000530 31 6 0.000000195 0.000000881 0.000000525 32 1 0.000000886 -0.000001032 0.000000253 33 1 0.000000847 0.000000217 0.000000711 34 1 -0.000000122 -0.000000105 -0.000000183 35 1 -0.000000004 0.000000862 0.000000339 36 1 -0.000000019 0.000000133 0.000000035 37 1 0.000000047 -0.000000590 -0.000000188 38 1 -0.000000072 -0.000001270 -0.000000545 39 1 -0.000000579 -0.000001279 -0.000000928 40 1 -0.000000460 -0.000000585 -0.000000591 41 1 -0.000000260 0.000000153 -0.000000139 42 1 -0.000000051 0.000001141 0.000000397 43 1 0.000000238 0.000001408 0.000000715 44 1 0.000000603 0.000000436 0.000000596 45 1 0.000000466 0.000000023 0.000000350 46 1 -0.000000693 0.000000536 -0.000000294 47 1 -0.000000677 0.000000981 -0.000000114 48 1 -0.000000573 0.000000975 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000597 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 0.000000026 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= 1.41D-11 DEPred=-1.76D-12 R=-8.02D+00 Trust test=-8.02D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.16913877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 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0.00666 D84 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11741 -0.00000 0.00000 -0.00000 -0.00000 -3.11741 D88 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D91 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D92 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D95 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13301 D99 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12675 -0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.428579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976633 6.695425 2 9 0 -1.994689 10.815160 2.800200 3 9 0 2.387071 9.360037 -0.035991 4 8 0 1.081032 8.426382 4.479691 5 7 0 1.111804 11.204133 5.090489 6 7 0 2.122534 10.931645 5.940632 7 7 0 2.691112 12.623250 4.552736 8 7 0 -0.489727 7.380867 6.490461 9 7 0 3.765538 4.212353 11.970360 10 6 0 3.042678 11.807423 5.578798 11 6 0 1.467804 12.209649 4.271989 12 6 0 -0.110349 10.433938 5.116215 13 6 0 -0.055249 9.193685 4.184282 14 6 0 -1.352905 8.342867 4.379062 15 6 0 -1.366163 7.118966 3.456171 16 6 0 -1.476039 7.894213 5.808498 17 6 0 -2.183965 7.277358 8.050535 18 6 0 -0.864696 7.031787 7.769194 19 6 0 2.980427 4.692419 11.260083 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115392 6.360260 10.059252 22 6 0 0.815459 5.786613 10.908683 23 6 0 2.015175 5.282116 10.387267 24 6 0 2.268695 5.360159 9.011577 25 6 0 1.328058 5.933169 8.170869 26 6 0 0.069021 9.646631 2.734899 27 6 0 1.185420 9.289383 1.978349 28 6 0 1.299986 9.719845 0.665841 29 6 0 0.336206 10.505665 0.054435 30 6 0 -0.782283 10.869041 0.796881 31 6 0 -0.894951 10.438597 2.108465 32 1 0 4.000107 11.862388 6.079616 33 1 0 0.813071 12.606172 3.508441 34 1 0 0.897910 7.979766 5.329481 35 1 0 -2.211508 8.977342 4.142495 36 1 0 -2.733960 7.070008 8.957330 37 1 0 -1.029285 6.766922 10.479612 38 1 0 0.623732 5.734084 11.974928 39 1 0 3.197083 4.969535 8.608827 40 1 0 1.518915 5.987287 7.104939 41 1 0 1.958324 8.675351 2.423474 42 1 0 0.459786 10.823361 -0.974726 43 1 0 -1.569054 11.481932 0.371087 44 1 0 -0.941549 11.084411 4.839243 45 1 0 -0.251310 10.109644 6.148736 46 1 0 -0.485290 6.498881 3.638161 47 1 0 -2.260639 6.517202 3.635761 48 1 0 -1.365688 7.427313 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916353 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441391 3.879049 5.595336 2.844279 0.000000 6 N 5.931240 5.179518 6.185463 3.081464 1.348543 7 N 7.626794 5.319521 5.638919 4.495709 2.190271 8 N 2.553702 5.260922 7.401868 2.757460 4.375178 9 N 9.342805 12.683419 13.135877 9.004151 10.161689 10 C 7.211648 5.837830 6.159981 4.060484 2.081029 11 C 6.590651 4.012434 5.246335 3.808653 1.344522 12 C 4.083916 3.009983 5.825427 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437448 3.842884 15 C 3.712547 3.806204 5.595030 2.957312 5.049743 16 C 1.734623 4.225019 7.157535 2.930452 4.262398 17 C 1.713046 6.333868 9.519654 4.973067 5.919757 18 C 2.540638 6.346786 8.770156 4.068364 5.337648 19 C 8.183165 11.567599 12.236830 7.970188 9.162864 20 C 3.979676 7.629916 9.467177 4.744726 6.048311 21 C 4.695248 8.721911 10.824736 6.068921 7.046824 22 C 6.069245 9.946392 11.620035 6.954916 7.955422 23 C 6.759229 10.210640 11.198752 6.757107 7.996389 24 C 6.292592 9.301327 9.893003 5.599130 7.131996 25 C 4.977815 7.982391 8.956421 4.461158 6.108893 26 C 5.260879 2.372472 3.623992 2.357430 3.010318 27 C 6.418400 3.621675 2.346598 2.648090 3.654737 28 C 7.588176 4.075548 1.343050 4.033168 4.670764 29 C 7.835390 3.614981 2.350891 4.945814 5.143077 30 C 6.922490 2.342247 3.607710 4.796000 4.704776 31 C 5.602183 1.352672 4.066159 3.684594 3.674993 32 H 7.998994 6.912947 6.801786 4.784025 3.123134 33 H 6.771961 3.404827 5.057457 4.299509 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240279 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244511 10.599482 6.036818 6.843490 37 H 4.419105 8.734621 11.356656 6.573150 7.301764 38 H 6.765908 10.809676 12.669612 7.977228 8.806540 39 H 7.118196 9.739916 9.729620 5.785951 7.456360 40 H 4.922002 7.361015 7.944936 3.610104 5.607070 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112032 43 H 7.364211 2.554670 4.507669 5.765411 5.434788 44 H 4.146803 2.310692 6.149884 3.359350 2.072128 45 H 3.494273 3.840549 6.765634 2.719231 2.043495 46 H 4.204407 4.648734 5.471386 2.622365 5.176810 47 H 3.462210 4.386495 6.569983 3.940044 5.954572 48 H 4.608837 3.468012 4.877590 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442324 6.430793 0.000000 9 N 9.176381 11.265822 7.627323 0.000000 10 C 1.320824 1.357194 5.736150 9.952873 0.000000 11 C 2.201438 1.321502 5.663098 11.335838 2.085608 12 C 2.431695 3.599831 3.369528 10.035433 3.470162 13 C 3.293632 4.409102 2.965391 10.001755 4.286427 14 C 4.606403 5.891173 2.475586 10.044272 5.723955 15 C 5.734115 6.925394 3.169171 10.357324 6.776802 16 C 4.710964 6.426965 1.304380 8.888125 5.982038 17 C 6.029215 8.036140 2.305425 7.756021 7.344983 18 C 5.241763 7.365720 1.377540 6.858431 6.547679 19 C 8.243815 10.390876 6.482208 1.162479 9.105172 20 C 5.630249 7.867188 2.461140 5.389747 6.854087 21 C 6.547436 8.799048 3.730689 4.829850 7.727837 22 C 7.270580 9.521332 4.875023 3.508335 8.343761 23 C 7.190360 9.401644 5.085704 2.591206 8.170482 24 C 6.363452 8.533006 4.248315 3.508902 7.345082 25 C 5.530815 7.726965 2.867742 4.831009 6.645722 26 C 4.018072 4.363503 4.421553 11.335315 4.647518 27 C 4.390318 4.473170 5.177616 11.501023 4.770028 28 C 5.474346 5.047073 6.526875 12.814194 5.615345 29 C 6.166015 5.501315 7.202011 13.905228 6.287937 30 C 5.907627 5.408158 6.683547 13.778273 6.194967 31 C 4.902429 4.858705 5.358713 12.559588 5.424188 32 H 2.100209 2.150289 6.356999 9.658101 1.081901 33 H 3.230214 2.148926 6.155772 12.279142 3.145715 34 H 3.253736 5.037941 1.905805 8.155855 4.394672 35 H 5.082963 6.123449 3.320573 10.941009 6.138305 36 H 6.899148 8.925825 3.349426 7.712847 8.199215 37 H 6.919626 9.125010 4.072024 5.633691 8.124378 38 H 8.103936 10.335551 5.833615 3.490935 9.145886 39 H 6.619719 8.676822 4.888207 3.492330 7.480750 40 H 5.115334 7.205817 2.520772 5.645355 6.206846 41 H 4.181893 4.544958 4.920267 10.692399 4.576217 42 H 7.113271 6.226656 8.275346 14.906665 7.112551 43 H 6.704511 6.077649 7.445160 14.691759 6.963783 44 H 3.259601 3.955545 4.080061 10.965157 4.116279 45 H 2.520739 4.186082 2.760405 9.208931 3.749352 46 H 5.634848 6.959445 2.985554 9.629293 6.662826 47 H 6.634150 7.914828 3.468625 10.540051 7.738669 48 H 6.076900 6.932244 4.175803 11.318454 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379855 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883195 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965564 2.518998 1.503243 2.479218 17 C 7.206963 4.782689 4.811617 3.912248 4.669268 18 C 6.669426 4.379722 4.263872 3.667461 4.342952 19 C 10.374499 8.959076 8.918727 8.913584 9.256458 20 C 7.386166 5.359542 5.275985 4.929740 5.473937 21 C 8.379396 6.405349 6.522821 6.142209 6.763190 22 C 9.258869 7.483812 7.588402 7.339768 7.878742 23 C 9.256724 7.670926 7.619977 7.537286 7.927645 24 C 8.367833 6.824729 6.587823 6.593385 6.867906 25 C 7.390196 5.626442 5.332671 5.231826 5.558176 26 C 3.299743 2.514497 1.523586 2.534748 2.994842 27 C 3.724041 3.582629 2.532698 3.619725 3.661317 28 C 4.385384 4.722797 3.806959 4.766750 4.653909 29 C 4.687413 5.081946 4.350881 5.121835 5.093093 30 C 4.351609 4.392888 3.848361 4.420315 4.634199 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211543 6.628246 7.627540 33 H 1.081162 2.855913 3.585499 4.860576 5.904339 34 H 4.397155 2.661771 1.921872 2.470082 3.062074 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125463 5.740516 5.870902 4.948537 5.668863 37 H 8.625156 6.561820 6.816826 6.309124 7.040323 38 H 10.098547 8.346822 8.551258 8.271035 8.857019 39 H 8.614976 7.279913 6.928037 7.069135 7.210626 40 H 6.837105 5.136363 4.614024 4.607223 4.787262 41 H 4.018567 3.823989 2.724626 3.859936 3.813268 42 H 5.519594 6.129948 5.434746 6.172661 6.057184 43 H 4.996911 5.073693 4.697673 5.095519 5.347371 44 H 2.718992 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068705 4.220177 2.783011 2.168403 1.092503 47 H 6.834473 4.707050 3.511151 2.170146 1.092913 48 H 5.862977 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942209 3.762445 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749206 10.281015 6.755768 27 C 4.868255 7.229968 6.544738 10.512122 7.359888 28 C 6.122595 8.522756 7.897413 11.846386 8.739472 29 C 6.573671 8.983921 8.545613 12.897763 9.538755 30 C 5.869174 8.214646 7.958923 12.719562 9.088156 31 C 4.527891 6.852969 6.606900 11.479949 7.760433 32 H 6.768168 7.946683 7.060856 8.904237 7.157145 33 H 5.721262 7.616370 7.214061 11.287731 8.079082 34 H 2.423306 4.170787 3.155574 7.093347 3.768570 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825938 2.737562 2.728298 4.581538 2.162646 38 H 6.862948 5.066134 4.646251 2.673963 3.406732 39 H 6.183336 5.881616 4.632053 2.674489 3.407301 40 H 3.779798 4.033578 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746491 6.893091 42 H 7.638027 10.050815 9.622184 13.915194 10.609144 43 H 6.515045 8.776701 8.662095 13.614900 9.866102 44 H 3.376758 5.133191 5.001427 9.872519 6.121805 45 H 2.554184 3.920949 3.532043 8.118886 4.475627 46 H 2.763856 4.791718 4.182508 8.565523 5.078145 47 H 2.689339 4.480396 4.393032 9.430211 5.579034 48 H 3.434342 5.703698 5.399226 10.233802 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029969 9.070153 9.021932 7.912591 6.702593 27 C 8.693266 9.599851 9.351823 8.128873 7.044986 28 C 10.076026 10.982755 10.710325 9.465547 8.406257 29 C 10.839036 11.845415 11.699223 10.509098 9.368457 30 C 10.323051 11.429454 11.446179 10.350724 9.120969 31 C 8.969703 10.100015 10.178246 9.135215 7.873589 32 H 7.940293 8.389095 8.111461 7.339834 6.831458 33 H 9.098713 10.063298 10.119540 9.214556 8.156740 34 H 5.101012 5.995350 5.840103 4.722205 3.528041 35 H 6.800797 8.069981 8.397424 7.540835 6.166305 36 H 2.928288 4.248912 5.272149 5.287067 4.290794 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244092 9.036023 8.656747 7.381729 6.399167 42 H 11.916324 12.911652 12.736542 11.525839 10.407198 43 H 11.054646 12.213251 12.312931 11.263325 10.000931 44 H 7.088627 8.245717 8.555081 7.776959 6.541112 45 H 5.419271 6.517952 6.812278 6.091296 4.901670 46 H 6.433230 7.420227 7.299539 6.144487 4.914642 47 H 6.774065 7.930419 8.086461 7.124114 5.812663 48 H 7.825987 8.928257 8.927681 7.816093 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616952 5.600287 6.417952 7.181064 7.194809 33 H 3.148152 3.671637 4.080239 4.070588 3.593792 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294816 8.306223 9.593912 10.024530 9.210572 37 H 8.335442 9.139978 10.509775 11.159171 10.518730 38 H 10.049571 10.624840 12.009957 12.843240 12.381171 39 H 8.134066 8.165238 9.447511 10.583524 10.567215 40 H 5.881347 6.107125 7.445932 8.457195 8.301724 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651458 4.732495 5.438039 5.221051 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232159 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462106 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026040 4.972626 0.000000 35 H 2.829464 7.117590 4.766393 3.474561 0.000000 36 H 7.850879 8.751903 8.539375 5.213390 5.205143 37 H 9.141956 8.403483 9.278380 5.631068 6.814885 38 H 11.035666 9.149356 10.906092 7.019988 8.938921 39 H 9.429214 7.386012 9.487659 5.010169 8.078582 40 H 7.113766 6.459444 7.565887 2.740050 5.624283 41 H 3.368894 5.262457 4.235577 3.170676 4.520368 42 H 3.389605 7.960979 4.837563 6.929719 6.060490 43 H 2.135754 7.984210 4.096514 6.552614 4.572661 44 H 2.806492 5.154002 2.676841 3.641807 2.556950 45 H 4.104421 4.599069 3.786385 2.555046 3.024812 46 H 4.246075 7.405856 6.245124 2.639475 3.062180 47 H 4.424373 8.587222 6.821983 3.870945 2.512267 48 H 3.062523 7.870429 5.725287 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305454 0.000000 38 H 4.707939 2.456662 0.000000 39 H 6.301643 4.959094 4.305496 0.000000 40 H 4.763463 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801663 10.082780 7.316159 5.416168 42 H 11.087534 12.242299 13.914781 11.558743 9.475777 43 H 9.723459 11.167137 13.133742 11.532031 9.223417 44 H 6.023853 7.103673 9.055059 8.290340 6.096550 45 H 4.826090 5.525896 7.338647 6.660643 4.587139 46 H 5.803125 6.868277 8.444911 6.372306 4.036968 47 H 5.371102 6.958225 8.858588 7.544096 5.157618 48 H 6.700430 8.105734 9.917366 8.081577 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490521 6.393201 6.056328 4.762127 4.404014 47 H 4.891512 6.870248 5.982050 4.903852 4.822664 48 H 3.550619 5.129054 4.541984 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593899609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000028 -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 3.77D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2855 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000173 0.000000620 0.000000250 2 9 0.000000295 0.000001074 0.000000658 3 9 -0.000000354 0.000000494 -0.000000025 4 8 -0.000000111 0.000000001 -0.000000150 5 7 0.000000676 -0.000000229 0.000000433 6 7 0.000000567 -0.000000478 0.000000216 7 7 0.000000989 -0.000000387 0.000000486 8 7 -0.000000202 -0.000000035 -0.000000006 9 7 -0.000000435 -0.000002046 -0.000001109 10 6 0.000000824 -0.000000748 0.000000328 11 6 0.000000769 -0.000000078 0.000000666 12 6 0.000000515 0.000000204 0.000000386 13 6 0.000000079 0.000000342 0.000000228 14 6 -0.000000127 0.000000630 0.000000082 15 6 -0.000000546 0.000000772 -0.000000087 16 6 0.000000019 0.000000311 0.000000180 17 6 -0.000000027 0.000000145 -0.000000004 18 6 -0.000000131 -0.000000041 -0.000000349 19 6 -0.000000489 -0.000001668 -0.000001033 20 6 -0.000000230 -0.000000512 -0.000000392 21 6 -0.000000111 -0.000000730 -0.000000314 22 6 -0.000000011 -0.000001160 -0.000000556 23 6 -0.000000325 -0.000001317 -0.000000735 24 6 -0.000000496 -0.000001139 -0.000000691 25 6 -0.000000313 -0.000000787 -0.000000563 26 6 -0.000000024 0.000000559 0.000000270 27 6 -0.000000065 0.000000393 -0.000000011 28 6 -0.000000177 0.000000648 0.000000082 29 6 -0.000000045 0.000000984 0.000000402 30 6 0.000000187 0.000001108 0.000000505 31 6 0.000000101 0.000000968 0.000000390 32 1 0.000000911 -0.000001025 0.000000243 33 1 0.000000818 0.000000251 0.000000674 34 1 -0.000000187 -0.000000131 -0.000000113 35 1 -0.000000037 0.000000907 0.000000315 36 1 -0.000000018 0.000000135 0.000000038 37 1 0.000000036 -0.000000539 -0.000000184 38 1 -0.000000064 -0.000001235 -0.000000549 39 1 -0.000000616 -0.000001288 -0.000000919 40 1 -0.000000502 -0.000000602 -0.000000571 41 1 -0.000000251 0.000000136 -0.000000118 42 1 -0.000000048 0.000001131 0.000000425 43 1 0.000000254 0.000001392 0.000000740 44 1 0.000000561 0.000000434 0.000000566 45 1 0.000000456 0.000000018 0.000000349 46 1 -0.000000679 0.000000541 -0.000000280 47 1 -0.000000692 0.000000981 -0.000000107 48 1 -0.000000572 0.000000996 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000598 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 0.000000032 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= -1.23D-11 DEPred=-5.43D-12 R= 2.26D+00 Trust test= 2.26D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.56791294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 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0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.251974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976624 6.695420 2 9 0 -1.994690 10.815158 2.800201 3 9 0 2.387077 9.360048 -0.035987 4 8 0 1.081032 8.426378 4.479689 5 7 0 1.111800 11.204130 5.090493 6 7 0 2.122534 10.931638 5.940630 7 7 0 2.691102 12.623256 4.552746 8 7 0 -0.489727 7.380862 6.490457 9 7 0 3.765539 4.212361 11.970362 10 6 0 3.042675 11.807421 5.578800 11 6 0 1.467794 12.209654 4.272002 12 6 0 -0.110351 10.433932 5.116218 13 6 0 -0.055249 9.193681 4.184281 14 6 0 -1.352904 8.342862 4.379058 15 6 0 -1.366161 7.118963 3.456165 16 6 0 -1.476040 7.894206 5.808494 17 6 0 -2.183965 7.277351 8.050531 18 6 0 -0.864696 7.031783 7.769190 19 6 0 2.980427 4.692425 11.260084 20 6 0 0.122872 6.437169 8.679378 21 6 0 -0.115377 6.360292 10.059254 22 6 0 0.815474 5.786648 10.908687 23 6 0 2.015175 5.282120 10.387267 24 6 0 2.268681 5.360130 9.011572 25 6 0 1.328045 5.933138 8.170863 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185423 9.289386 1.978350 28 6 0 1.299990 9.719853 0.665843 29 6 0 0.336210 10.505673 0.054438 30 6 0 -0.782280 10.869046 0.796884 31 6 0 -0.894950 10.438598 2.108466 32 1 0 4.000105 11.862385 6.079615 33 1 0 0.813057 12.606182 3.508460 34 1 0 0.897910 7.979762 5.329479 35 1 0 -2.211508 8.977337 4.142491 36 1 0 -2.733960 7.069999 8.957326 37 1 0 -1.029258 6.766980 10.479615 38 1 0 0.623759 5.734145 11.974934 39 1 0 3.197058 4.969483 8.608821 40 1 0 1.518890 5.987232 7.104929 41 1 0 1.958327 8.675355 2.423475 42 1 0 0.459791 10.823372 -0.974721 43 1 0 -1.569052 11.481937 0.371091 44 1 0 -0.941552 11.084404 4.839246 45 1 0 -0.251312 10.109635 6.148737 46 1 0 -0.485287 6.498878 3.638155 47 1 0 -2.260636 6.517197 3.635752 48 1 0 -1.365683 7.427312 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441390 3.879048 5.595335 2.844281 0.000000 6 N 5.931242 5.179516 6.185454 3.081461 1.348543 7 N 7.626793 5.319519 5.638922 4.495715 2.190271 8 N 2.553702 5.260921 7.401869 2.757459 4.375176 9 N 9.342804 12.683415 13.135877 9.004149 10.161681 10 C 7.211649 5.837828 6.159974 4.060485 2.081029 11 C 6.590648 4.012432 5.246342 3.808661 1.344522 12 C 4.083914 3.009983 5.825426 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712548 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225019 7.157536 2.930452 4.262398 17 C 1.713046 6.333866 9.519655 4.973066 5.919753 18 C 2.540638 6.346784 8.770156 4.068362 5.337643 19 C 8.183164 11.567595 12.236830 7.970186 9.162856 20 C 3.979676 7.629913 9.467177 4.744724 6.048305 21 C 4.695248 8.721897 10.824727 6.068909 7.046795 22 C 6.069246 9.946380 11.620026 6.954905 7.955394 23 C 6.759228 10.210636 11.198752 6.757104 7.996381 24 C 6.292590 9.301333 9.893013 5.599138 7.132010 25 C 4.977814 7.982399 8.956431 4.461169 6.108911 26 C 5.260879 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835391 3.614981 2.350891 4.945814 5.143076 30 C 6.922491 2.342247 3.607710 4.796000 4.704774 31 C 5.602183 1.352672 4.066159 3.684594 3.674992 32 H 7.998996 6.912944 6.801775 4.784024 3.123134 33 H 6.771956 3.404826 5.057473 4.299519 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240280 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447720 7.244509 10.599482 6.036817 6.843486 37 H 4.419106 8.734598 11.356639 6.573130 7.301717 38 H 6.765909 10.809657 12.669598 7.977212 8.806501 39 H 7.118194 9.739929 9.729637 5.785967 7.456390 40 H 4.922000 7.361032 7.944956 3.610130 5.607112 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112030 43 H 7.364211 2.554670 4.507669 5.765411 5.434786 44 H 4.146801 2.310692 6.149884 3.359350 2.072128 45 H 3.494272 3.840550 6.765633 2.719231 2.043495 46 H 4.204408 4.648735 5.471388 2.622364 5.176810 47 H 3.462211 4.386495 6.569984 3.940044 5.954572 48 H 4.608838 3.468012 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442323 6.430793 0.000000 9 N 9.176373 11.265815 7.627322 0.000000 10 C 1.320824 1.357194 5.736149 9.952866 0.000000 11 C 2.201438 1.321502 5.663097 11.335832 2.085608 12 C 2.431695 3.599831 3.369525 10.035425 3.470162 13 C 3.293629 4.409104 2.965389 10.001751 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723955 15 C 5.734112 6.925397 3.169172 10.357327 6.776802 16 C 4.710964 6.426966 1.304380 8.888124 5.982039 17 C 6.029214 8.036136 2.305425 7.756020 7.344981 18 C 5.241759 7.365717 1.377540 6.858430 6.547677 19 C 8.243807 10.390870 6.482207 1.162479 9.105165 20 C 5.630243 7.867183 2.461140 5.389747 6.854082 21 C 6.547405 8.799016 3.730685 4.829850 7.727805 22 C 7.270551 9.521301 4.875020 3.508335 8.343730 23 C 7.190352 9.401638 5.085704 2.591206 8.170475 24 C 6.363470 8.533028 4.248317 3.508902 7.345104 25 C 5.530836 7.726990 2.867745 4.831008 6.645746 26 C 4.018067 4.363504 4.421553 11.335312 4.647514 27 C 4.390311 4.473173 5.177616 11.501021 4.770023 28 C 5.474338 5.047075 6.526875 12.814193 5.615339 29 C 6.166008 5.501314 7.202011 13.905226 6.287930 30 C 5.907621 5.408156 6.683547 13.778270 6.194962 31 C 4.902425 4.858704 5.358713 12.559585 5.424184 32 H 2.100209 2.150289 6.356999 9.658094 1.081901 33 H 3.230214 2.148926 6.155772 12.279136 3.145715 34 H 3.253733 5.037945 1.905804 8.155853 4.394673 35 H 5.082963 6.123449 3.320573 10.941007 6.138305 36 H 6.899147 8.925821 3.349426 7.712844 8.199214 37 H 6.919578 9.124956 4.072018 5.633692 8.124326 38 H 8.103893 10.335504 5.833611 3.490935 9.145839 39 H 6.619754 8.676865 4.888210 3.492329 7.480793 40 H 5.115382 7.205869 2.520778 5.645355 6.206899 41 H 4.181885 4.544963 4.920267 10.692398 4.576213 42 H 7.113264 6.226655 8.275346 14.906663 7.112543 43 H 6.704506 6.077645 7.445160 14.691756 6.963777 44 H 3.259602 3.955544 4.080057 10.965149 4.116279 45 H 2.520742 4.186082 2.760402 9.208922 3.749354 46 H 5.634845 6.959449 2.985555 9.629297 6.662825 47 H 6.634148 7.914831 3.468627 10.540056 7.738669 48 H 6.076896 6.932246 4.175803 11.318456 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206958 4.782685 4.811615 3.912248 4.669270 18 C 6.669422 4.379717 4.263869 3.667461 4.342954 19 C 10.374492 8.959068 8.918723 8.913583 9.256460 20 C 7.386161 5.359535 5.275982 4.929739 5.473939 21 C 8.379365 6.405324 6.522808 6.142205 6.763196 22 C 9.258840 7.483789 7.588390 7.339764 7.878748 23 C 9.256718 7.670919 7.619974 7.537286 7.927648 24 C 8.367851 6.824738 6.587830 6.593387 6.867905 25 C 7.390217 5.626454 5.332680 5.231830 5.558174 26 C 3.299747 2.514497 1.523586 2.534748 2.994842 27 C 3.724048 3.582629 2.532698 3.619725 3.661318 28 C 4.385390 4.722796 3.806959 4.766751 4.653910 29 C 4.687417 5.081946 4.350881 5.121835 5.093095 30 C 4.351610 4.392888 3.848361 4.420316 4.634201 31 C 3.660612 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211541 6.628246 7.627538 33 H 1.081162 2.855913 3.585506 4.860579 5.904346 34 H 4.397160 2.661771 1.921872 2.470082 3.062074 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125457 5.740512 5.870901 4.948538 5.668866 37 H 8.625105 6.561780 6.816803 6.309116 7.040330 38 H 10.098504 8.346790 8.551241 8.271030 8.857027 39 H 8.615012 7.279934 6.928052 7.069140 7.210623 40 H 6.837151 5.136394 4.614046 4.607230 4.787255 41 H 4.018575 3.823988 2.724626 3.859936 3.813269 42 H 5.519597 6.129948 5.434746 6.172661 6.057186 43 H 4.996910 5.073692 4.697673 5.095519 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068711 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719455 3.025727 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158060 3.762393 2.485252 3.716587 1.401812 26 C 3.860724 6.240623 5.749204 10.281012 6.755766 27 C 4.868256 7.229968 6.544738 10.512121 7.359887 28 C 6.122596 8.522756 7.897412 11.846385 8.739471 29 C 6.573672 8.983921 8.545612 12.897761 9.538754 30 C 5.869175 8.214645 7.958922 12.719559 9.088154 31 C 4.527891 6.852968 6.606898 11.479946 7.760430 32 H 6.768169 7.946682 7.060854 8.904230 7.157141 33 H 5.721262 7.616363 7.214056 11.287725 8.079076 34 H 2.423306 4.170787 3.155572 7.093345 3.768567 35 H 2.118879 4.261864 4.330361 9.796774 5.699572 36 H 3.489530 1.080632 2.215237 6.603770 2.939254 37 H 4.825933 2.737568 2.728297 4.581538 2.162645 38 H 6.862945 5.066137 4.646251 2.673963 3.406732 39 H 6.183339 5.881612 4.632052 2.674488 3.407301 40 H 3.779801 4.033572 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050815 9.622183 13.915192 10.609143 43 H 6.515045 8.776700 8.662093 13.614897 9.866100 44 H 3.376756 5.133185 5.001421 9.872511 6.121797 45 H 2.554183 3.920944 3.532037 8.118878 4.475619 46 H 2.763856 4.791720 4.182510 8.565527 5.078148 47 H 2.689340 4.480400 4.393035 9.430216 5.579039 48 H 3.434342 5.703700 5.399227 10.233804 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029957 9.070141 9.021929 7.912599 6.702602 27 C 8.693255 9.599841 9.351821 8.128882 7.044996 28 C 10.076015 10.982746 10.710324 9.465555 8.406267 29 C 10.839025 11.845404 11.699221 10.509106 9.368466 30 C 10.323039 11.429442 11.446176 10.350731 9.120978 31 C 8.969690 10.100003 10.178243 9.135222 7.873597 32 H 7.940261 8.389063 8.111455 7.339858 6.831485 33 H 9.098684 10.063271 10.119534 9.214573 8.156760 34 H 5.101001 5.995340 5.840100 4.722213 3.528052 35 H 6.800792 8.069976 8.397422 7.540837 6.166308 36 H 2.928294 4.248915 5.272146 5.287061 4.290788 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244082 9.036014 8.656746 7.381738 6.399178 42 H 11.916313 12.911641 12.736541 11.525847 10.407207 43 H 11.054634 12.213239 12.312928 11.263331 10.000939 44 H 7.088602 8.245694 8.555073 7.776967 6.541122 45 H 5.419243 6.517927 6.812269 6.091305 4.901682 46 H 6.433238 7.420234 7.299543 6.144485 4.914639 47 H 6.774078 7.930431 8.086466 7.124111 5.812658 48 H 7.825992 8.928261 8.927683 7.816093 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616948 5.600280 6.417943 7.181055 7.194802 33 H 3.148162 3.671652 4.080254 4.070600 3.593798 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294815 8.306223 9.593912 10.024530 9.210571 37 H 8.335421 9.139959 10.509756 11.159151 10.518709 38 H 10.049554 10.624825 12.009942 12.843224 12.381154 39 H 8.134081 8.165255 9.447527 10.583540 10.567229 40 H 5.881368 6.107147 7.445953 8.457214 8.301743 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986180 4.051227 45 H 3.459953 4.486551 5.711444 6.135349 5.431479 46 H 3.321367 3.651460 4.732497 5.438041 5.221053 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462101 0.000000 33 H 3.094461 4.161893 0.000000 34 H 4.431156 5.026040 4.972633 0.000000 35 H 2.829464 7.117589 4.766393 3.474561 0.000000 36 H 7.850878 8.751903 8.539367 5.213389 5.205144 37 H 9.141934 8.403430 9.278330 5.631050 6.814876 38 H 11.035649 9.149307 10.906050 7.019974 8.938915 39 H 9.429229 7.386058 9.487693 5.010184 8.078587 40 H 7.113784 6.459498 7.565930 2.740076 5.624290 41 H 3.368894 5.262450 4.235592 3.170677 4.520368 42 H 3.389605 7.960969 4.837574 6.929719 6.060491 43 H 2.135754 7.984203 4.096517 6.552614 4.572661 44 H 2.806491 5.154002 2.676836 3.641806 2.556949 45 H 4.104421 4.599071 3.786383 2.555045 3.024812 46 H 4.246077 7.405854 6.245132 2.639475 3.062180 47 H 4.424374 8.587221 6.821988 3.870945 2.512267 48 H 3.062524 7.870425 5.725295 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707945 2.456663 0.000000 39 H 6.301635 4.959095 4.305496 0.000000 40 H 4.763453 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801645 10.082766 7.316177 5.416191 42 H 11.087534 12.242279 13.914765 11.558760 9.475795 43 H 9.723458 11.167115 13.133725 11.532045 9.223435 44 H 6.023848 7.103633 9.055027 8.290359 6.096578 45 H 4.826085 5.525853 7.338613 6.660663 4.587170 46 H 5.803127 6.868286 8.444921 6.372302 4.036958 47 H 5.371106 6.958243 8.858604 7.544087 5.157603 48 H 6.700433 8.105739 9.917371 8.081575 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490522 6.393203 6.056330 4.762126 4.404013 47 H 4.891513 6.870249 5.982051 4.903851 4.822664 48 H 3.550620 5.129056 4.541986 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595146048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000027 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 3.33D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1615 1397. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000154 0.000000577 0.000000198 2 9 0.000000338 0.000001062 0.000000624 3 9 -0.000000289 0.000000471 -0.000000079 4 8 -0.000000138 -0.000000012 -0.000000024 5 7 0.000000596 -0.000000043 0.000000417 6 7 0.000000726 -0.000000580 0.000000296 7 7 0.000000908 -0.000000465 0.000000552 8 7 -0.000000188 0.000000097 -0.000000305 9 7 -0.000000440 -0.000002050 -0.000001109 10 6 0.000000844 -0.000000652 0.000000336 11 6 0.000000841 -0.000000065 0.000000448 12 6 0.000000374 0.000000159 0.000000393 13 6 0.000000012 0.000000304 0.000000074 14 6 -0.000000188 0.000000603 0.000000191 15 6 -0.000000549 0.000000815 -0.000000092 16 6 -0.000000243 0.000000480 -0.000000064 17 6 -0.000000134 0.000000182 0.000000049 18 6 -0.000000170 -0.000000197 0.000000051 19 6 -0.000000383 -0.000001718 -0.000000949 20 6 -0.000000186 -0.000000559 -0.000000301 21 6 -0.000000090 -0.000000718 -0.000000356 22 6 -0.000000262 -0.000001079 -0.000000552 23 6 -0.000000292 -0.000001347 -0.000000709 24 6 -0.000000398 -0.000001124 -0.000000793 25 6 -0.000000432 -0.000000702 -0.000000599 26 6 0.000000058 0.000000570 0.000000168 27 6 -0.000000254 0.000000453 0.000000140 28 6 -0.000000153 0.000000603 0.000000182 29 6 -0.000000013 0.000000982 0.000000307 30 6 0.000000067 0.000001152 0.000000578 31 6 0.000000232 0.000000847 0.000000559 32 1 0.000000882 -0.000001038 0.000000253 33 1 0.000000847 0.000000218 0.000000715 34 1 -0.000000102 -0.000000109 -0.000000195 35 1 0.000000016 0.000000843 0.000000350 36 1 -0.000000027 0.000000129 0.000000035 37 1 0.000000061 -0.000000603 -0.000000195 38 1 -0.000000076 -0.000001273 -0.000000529 39 1 -0.000000557 -0.000001285 -0.000000940 40 1 -0.000000455 -0.000000585 -0.000000586 41 1 -0.000000268 0.000000154 -0.000000147 42 1 -0.000000051 0.000001147 0.000000379 43 1 0.000000235 0.000001415 0.000000704 44 1 0.000000603 0.000000427 0.000000620 45 1 0.000000477 0.000000033 0.000000338 46 1 -0.000000693 0.000000532 -0.000000297 47 1 -0.000000666 0.000000983 -0.000000119 48 1 -0.000000573 0.000000962 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000036 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -2.77D-11 DEPred=-6.25D-12 R= 4.44D+00 Trust test= 4.44D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.08119069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-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 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 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 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.405221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976631 6.695425 2 9 0 -1.994689 10.815162 2.800201 3 9 0 2.387069 9.360035 -0.035992 4 8 0 1.081031 8.426381 4.479690 5 7 0 1.111805 11.204131 5.090489 6 7 0 2.122534 10.931643 5.940633 7 7 0 2.691116 12.623246 4.552735 8 7 0 -0.489728 7.380868 6.490461 9 7 0 3.765540 4.212358 11.970361 10 6 0 3.042681 11.807419 5.578798 11 6 0 1.467808 12.209645 4.271988 12 6 0 -0.110348 10.433938 5.116216 13 6 0 -0.055249 9.193685 4.184282 14 6 0 -1.352906 8.342868 4.379062 15 6 0 -1.366165 7.118967 3.456171 16 6 0 -1.476040 7.894214 5.808498 17 6 0 -2.183966 7.277355 8.050534 18 6 0 -0.864697 7.031787 7.769194 19 6 0 2.980428 4.692422 11.260083 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115395 6.360255 10.059252 22 6 0 0.815457 5.786609 10.908683 23 6 0 2.015176 5.282118 10.387267 24 6 0 2.268698 5.360166 9.011578 25 6 0 1.328061 5.933175 8.170870 26 6 0 0.069020 9.646631 2.734898 27 6 0 1.185419 9.289382 1.978348 28 6 0 1.299984 9.719844 0.665840 29 6 0 0.336205 10.505665 0.054435 30 6 0 -0.782283 10.869042 0.796881 31 6 0 -0.894951 10.438598 2.108465 32 1 0 4.000109 11.862383 6.079618 33 1 0 0.813076 12.606169 3.508440 34 1 0 0.897910 7.979766 5.329481 35 1 0 -2.211508 8.977344 4.142496 36 1 0 -2.733961 7.070004 8.957329 37 1 0 -1.029290 6.766912 10.479611 38 1 0 0.623728 5.734076 11.974927 39 1 0 3.197088 4.969547 8.608829 40 1 0 1.518919 5.987297 7.104940 41 1 0 1.958322 8.675349 2.423473 42 1 0 0.459785 10.823361 -0.974726 43 1 0 -1.569054 11.481934 0.371088 44 1 0 -0.941548 11.084412 4.839243 45 1 0 -0.251309 10.109644 6.148736 46 1 0 -0.485292 6.498882 3.638160 47 1 0 -2.260641 6.517203 3.635761 48 1 0 -1.365690 7.427314 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916354 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441394 3.879049 5.595336 2.844278 0.000000 6 N 5.931242 5.179518 6.185465 3.081464 1.348543 7 N 7.626797 5.319522 5.638918 4.495707 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375177 9 N 9.342805 12.683418 13.135877 9.004150 10.161685 10 C 7.211650 5.837831 6.159982 4.060483 2.081029 11 C 6.590654 4.012434 5.246333 3.808651 1.344522 12 C 4.083918 3.009983 5.825427 2.419677 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437448 3.842884 15 C 3.712545 3.806204 5.595029 2.957312 5.049742 16 C 1.734623 4.225019 7.157535 2.930452 4.262398 17 C 1.713046 6.333869 9.519654 4.973067 5.919759 18 C 2.540638 6.346786 8.770156 4.068364 5.337648 19 C 8.183165 11.567598 12.236829 7.970187 9.162860 20 C 3.979676 7.629916 9.467177 4.744726 6.048310 21 C 4.695247 8.721912 10.824737 6.068922 7.046827 22 C 6.069245 9.946393 11.620036 6.954917 7.955423 23 C 6.759229 10.210640 11.198752 6.757106 7.996386 24 C 6.292592 9.301325 9.893001 5.599128 7.131989 25 C 4.977815 7.982390 8.956419 4.461156 6.108887 26 C 5.260879 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648090 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143078 30 C 6.922491 2.342247 3.607710 4.796000 4.704776 31 C 5.602184 1.352672 4.066159 3.684594 3.674993 32 H 7.998996 6.912948 6.801788 4.784025 3.123134 33 H 6.771964 3.404828 5.057453 4.299506 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240278 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244512 10.599481 6.036818 6.843492 37 H 4.419104 8.734624 11.356658 6.573153 7.301770 38 H 6.765907 10.809677 12.669613 7.977230 8.806543 39 H 7.118196 9.739913 9.729616 5.785947 7.456350 40 H 4.922003 7.361012 7.944933 3.610099 5.607060 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112033 43 H 7.364212 2.554670 4.507669 5.765411 5.434788 44 H 4.146807 2.310692 6.149884 3.359350 2.072128 45 H 3.494276 3.840549 6.765634 2.719231 2.043495 46 H 4.204406 4.648734 5.471385 2.622365 5.176809 47 H 3.462207 4.386495 6.569982 3.940044 5.954572 48 H 4.608836 3.468011 4.877590 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442322 6.430791 0.000000 9 N 9.176376 11.265815 7.627323 0.000000 10 C 1.320824 1.357194 5.736147 9.952866 0.000000 11 C 2.201438 1.321502 5.663096 11.335833 2.085608 12 C 2.431695 3.599831 3.369527 10.035431 3.470162 13 C 3.293632 4.409101 2.965390 10.001754 4.286426 14 C 4.606403 5.891172 2.475586 10.044272 5.723955 15 C 5.734115 6.925393 3.169172 10.357326 6.776802 16 C 4.710964 6.426965 1.304380 8.888125 5.982038 17 C 6.029216 8.036141 2.305425 7.756021 7.344984 18 C 5.241762 7.365720 1.377540 6.858431 6.547678 19 C 8.243810 10.390870 6.482208 1.162479 9.105166 20 C 5.630247 7.867186 2.461140 5.389747 6.854084 21 C 6.547438 8.799050 3.730689 4.829850 7.727839 22 C 7.270581 9.521332 4.875023 3.508335 8.343761 23 C 7.190356 9.401639 5.085705 2.591206 8.170477 24 C 6.363444 8.532997 4.248315 3.508902 7.345073 25 C 5.530808 7.726957 2.867742 4.831009 6.645713 26 C 4.018073 4.363503 4.421553 11.335314 4.647518 27 C 4.390320 4.473169 5.177615 11.501022 4.770029 28 C 5.474348 5.047073 6.526874 12.814194 5.615347 29 C 6.166016 5.501314 7.202011 13.905227 6.287938 30 C 5.907628 5.408158 6.683547 13.778272 6.194968 31 C 4.902430 4.858706 5.358713 12.559587 5.424189 32 H 2.100209 2.150289 6.356996 9.658093 1.081901 33 H 3.230214 2.148926 6.155771 12.279137 3.145715 34 H 3.253735 5.037939 1.905805 8.155854 4.394670 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899149 8.925828 3.349426 7.712848 8.199217 37 H 6.919632 9.125016 4.072025 5.633691 8.124384 38 H 8.103939 10.335554 5.833615 3.490935 9.145888 39 H 6.619707 8.676808 4.888206 3.492330 7.480736 40 H 5.115323 7.205804 2.520771 5.645355 6.206833 41 H 4.181894 4.544956 4.920266 10.692399 4.576218 42 H 7.113273 6.226656 8.275346 14.906664 7.112552 43 H 6.704512 6.077649 7.445160 14.691758 6.963784 44 H 3.259601 3.955546 4.080061 10.965155 4.116279 45 H 2.520739 4.186082 2.760405 9.208929 3.749352 46 H 5.634848 6.959443 2.985555 9.629296 6.662825 47 H 6.634150 7.914828 3.468626 10.540053 7.738669 48 H 6.076901 6.932243 4.175803 11.318455 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883194 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965564 2.518998 1.503243 2.479218 17 C 7.206965 4.782691 4.811617 3.912248 4.669267 18 C 6.669426 4.379723 4.263872 3.667461 4.342952 19 C 10.374494 8.959074 8.918726 8.913584 9.256459 20 C 7.386165 5.359542 5.275985 4.929740 5.473937 21 C 8.379398 6.405351 6.522823 6.142210 6.763190 22 C 9.258870 7.483813 7.588403 7.339768 7.878743 23 C 9.256721 7.670925 7.619977 7.537287 7.927646 24 C 8.367825 6.824725 6.587821 6.593385 6.867908 25 C 7.390189 5.626438 5.332669 5.231826 5.558178 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724039 3.582629 2.532698 3.619725 3.661317 28 C 4.385383 4.722797 3.806959 4.766750 4.653908 29 C 4.687412 5.081946 4.350881 5.121835 5.093093 30 C 4.351609 4.392888 3.848361 4.420315 4.634199 31 C 3.660611 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628246 7.627540 33 H 1.081162 2.855913 3.585498 4.860575 5.904338 34 H 4.397153 2.661771 1.921872 2.470083 3.062074 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125466 5.740518 5.870903 4.948537 5.668862 37 H 8.625162 6.561825 6.816829 6.309125 7.040322 38 H 10.098550 8.346825 8.551260 8.271036 8.857019 39 H 8.614965 7.279907 6.928034 7.069134 7.210629 40 H 6.837094 5.136356 4.614020 4.607223 4.787265 41 H 4.018565 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057184 43 H 4.996911 5.073692 4.697673 5.095519 5.347371 44 H 2.718993 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068703 4.220177 2.783011 2.168403 1.092503 47 H 6.834473 4.707050 3.511151 2.170146 1.092913 48 H 5.862976 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860724 6.240625 5.749206 10.281014 6.755768 27 C 4.868255 7.229969 6.544738 10.512122 7.359888 28 C 6.122595 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214646 7.958924 12.719561 9.088156 31 C 4.527892 6.852970 6.606900 11.479948 7.760432 32 H 6.768167 7.946683 7.060854 8.904230 7.157142 33 H 5.721262 7.616373 7.214061 11.287727 8.079081 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825939 2.737561 2.728298 4.581537 2.162646 38 H 6.862948 5.066134 4.646251 2.673963 3.406732 39 H 6.183336 5.881616 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746491 6.893091 42 H 7.638027 10.050816 9.622184 13.915193 10.609145 43 H 6.515046 8.776702 8.662096 13.614899 9.866102 44 H 3.376759 5.133193 5.001428 9.872518 6.121805 45 H 2.554184 3.920951 3.532044 8.118885 4.475627 46 H 2.763856 4.791718 4.182508 8.565526 5.078146 47 H 2.689339 4.480395 4.393032 9.430213 5.579035 48 H 3.434342 5.703697 5.399226 10.233804 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029970 9.070154 9.021931 7.912589 6.702591 27 C 8.693267 9.599852 9.351822 8.128871 7.044984 28 C 10.076027 10.982756 10.710325 9.465545 8.406255 29 C 10.839037 11.845416 11.699223 10.509096 9.368456 30 C 10.323052 11.429454 11.446179 10.350722 9.120967 31 C 8.969704 10.100016 10.178246 9.135213 7.873587 32 H 7.940294 8.389095 8.111455 7.339823 6.831449 33 H 9.098716 10.063300 10.119537 9.214549 8.156734 34 H 5.101013 5.995351 5.840102 4.722203 3.528039 35 H 6.800797 8.069981 8.397424 7.540834 6.166305 36 H 2.928288 4.248912 5.272150 5.287068 4.290795 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244093 9.036025 8.656747 7.381727 6.399165 42 H 11.916325 12.911653 12.736542 11.525837 10.407197 43 H 11.054648 12.213252 12.312931 11.263323 10.000930 44 H 7.088630 8.245718 8.555080 7.776956 6.541108 45 H 5.419273 6.517953 6.812276 6.091292 4.901666 46 H 6.433231 7.420228 7.299541 6.144490 4.914645 47 H 6.774064 7.930419 8.086463 7.124118 5.812666 48 H 7.825988 8.928258 8.927683 7.816095 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616953 5.600288 6.417954 7.181066 7.194811 33 H 3.148150 3.671634 4.080235 4.070586 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294817 8.306223 9.593913 10.024530 9.210572 37 H 8.335445 9.139981 10.509778 11.159173 10.518733 38 H 10.049572 10.624842 12.009959 12.843241 12.381173 39 H 8.134063 8.165235 9.447507 10.583521 10.567212 40 H 5.881343 6.107121 7.445929 8.457192 8.301721 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651457 4.732494 5.438038 5.221051 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232159 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462107 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026038 4.972624 0.000000 35 H 2.829464 7.117590 4.766394 3.474561 0.000000 36 H 7.850880 8.751904 8.539378 5.213390 5.205143 37 H 9.141958 8.403489 9.278387 5.631071 6.814886 38 H 11.035668 9.149358 10.906095 7.019989 8.938922 39 H 9.429211 7.385996 9.487648 5.010166 8.078581 40 H 7.113762 6.459430 7.565877 2.740045 5.624282 41 H 3.368894 5.262459 4.235573 3.170676 4.520368 42 H 3.389605 7.960981 4.837560 6.929719 6.060491 43 H 2.135754 7.984211 4.096513 6.552614 4.572662 44 H 2.806491 5.154002 2.676843 3.641807 2.556950 45 H 4.104421 4.599068 3.786386 2.555046 3.024811 46 H 4.246075 7.405855 6.245121 2.639476 3.062180 47 H 4.424373 8.587222 6.821983 3.870945 2.512267 48 H 3.062523 7.870429 5.725285 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305452 0.000000 38 H 4.707938 2.456662 0.000000 39 H 6.301644 4.959094 4.305496 0.000000 40 H 4.763464 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801665 10.082782 7.316155 5.416164 42 H 11.087534 12.242302 13.914783 11.558741 9.475774 43 H 9.723459 11.167140 13.133744 11.532028 9.223415 44 H 6.023856 7.103678 9.055062 8.290334 6.096545 45 H 4.826092 5.525902 7.338650 6.660637 4.587132 46 H 5.803124 6.868276 8.444911 6.372310 4.036972 47 H 5.371100 6.958223 8.858587 7.544100 5.157623 48 H 6.700429 8.105734 9.917366 8.081580 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986161 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772391 0.000000 46 H 3.490520 6.393200 6.056328 4.762127 4.404014 47 H 4.891511 6.870248 5.982051 4.903853 4.822664 48 H 3.550619 5.129054 4.541984 4.412032 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594498273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000028 -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 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3130 1505. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000185 0.000000630 0.000000244 2 9 0.000000279 0.000001078 0.000000667 3 9 -0.000000360 0.000000499 -0.000000021 4 8 -0.000000112 -0.000000008 -0.000000159 5 7 0.000000656 -0.000000213 0.000000380 6 7 0.000000618 -0.000000501 0.000000274 7 7 0.000000943 -0.000000416 0.000000492 8 7 -0.000000195 -0.000000048 0.000000029 9 7 -0.000000505 -0.000002005 -0.000001173 10 6 0.000000823 -0.000000736 0.000000307 11 6 0.000000807 -0.000000017 0.000000660 12 6 0.000000491 0.000000166 0.000000388 13 6 0.000000088 0.000000342 0.000000230 14 6 -0.000000110 0.000000640 0.000000088 15 6 -0.000000545 0.000000765 -0.000000085 16 6 0.000000004 0.000000298 0.000000165 17 6 0.000000019 0.000000144 -0.000000014 18 6 -0.000000127 -0.000000071 -0.000000293 19 6 -0.000000156 -0.000001871 -0.000000733 20 6 -0.000000225 -0.000000512 -0.000000379 21 6 -0.000000119 -0.000000702 -0.000000433 22 6 -0.000000211 -0.000001065 -0.000000500 23 6 -0.000000444 -0.000001248 -0.000000837 24 6 -0.000000481 -0.000001120 -0.000000919 25 6 -0.000000413 -0.000000746 -0.000000552 26 6 -0.000000015 0.000000554 0.000000287 27 6 -0.000000058 0.000000394 -0.000000020 28 6 -0.000000182 0.000000648 0.000000081 29 6 -0.000000040 0.000000983 0.000000401 30 6 0.000000195 0.000001109 0.000000481 31 6 0.000000102 0.000000966 0.000000396 32 1 0.000000904 -0.000001028 0.000000245 33 1 0.000000819 0.000000245 0.000000681 34 1 -0.000000196 -0.000000117 -0.000000119 35 1 -0.000000043 0.000000911 0.000000311 36 1 -0.000000008 0.000000140 0.000000027 37 1 0.000000062 -0.000000541 -0.000000176 38 1 -0.000000035 -0.000001245 -0.000000503 39 1 -0.000000576 -0.000001322 -0.000000904 40 1 -0.000000493 -0.000000620 -0.000000553 41 1 -0.000000247 0.000000139 -0.000000118 42 1 -0.000000050 0.000001129 0.000000432 43 1 0.000000252 0.000001391 0.000000741 44 1 0.000000566 0.000000444 0.000000555 45 1 0.000000452 0.000000013 0.000000360 46 1 -0.000000680 0.000000542 -0.000000281 47 1 -0.000000695 0.000000981 -0.000000106 48 1 -0.000000572 0.000000998 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 RMS 0.000000599 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 0.000000045 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= 9.55D-12 DEPred=-8.41D-12 R=-1.14D+00 Trust test=-1.14D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.81481625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 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D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.614193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976626 6.695420 2 9 0 -1.994690 10.815155 2.800200 3 9 0 2.387081 9.360053 -0.035985 4 8 0 1.081034 8.426378 4.479689 5 7 0 1.111797 11.204131 5.090493 6 7 0 2.122533 10.931640 5.940628 7 7 0 2.691094 12.623264 4.552748 8 7 0 -0.489727 7.380859 6.490456 9 7 0 3.765537 4.212355 11.970362 10 6 0 3.042670 11.807426 5.578798 11 6 0 1.467786 12.209660 4.272005 12 6 0 -0.110352 10.433931 5.116218 13 6 0 -0.055248 9.193681 4.184281 14 6 0 -1.352903 8.342860 4.379057 15 6 0 -1.366157 7.118960 3.456164 16 6 0 -1.476039 7.894204 5.808493 17 6 0 -2.183964 7.277354 8.050531 18 6 0 -0.864695 7.031783 7.769190 19 6 0 2.980426 4.692420 11.260084 20 6 0 0.122872 6.437168 8.679378 21 6 0 -0.115371 6.360306 10.059256 22 6 0 0.815480 5.786660 10.908688 23 6 0 2.015174 5.282116 10.387266 24 6 0 2.268674 5.360113 9.011569 25 6 0 1.328038 5.933123 8.170861 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185425 9.289389 1.978351 28 6 0 1.299993 9.719856 0.665845 29 6 0 0.336212 10.505675 0.054439 30 6 0 -0.782279 10.869045 0.796884 31 6 0 -0.894949 10.438597 2.108466 32 1 0 4.000102 11.862391 6.079612 33 1 0 0.813046 12.606188 3.508465 34 1 0 0.897912 7.979761 5.329479 35 1 0 -2.211507 8.977333 4.142489 36 1 0 -2.733958 7.070003 8.957327 37 1 0 -1.029245 6.767007 10.479618 38 1 0 0.623771 5.734169 11.974938 39 1 0 3.197045 4.969453 8.608816 40 1 0 1.518878 5.987206 7.104925 41 1 0 1.958330 8.675358 2.423476 42 1 0 0.459794 10.823375 -0.974720 43 1 0 -1.569052 11.481935 0.371090 44 1 0 -0.941555 11.084401 4.839246 45 1 0 -0.251313 10.109633 6.148737 46 1 0 -0.485283 6.498876 3.638156 47 1 0 -2.260631 6.517194 3.635750 48 1 0 -1.365678 7.427309 2.407825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916349 0.000000 3 F 8.710051 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441386 3.879047 5.595333 2.844282 0.000000 6 N 5.931240 5.179515 6.185449 3.081460 1.348543 7 N 7.626788 5.319517 5.638923 4.495719 2.190271 8 N 2.553702 5.260921 7.401869 2.757459 4.375178 9 N 9.342804 12.683416 13.135879 9.004150 10.161686 10 C 7.211646 5.837826 6.159970 4.060486 2.081029 11 C 6.590643 4.012430 5.246345 3.808665 1.344522 12 C 4.083910 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712551 3.806205 5.595033 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333864 9.519655 4.973065 5.919750 18 C 2.540638 6.346782 8.770157 4.068362 5.337642 19 C 8.183164 11.567596 12.236831 7.970187 9.162860 20 C 3.979676 7.629912 9.467177 4.744724 6.048306 21 C 4.695248 8.721892 10.824723 6.068904 7.046786 22 C 6.069246 9.946376 11.620024 6.954902 7.955388 23 C 6.759227 10.210636 11.198753 6.757105 7.996384 24 C 6.292589 9.301337 9.893017 5.599144 7.132023 25 C 4.977813 7.982403 8.956436 4.461175 6.108924 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654735 28 C 7.588177 4.075548 1.343050 4.033168 4.670761 29 C 7.835390 3.614981 2.350891 4.945814 5.143074 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602181 1.352672 4.066159 3.684594 3.674991 32 H 7.998994 6.912943 6.801769 4.784025 3.123134 33 H 6.771949 3.404824 5.057480 4.299524 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240282 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447720 7.244507 10.599482 6.036816 6.843482 37 H 4.419106 8.734589 11.356632 6.573122 7.301698 38 H 6.765909 10.809651 12.669592 7.977207 8.806488 39 H 7.118193 9.739936 9.729646 5.785976 7.456411 40 H 4.921998 7.361040 7.944966 3.610143 5.607135 41 H 6.555294 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112029 43 H 7.364209 2.554670 4.507669 5.765411 5.434785 44 H 4.146795 2.310692 6.149884 3.359350 2.072127 45 H 3.494267 3.840550 6.765633 2.719231 2.043496 46 H 4.204411 4.648735 5.471391 2.622363 5.176811 47 H 3.462216 4.386494 6.569986 3.940044 5.954572 48 H 4.608841 3.468013 4.877593 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442325 6.430797 0.000000 9 N 9.176379 11.265825 7.627323 0.000000 10 C 1.320824 1.357194 5.736153 9.952875 0.000000 11 C 2.201438 1.321502 5.663100 11.335839 2.085608 12 C 2.431695 3.599831 3.369525 10.035427 3.470162 13 C 3.293628 4.409105 2.965390 10.001752 4.286426 14 C 4.606402 5.891175 2.475585 10.044272 5.723955 15 C 5.734112 6.925398 3.169171 10.357325 6.776802 16 C 4.710965 6.426967 1.304380 8.888124 5.982040 17 C 6.029213 8.036133 2.305425 7.756020 7.344979 18 C 5.241760 7.365718 1.377540 6.858430 6.547678 19 C 8.243813 10.390878 6.482207 1.162479 9.105174 20 C 5.630246 7.867186 2.461140 5.389747 6.854085 21 C 6.547397 8.799007 3.730684 4.829851 7.727797 22 C 7.270545 9.521295 4.875019 3.508336 8.343724 23 C 7.190357 9.401645 5.085704 2.591206 8.170483 24 C 6.363486 8.533047 4.248318 3.508903 7.345124 25 C 5.530853 7.727008 2.867746 4.831009 6.645765 26 C 4.018065 4.363505 4.421553 11.335313 4.647513 27 C 4.390307 4.473174 5.177616 11.501023 4.770020 28 C 5.474334 5.047075 6.526875 12.814194 5.615335 29 C 6.166004 5.501313 7.202011 13.905227 6.287926 30 C 5.907618 5.408154 6.683547 13.778271 6.194958 31 C 4.902423 4.858703 5.358713 12.559586 5.424182 32 H 2.100209 2.150289 6.357003 9.658106 1.081901 33 H 3.230214 2.148926 6.155774 12.279142 3.145715 34 H 3.253734 5.037950 1.905805 8.155854 4.394675 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899145 8.925817 3.349426 7.712844 8.199211 37 H 6.919560 9.124936 4.072015 5.633693 8.124307 38 H 8.103881 10.335490 5.833610 3.490935 9.145826 39 H 6.619779 8.676895 4.888212 3.492330 7.480823 40 H 5.115410 7.205899 2.520781 5.645356 6.206930 41 H 4.181880 4.544965 4.920268 10.692400 4.576211 42 H 7.113259 6.226653 8.275346 14.906665 7.112539 43 H 6.704504 6.077642 7.445160 14.691757 6.963774 44 H 3.259602 3.955542 4.080057 10.965151 4.116279 45 H 2.520743 4.186082 2.760403 9.208924 3.749354 46 H 5.634844 6.959452 2.985554 9.629294 6.662826 47 H 6.634148 7.914832 3.468626 10.540054 7.738670 48 H 6.076895 6.932247 4.175802 11.318454 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379861 1.552341 0.000000 14 C 4.787472 2.541637 1.563887 0.000000 15 C 5.883201 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479219 17 C 7.206954 4.782681 4.811614 3.912248 4.669272 18 C 6.669421 4.379715 4.263869 3.667461 4.342954 19 C 10.374498 8.959070 8.918724 8.913584 9.256459 20 C 7.386162 5.359534 5.275981 4.929739 5.473939 21 C 8.379356 6.405315 6.522803 6.142203 6.763197 22 C 9.258833 7.483782 7.588386 7.339763 7.878748 23 C 9.256723 7.670919 7.619974 7.537285 7.927646 24 C 8.367866 6.824746 6.587835 6.593388 6.867901 25 C 7.390232 5.626463 5.332686 5.231831 5.558170 26 C 3.299749 2.514497 1.523586 2.534748 2.994843 27 C 3.724051 3.582628 2.532698 3.619726 3.661320 28 C 4.385393 4.722796 3.806959 4.766752 4.653912 29 C 4.687417 5.081946 4.350881 5.121835 5.093096 30 C 4.351610 4.392888 3.848361 4.420316 4.634202 31 C 3.660612 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211541 6.628246 7.627538 33 H 1.081162 2.855913 3.585508 4.860580 5.904349 34 H 4.397164 2.661771 1.921872 2.470082 3.062073 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125451 5.740508 5.870899 4.948538 5.668868 37 H 8.625086 6.561764 6.816794 6.309113 7.040332 38 H 10.098491 8.346780 8.551235 8.271028 8.857029 39 H 8.615037 7.279947 6.928060 7.069141 7.210618 40 H 6.837177 5.136410 4.614057 4.607232 4.787249 41 H 4.018579 3.823988 2.724626 3.859937 3.813270 42 H 5.519597 6.129948 5.434746 6.172662 6.057187 43 H 4.996909 5.073692 4.697673 5.095519 5.347373 44 H 2.718988 1.091202 2.188457 2.810166 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068714 4.220177 2.783011 2.168403 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862983 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719454 3.025728 2.501354 3.715883 1.402402 22 C 5.975349 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428728 2.798542 24 C 5.541136 4.942205 3.762445 2.451167 2.423812 25 C 4.158061 3.762392 2.485251 3.716588 1.401812 26 C 3.860724 6.240622 5.749204 10.281013 6.755766 27 C 4.868256 7.229968 6.544738 10.512122 7.359887 28 C 6.122596 8.522756 7.897413 11.846386 8.739471 29 C 6.573672 8.983921 8.545612 12.897762 9.538754 30 C 5.869174 8.214643 7.958921 12.719560 9.088154 31 C 4.527891 6.852967 6.606897 11.479947 7.760430 32 H 6.768170 7.946682 7.060857 8.904241 7.157145 33 H 5.721261 7.616358 7.214055 11.287730 8.079077 34 H 2.423306 4.170786 3.155572 7.093346 3.768567 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825931 2.737570 2.728297 4.581539 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183340 5.881610 4.632052 2.674488 3.407301 40 H 3.779802 4.033570 2.685854 4.591071 2.151789 41 H 4.885021 7.125781 6.264780 9.746492 6.893091 42 H 7.638027 10.050815 9.622183 13.915193 10.609143 43 H 6.515045 8.776698 8.662092 13.614897 9.866099 44 H 3.376754 5.133180 5.001418 9.872512 6.121796 45 H 2.554182 3.920939 3.532034 8.118879 4.475618 46 H 2.763856 4.791722 4.182510 8.565524 5.078147 47 H 2.689340 4.480403 4.393036 9.430214 5.579039 48 H 3.434343 5.703701 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029952 9.070138 9.021930 7.912603 6.702607 27 C 8.693251 9.599838 9.351822 8.128887 7.045001 28 C 10.076011 10.982742 10.710325 9.465560 8.406272 29 C 10.839020 11.845401 11.699222 10.509110 9.368471 30 C 10.323034 11.429439 11.446177 10.350735 9.120982 31 C 8.969685 10.100000 10.178244 9.135226 7.873601 32 H 7.940253 8.389058 8.111464 7.339880 6.831506 33 H 9.098674 10.063263 10.119538 9.214587 8.156774 34 H 5.100996 5.995337 5.840101 4.722218 3.528057 35 H 6.800790 8.069975 8.397422 7.540839 6.166310 36 H 2.928296 4.248916 5.272145 5.287059 4.290785 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244078 9.036011 8.656747 7.381743 6.399184 42 H 11.916309 12.911638 12.736541 11.525852 10.407212 43 H 11.054629 12.213235 12.312929 11.263335 10.000943 44 H 7.088593 8.245687 8.555073 7.776974 6.541129 45 H 5.419233 6.517920 6.812269 6.091312 4.901691 46 H 6.433239 7.420235 7.299540 6.144480 4.914634 47 H 6.774082 7.930433 8.086464 7.124105 5.812651 48 H 7.825992 8.928261 8.927681 7.816089 6.534621 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616945 5.600276 6.417938 7.181050 7.194798 33 H 3.148167 3.671658 4.080260 4.070605 3.593801 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294814 8.306223 9.593912 10.024529 9.210570 37 H 8.335412 9.139952 10.509749 11.159143 10.518700 38 H 10.049548 10.624819 12.009936 12.843218 12.381148 39 H 8.134090 8.165263 9.447536 10.583548 10.567237 40 H 5.881378 6.107157 7.445962 8.457223 8.301751 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651462 4.732499 5.438043 5.221054 47 H 4.004023 4.723065 5.635195 5.956288 5.402157 48 H 2.662844 3.187463 3.923783 4.232162 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462098 0.000000 33 H 3.094463 4.161893 0.000000 34 H 4.431156 5.026042 4.972637 0.000000 35 H 2.829463 7.117590 4.766392 3.474561 0.000000 36 H 7.850877 8.751901 8.539360 5.213388 5.205144 37 H 9.141925 8.403411 9.278311 5.631042 6.814873 38 H 11.035643 9.149294 10.906037 7.019969 8.938913 39 H 9.429236 7.386093 9.487716 5.010192 8.078590 40 H 7.113793 6.459531 7.565954 2.740089 5.624292 41 H 3.368894 5.262446 4.235600 3.170677 4.520369 42 H 3.389605 7.960963 4.837578 6.929719 6.060490 43 H 2.135754 7.984199 4.096518 6.552614 4.572661 44 H 2.806492 5.154002 2.676834 3.641806 2.556948 45 H 4.104422 4.599072 3.786381 2.555045 3.024813 46 H 4.246077 7.405854 6.245137 2.639474 3.062180 47 H 4.424374 8.587221 6.821990 3.870945 2.512267 48 H 3.062525 7.870424 5.725299 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707947 2.456664 0.000000 39 H 6.301631 4.959095 4.305496 0.000000 40 H 4.763449 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801638 10.082760 7.316186 5.416202 42 H 11.087533 12.242272 13.914760 11.558768 9.475804 43 H 9.723456 11.167106 13.133718 11.532052 9.223443 44 H 6.023843 7.103617 9.055016 8.290371 6.096592 45 H 4.826080 5.525835 7.338601 6.660676 4.587187 46 H 5.803129 6.868289 8.444922 6.372295 4.036949 47 H 5.371109 6.958250 8.858609 7.544078 5.157592 48 H 6.700435 8.105740 9.917372 8.081571 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490525 6.393205 6.056331 4.762125 4.404013 47 H 4.891515 6.870250 5.982051 4.903850 4.822664 48 H 3.550620 5.129057 4.541987 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594409762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000036 0.000006 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2790 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2855 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000174 0.000000572 0.000000203 2 9 0.000000365 0.000001054 0.000000611 3 9 -0.000000277 0.000000462 -0.000000081 4 8 -0.000000121 -0.000000007 0.000000003 5 7 0.000000610 -0.000000047 0.000000489 6 7 0.000000650 -0.000000570 0.000000201 7 7 0.000000984 -0.000000422 0.000000564 8 7 -0.000000144 0.000000081 -0.000000301 9 7 -0.000000405 -0.000002069 -0.000001077 10 6 0.000000855 -0.000000639 0.000000358 11 6 0.000000789 -0.000000176 0.000000441 12 6 0.000000411 0.000000219 0.000000393 13 6 -0.000000017 0.000000310 0.000000078 14 6 -0.000000209 0.000000585 0.000000179 15 6 -0.000000554 0.000000832 -0.000000093 16 6 -0.000000298 0.000000499 -0.000000027 17 6 -0.000000153 0.000000181 0.000000045 18 6 -0.000000170 -0.000000155 -0.000000024 19 6 -0.000000564 -0.000001606 -0.000001111 20 6 -0.000000184 -0.000000559 -0.000000349 21 6 -0.000000065 -0.000000745 -0.000000263 22 6 -0.000000141 -0.000001144 -0.000000561 23 6 -0.000000265 -0.000001358 -0.000000722 24 6 -0.000000393 -0.000001142 -0.000000635 25 6 -0.000000374 -0.000000728 -0.000000583 26 6 0.000000044 0.000000574 0.000000162 27 6 -0.000000248 0.000000446 0.000000144 28 6 -0.000000153 0.000000616 0.000000164 29 6 -0.000000021 0.000000978 0.000000317 30 6 0.000000057 0.000001147 0.000000613 31 6 0.000000206 0.000000869 0.000000538 32 1 0.000000895 -0.000001039 0.000000257 33 1 0.000000843 0.000000231 0.000000704 34 1 -0.000000092 -0.000000125 -0.000000197 35 1 0.000000021 0.000000837 0.000000353 36 1 -0.000000050 0.000000129 0.000000041 37 1 0.000000038 -0.000000604 -0.000000191 38 1 -0.000000085 -0.000001271 -0.000000562 39 1 -0.000000589 -0.000001261 -0.000000937 40 1 -0.000000451 -0.000000576 -0.000000595 41 1 -0.000000267 0.000000146 -0.000000144 42 1 -0.000000051 0.000001149 0.000000374 43 1 0.000000244 0.000001412 0.000000702 44 1 0.000000596 0.000000414 0.000000641 45 1 0.000000479 0.000000030 0.000000317 46 1 -0.000000686 0.000000527 -0.000000295 47 1 -0.000000662 0.000000984 -0.000000120 48 1 -0.000000573 0.000000961 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000046 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= 2.77D-11 DEPred=-1.61D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.24714165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 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 0.000031 0.000004 NO Predicted change in Energy=-1.808323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976629 6.695424 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387068 9.360034 -0.035992 4 8 0 1.081031 8.426381 4.479690 5 7 0 1.111806 11.204130 5.090489 6 7 0 2.122534 10.931642 5.940635 7 7 0 2.691120 12.623241 4.552736 8 7 0 -0.489728 7.380869 6.490461 9 7 0 3.765542 4.212362 11.970361 10 6 0 3.042681 11.807416 5.578801 11 6 0 1.467811 12.209642 4.271988 12 6 0 -0.110348 10.433938 5.116216 13 6 0 -0.055250 9.193685 4.184282 14 6 0 -1.352907 8.342868 4.379062 15 6 0 -1.366167 7.118968 3.456171 16 6 0 -1.476041 7.894213 5.808498 17 6 0 -2.183967 7.277354 8.050534 18 6 0 -0.864697 7.031786 7.769193 19 6 0 2.980430 4.692426 11.260083 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115396 6.360253 10.059251 22 6 0 0.815456 5.786608 10.908682 23 6 0 2.015177 5.282120 10.387267 24 6 0 2.268700 5.360170 9.011578 25 6 0 1.328062 5.933178 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185418 9.289381 1.978348 28 6 0 1.299983 9.719844 0.665840 29 6 0 0.336205 10.505666 0.054435 30 6 0 -0.782283 10.869043 0.796881 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000109 11.862379 6.079622 33 1 0 0.813081 12.606166 3.508438 34 1 0 0.897909 7.979766 5.329480 35 1 0 -2.211509 8.977344 4.142496 36 1 0 -2.733962 7.070002 8.957328 37 1 0 -1.029292 6.766908 10.479610 38 1 0 0.623727 5.734074 11.974926 39 1 0 3.197091 4.969554 8.608829 40 1 0 1.518921 5.987302 7.104940 41 1 0 1.958321 8.675348 2.423473 42 1 0 0.459785 10.823362 -0.974726 43 1 0 -1.569054 11.481935 0.371088 44 1 0 -0.941547 11.084412 4.839243 45 1 0 -0.251310 10.109644 6.148735 46 1 0 -0.485294 6.498882 3.638159 47 1 0 -2.260642 6.517204 3.635760 48 1 0 -1.365692 7.427315 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441395 3.879050 5.595337 2.844277 0.000000 6 N 5.931242 5.179519 6.185467 3.081464 1.348543 7 N 7.626798 5.319524 5.638918 4.495705 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683417 13.135876 9.004149 10.161681 10 C 7.211650 5.837832 6.159984 4.060482 2.081029 11 C 6.590656 4.012436 5.246331 3.808649 1.344522 12 C 4.083919 3.009983 5.825427 2.419676 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712545 3.806204 5.595029 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333870 9.519654 4.973067 5.919759 18 C 2.540638 6.346787 8.770156 4.068364 5.337647 19 C 8.183165 11.567598 12.236828 7.970187 9.162856 20 C 3.979676 7.629916 9.467176 4.744726 6.048308 21 C 4.695247 8.721913 10.824737 6.068923 7.046826 22 C 6.069245 9.946393 11.620036 6.954917 7.955422 23 C 6.759229 10.210639 11.198751 6.757105 7.996382 24 C 6.292592 9.301324 9.893000 5.599126 7.131985 25 C 4.977816 7.982389 8.956418 4.461154 6.108882 26 C 5.260880 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143078 30 C 6.922492 2.342247 3.607710 4.796000 4.704777 31 C 5.602185 1.352672 4.066159 3.684594 3.674994 32 H 7.998995 6.912949 6.801791 4.784024 3.123134 33 H 6.771967 3.404829 5.057449 4.299503 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240277 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447719 7.244513 10.599481 6.036818 6.843492 37 H 4.419104 8.734625 11.356659 6.573154 7.301771 38 H 6.765907 10.809678 12.669614 7.977230 8.806543 39 H 7.118196 9.739912 9.729614 5.785945 7.456344 40 H 4.922003 7.361011 7.944930 3.610096 5.607054 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112033 43 H 7.364213 2.554670 4.507669 5.765411 5.434789 44 H 4.146809 2.310692 6.149884 3.359350 2.072128 45 H 3.494277 3.840548 6.765634 2.719231 2.043495 46 H 4.204405 4.648733 5.471384 2.622365 5.176809 47 H 3.462206 4.386495 6.569982 3.940045 5.954572 48 H 4.608835 3.468011 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442320 6.430789 0.000000 9 N 9.176371 11.265808 7.627323 0.000000 10 C 1.320824 1.357194 5.736145 9.952859 0.000000 11 C 2.201438 1.321502 5.663094 11.335828 2.085608 12 C 2.431695 3.599831 3.369527 10.035429 3.470162 13 C 3.293632 4.409100 2.965390 10.001753 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723955 15 C 5.734115 6.925392 3.169173 10.357327 6.776802 16 C 4.710963 6.426964 1.304380 8.888125 5.982037 17 C 6.029215 8.036142 2.305425 7.756021 7.344983 18 C 5.241760 7.365718 1.377540 6.858431 6.547676 19 C 8.243805 10.390863 6.482208 1.162479 9.105159 20 C 5.630244 7.867183 2.461140 5.389748 6.854080 21 C 6.547436 8.799049 3.730689 4.829850 7.727837 22 C 7.270578 9.521330 4.875023 3.508335 8.343757 23 C 7.190351 9.401633 5.085705 2.591206 8.170471 24 C 6.363438 8.532989 4.248315 3.508902 7.345065 25 C 5.530802 7.726951 2.867742 4.831009 6.645706 26 C 4.018075 4.363503 4.421553 11.335313 4.647520 27 C 4.390322 4.473169 5.177615 11.501021 4.770030 28 C 5.474350 5.047072 6.526874 12.814193 5.615348 29 C 6.166018 5.501315 7.202010 13.905226 6.287940 30 C 5.907629 5.408159 6.683547 13.778271 6.194970 31 C 4.902431 4.858707 5.358713 12.559586 5.424190 32 H 2.100209 2.150289 6.356993 9.658084 1.081901 33 H 3.230214 2.148926 6.155770 12.279133 3.145715 34 H 3.253734 5.037936 1.905805 8.155853 4.394668 35 H 5.082963 6.123450 3.320573 10.941008 6.138306 36 H 6.899148 8.925828 3.349426 7.712848 8.199216 37 H 6.919632 9.125018 4.072025 5.633691 8.124384 38 H 8.103937 10.335552 5.833616 3.490935 9.145886 39 H 6.619699 8.676798 4.888206 3.492330 7.480726 40 H 5.115316 7.205796 2.520771 5.645355 6.206825 41 H 4.181896 4.544955 4.920266 10.692397 4.576219 42 H 7.113275 6.226657 8.275346 14.906663 7.112554 43 H 6.704513 6.077651 7.445160 14.691757 6.963786 44 H 3.259600 3.955547 4.080061 10.965154 4.116279 45 H 2.520738 4.186082 2.760404 9.208928 3.749351 46 H 5.634848 6.959442 2.985556 9.629297 6.662824 47 H 6.634150 7.914827 3.468626 10.540055 7.738668 48 H 6.076901 6.932243 4.175804 11.318457 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552342 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965564 2.518998 1.503243 2.479218 17 C 7.206966 4.782692 4.811618 3.912248 4.669267 18 C 6.669425 4.379723 4.263872 3.667461 4.342953 19 C 10.374490 8.959073 8.918725 8.913584 9.256461 20 C 7.386163 5.359541 5.275984 4.929740 5.473938 21 C 8.379398 6.405352 6.522823 6.142210 6.763191 22 C 9.258868 7.483813 7.588404 7.339768 7.878743 23 C 9.256717 7.670923 7.619976 7.537287 7.927647 24 C 8.367819 6.824722 6.587820 6.593385 6.867909 25 C 7.390183 5.626436 5.332668 5.231826 5.558179 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724038 3.582629 2.532698 3.619725 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653908 29 C 4.687412 5.081946 4.350881 5.121835 5.093093 30 C 4.351609 4.392887 3.848361 4.420316 4.634199 31 C 3.660611 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585497 4.860575 5.904336 34 H 4.397150 2.661771 1.921872 2.470083 3.062075 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125467 5.740519 5.870903 4.948537 5.668862 37 H 8.625164 6.561827 6.816830 6.309125 7.040322 38 H 10.098550 8.346826 8.551261 8.271036 8.857020 39 H 8.614957 7.279904 6.928032 7.069134 7.210631 40 H 6.837087 5.136353 4.614018 4.607223 4.787267 41 H 4.018562 3.823989 2.724626 3.859935 3.813267 42 H 5.519592 6.129948 5.434746 6.172661 6.057184 43 H 4.996912 5.073692 4.697673 5.095519 5.347371 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068702 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860724 6.240625 5.749206 10.281014 6.755768 27 C 4.868255 7.229968 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983922 8.545613 12.897761 9.538755 30 C 5.869175 8.214647 7.958924 12.719560 9.088156 31 C 4.527892 6.852971 6.606900 11.479948 7.760432 32 H 6.768166 7.946681 7.060851 8.904222 7.157137 33 H 5.721263 7.616375 7.214061 11.287723 8.079080 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737561 2.728298 4.581537 2.162646 38 H 6.862948 5.066134 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125780 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915192 10.609144 43 H 6.515046 8.776702 8.662096 13.614898 9.866102 44 H 3.376760 5.133195 5.001429 9.872517 6.121805 45 H 2.554184 3.920952 3.532044 8.118883 4.475627 46 H 2.763856 4.791717 4.182508 8.565527 5.078147 47 H 2.689339 4.480394 4.393032 9.430215 5.579036 48 H 3.434342 5.703696 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070154 9.021931 7.912588 6.702590 27 C 8.693268 9.599852 9.351821 8.128870 7.044982 28 C 10.076027 10.982756 10.710324 9.465543 8.406254 29 C 10.839037 11.845416 11.699222 10.509095 9.368455 30 C 10.323053 11.429455 11.446178 10.350721 9.120966 31 C 8.969705 10.100016 10.178245 9.135211 7.873586 32 H 7.940291 8.389090 8.111447 7.339814 6.831441 33 H 9.098717 10.063299 10.119534 9.214544 8.156730 34 H 5.101014 5.995351 5.840102 4.722202 3.528037 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928288 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244093 9.036024 8.656746 7.381725 6.399164 42 H 11.916325 12.911653 12.736541 11.525836 10.407196 43 H 11.054648 12.213252 12.312930 11.263322 10.000929 44 H 7.088631 8.245719 8.555079 7.776954 6.541107 45 H 5.419274 6.517954 6.812275 6.091290 4.901664 46 H 6.433231 7.420228 7.299542 6.144491 4.914646 47 H 6.774064 7.930419 8.086464 7.124120 5.812668 48 H 7.825988 8.928258 8.927683 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616955 5.600290 6.417957 7.181068 7.194813 33 H 3.148148 3.671630 4.080232 4.070583 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294817 8.306223 9.593912 10.024531 9.210573 37 H 8.335446 9.139982 10.509778 11.159174 10.518734 38 H 10.049573 10.624842 12.009959 12.843242 12.381173 39 H 8.134061 8.165232 9.447505 10.583519 10.567210 40 H 5.881341 6.107119 7.445927 8.457190 8.301720 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651457 4.732493 5.438038 5.221050 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232159 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462109 0.000000 33 H 3.094453 4.161893 0.000000 34 H 4.431156 5.026037 4.972621 0.000000 35 H 2.829465 7.117590 4.766395 3.474561 0.000000 36 H 7.850880 8.751902 8.539381 5.213390 5.205143 37 H 9.141960 8.403488 9.278390 5.631072 6.814887 38 H 11.035669 9.149355 10.906095 7.019990 8.938922 39 H 9.429210 7.385985 9.487641 5.010164 8.078581 40 H 7.113761 6.459420 7.565871 2.740042 5.624282 41 H 3.368894 5.262460 4.235569 3.170676 4.520368 42 H 3.389605 7.960984 4.837558 6.929719 6.060491 43 H 2.135754 7.984214 4.096514 6.552614 4.572662 44 H 2.806491 5.154002 2.676844 3.641807 2.556951 45 H 4.104420 4.599068 3.786386 2.555046 3.024811 46 H 4.246075 7.405854 6.245119 2.639476 3.062180 47 H 4.424373 8.587221 6.821982 3.870946 2.512267 48 H 3.062523 7.870429 5.725284 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305452 0.000000 38 H 4.707938 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763465 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801666 10.082782 7.316153 5.416161 42 H 11.087535 12.242303 13.914784 11.558738 9.475772 43 H 9.723460 11.167141 13.133744 11.532026 9.223413 44 H 6.023858 7.103681 9.055063 8.290332 6.096542 45 H 4.826093 5.525904 7.338651 6.660634 4.587129 46 H 5.803124 6.868276 8.444912 6.372312 4.036975 47 H 5.371099 6.958222 8.858587 7.544103 5.157626 48 H 6.700429 8.105734 9.917366 8.081581 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772391 0.000000 46 H 3.490519 6.393200 6.056327 4.762127 4.404014 47 H 4.891511 6.870247 5.982051 4.903853 4.822664 48 H 3.550619 5.129053 4.541984 4.412032 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595279864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000035 -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 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2069 699. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000247 0.000000641 0.000000267 2 9 0.000000240 0.000001085 0.000000700 3 9 -0.000000416 0.000000517 0.000000024 4 8 -0.000000095 -0.000000001 -0.000000219 5 7 0.000000592 -0.000000163 0.000000248 6 7 0.000000771 -0.000000578 0.000000473 7 7 0.000000756 -0.000000518 0.000000480 8 7 -0.000000115 -0.000000142 0.000000250 9 7 -0.000000388 -0.000002080 -0.000001066 10 6 0.000000808 -0.000000705 0.000000240 11 6 0.000000974 0.000000175 0.000000624 12 6 0.000000446 0.000000077 0.000000369 13 6 0.000000156 0.000000314 0.000000320 14 6 -0.000000058 0.000000643 0.000000017 15 6 -0.000000547 0.000000741 -0.000000093 16 6 -0.000000068 0.000000334 0.000000114 17 6 0.000000146 0.000000133 -0.000000048 18 6 -0.000000165 -0.000000083 -0.000000280 19 6 -0.000000547 -0.000001632 -0.000001083 20 6 -0.000000265 -0.000000476 -0.000000426 21 6 -0.000000095 -0.000000704 -0.000000456 22 6 -0.000000026 -0.000001137 -0.000000553 23 6 -0.000000300 -0.000001335 -0.000000708 24 6 -0.000000523 -0.000001135 -0.000000749 25 6 -0.000000394 -0.000000772 -0.000000496 26 6 -0.000000030 0.000000536 0.000000360 27 6 0.000000065 0.000000363 -0.000000123 28 6 -0.000000204 0.000000680 0.000000016 29 6 -0.000000035 0.000000962 0.000000460 30 6 0.000000279 0.000001092 0.000000391 31 6 0.000000011 0.000001046 0.000000324 32 1 0.000000883 -0.000001038 0.000000247 33 1 0.000000825 0.000000217 0.000000712 34 1 -0.000000244 -0.000000111 -0.000000095 35 1 -0.000000071 0.000000945 0.000000302 36 1 0.000000008 0.000000147 0.000000005 37 1 0.000000049 -0.000000526 -0.000000176 38 1 -0.000000054 -0.000001228 -0.000000539 39 1 -0.000000616 -0.000001307 -0.000000915 40 1 -0.000000501 -0.000000621 -0.000000565 41 1 -0.000000249 0.000000137 -0.000000096 42 1 -0.000000055 0.000001120 0.000000463 43 1 0.000000252 0.000001383 0.000000759 44 1 0.000000548 0.000000466 0.000000525 45 1 0.000000444 -0.000000002 0.000000412 46 1 -0.000000668 0.000000545 -0.000000271 47 1 -0.000000705 0.000000984 -0.000000096 48 1 -0.000000570 0.000001013 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000067 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= -1.41D-11 DEPred=-1.81D-11 R= 7.80D-01 Trust test= 7.80D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-7.18299335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -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 0.000243 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.780425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976631 6.695421 2 9 0 -1.994691 10.815151 2.800199 3 9 0 2.387085 9.360057 -0.035983 4 8 0 1.081036 8.426379 4.479691 5 7 0 1.111793 11.204135 5.090492 6 7 0 2.122533 10.931645 5.940623 7 7 0 2.691083 12.623276 4.552747 8 7 0 -0.489726 7.380857 6.490456 9 7 0 3.765531 4.212343 11.970360 10 6 0 3.042666 11.807436 5.578793 11 6 0 1.467777 12.209667 4.272005 12 6 0 -0.110353 10.433930 5.116218 13 6 0 -0.055246 9.193680 4.184282 14 6 0 -1.352900 8.342858 4.379057 15 6 0 -1.366152 7.118958 3.456165 16 6 0 -1.476037 7.894204 5.808493 17 6 0 -2.183961 7.277359 8.050533 18 6 0 -0.864694 7.031784 7.769191 19 6 0 2.980422 4.692411 11.260082 20 6 0 0.122873 6.437167 8.679378 21 6 0 -0.115365 6.360316 10.059258 22 6 0 0.815484 5.786667 10.908690 23 6 0 2.015172 5.282110 10.387266 24 6 0 2.268666 5.360096 9.011568 25 6 0 1.328032 5.933108 8.170859 26 6 0 0.069025 9.646631 2.734900 27 6 0 1.185428 9.289390 1.978352 28 6 0 1.299996 9.719858 0.665846 29 6 0 0.336214 10.505675 0.054440 30 6 0 -0.782278 10.869044 0.796883 31 6 0 -0.894949 10.438595 2.108466 32 1 0 4.000099 11.862403 6.079604 33 1 0 0.813032 12.606196 3.508469 34 1 0 0.897913 7.979761 5.329480 35 1 0 -2.211505 8.977330 4.142487 36 1 0 -2.733955 7.070011 8.957329 37 1 0 -1.029234 6.767027 10.479621 38 1 0 0.623779 5.734184 11.974940 39 1 0 3.197032 4.969426 8.608813 40 1 0 1.518867 5.987183 7.104923 41 1 0 1.958334 8.675361 2.423478 42 1 0 0.459796 10.823375 -0.974719 43 1 0 -1.569052 11.481932 0.371089 44 1 0 -0.941558 11.084398 4.839247 45 1 0 -0.251312 10.109633 6.148738 46 1 0 -0.485278 6.498875 3.638158 47 1 0 -2.260626 6.517191 3.635750 48 1 0 -1.365672 7.427305 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916346 0.000000 3 F 8.710051 5.418596 0.000000 4 O 4.634434 4.241110 4.792581 0.000000 5 N 5.441381 3.879045 5.595332 2.844284 0.000000 6 N 5.931238 5.179514 6.185442 3.081460 1.348543 7 N 7.626783 5.319512 5.638923 4.495724 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375182 9 N 9.342803 12.683417 13.135880 9.004151 10.161696 10 C 7.211643 5.837823 6.159964 4.060488 2.081029 11 C 6.590637 4.012427 5.246348 3.808671 1.344522 12 C 4.083904 3.009984 5.825425 2.419677 1.444825 13 C 4.031216 2.882065 4.878862 1.402553 2.495020 14 C 2.845501 3.002819 5.874927 2.437447 3.842884 15 C 3.712554 3.806205 5.595035 2.957310 5.049743 16 C 1.734623 4.225017 7.157537 2.930452 4.262398 17 C 1.713046 6.333862 9.519655 4.973064 5.919747 18 C 2.540638 6.346782 8.770158 4.068362 5.337644 19 C 8.183163 11.567598 12.236833 7.970188 9.162869 20 C 3.979675 7.629912 9.467178 4.744725 6.048310 21 C 4.695249 8.721889 10.824721 6.068901 7.046782 22 C 6.069246 9.946374 11.620022 6.954899 7.955387 23 C 6.759227 10.210638 11.198754 6.757106 7.996392 24 C 6.292589 9.301341 9.893022 5.599149 7.132039 25 C 4.977812 7.982407 8.956441 4.461180 6.108940 26 C 5.260876 2.372472 3.623992 2.357430 3.010315 27 C 6.418401 3.621676 2.346598 2.648090 3.654734 28 C 7.588177 4.075548 1.343050 4.033168 4.670759 29 C 7.835389 3.614981 2.350891 4.945814 5.143072 30 C 6.922487 2.342247 3.607710 4.796000 4.704771 31 C 5.602179 1.352672 4.066159 3.684594 3.674989 32 H 7.998993 6.912939 6.801761 4.784027 3.123134 33 H 6.771940 3.404819 5.057490 4.299531 2.134907 34 H 4.096820 4.775338 5.736814 0.977314 3.240285 35 H 2.843563 2.286117 6.225201 3.355306 4.111165 36 H 2.447720 7.244504 10.599483 6.036815 6.843478 37 H 4.419107 8.734582 11.356627 6.573116 7.301687 38 H 6.765910 10.809648 12.669589 7.977203 8.806483 39 H 7.118192 9.739943 9.729654 5.785985 7.456434 40 H 4.921997 7.361047 7.944975 3.610155 5.607159 41 H 6.555294 4.510767 2.588742 2.249367 3.771510 42 H 8.869088 4.502731 2.595566 5.990168 6.112026 43 H 7.364207 2.554670 4.507669 5.765412 5.434782 44 H 4.146786 2.310692 6.149885 3.359350 2.072127 45 H 3.494263 3.840552 6.765632 2.719230 2.043496 46 H 4.204414 4.648736 5.471393 2.622363 5.176812 47 H 3.462221 4.386494 6.569987 3.940043 5.954572 48 H 4.608844 3.468014 4.877594 3.358147 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442331 6.430802 0.000000 9 N 9.176393 11.265843 7.627322 0.000000 10 C 1.320824 1.357194 5.736159 9.952894 0.000000 11 C 2.201439 1.321502 5.663104 11.335852 2.085608 12 C 2.431695 3.599830 3.369527 10.035431 3.470162 13 C 3.293627 4.409106 2.965391 10.001754 4.286426 14 C 4.606402 5.891176 2.475585 10.044271 5.723956 15 C 5.734111 6.925400 3.169169 10.357321 6.776803 16 C 4.710967 6.426968 1.304380 8.888123 5.982042 17 C 6.029214 8.036130 2.305425 7.756019 7.344980 18 C 5.241765 7.365721 1.377540 6.858429 6.547683 19 C 8.243826 10.390895 6.482206 1.162479 9.105191 20 C 5.630253 7.867193 2.461139 5.389746 6.854094 21 C 6.547396 8.799005 3.730683 4.829850 7.727797 22 C 7.270547 9.521297 4.875018 3.508335 8.343728 23 C 7.190369 9.401659 5.085703 2.591206 8.170498 24 C 6.363507 8.533071 4.248318 3.508902 7.345149 25 C 5.530873 7.727030 2.867747 4.831008 6.645788 26 C 4.018061 4.363504 4.421554 11.335315 4.647510 27 C 4.390302 4.473175 5.177617 11.501024 4.770017 28 C 5.474328 5.047074 6.526876 12.814196 5.615330 29 C 6.165998 5.501309 7.202012 13.905229 6.287920 30 C 5.907614 5.408149 6.683547 13.778273 6.194953 31 C 4.902420 4.858700 5.358713 12.559588 5.424178 32 H 2.100209 2.150289 6.357010 9.658128 1.081901 33 H 3.230214 2.148926 6.155777 12.279153 3.145715 34 H 3.253737 5.037956 1.905805 8.155855 4.394681 35 H 5.082964 6.123447 3.320573 10.941008 6.138305 36 H 6.899146 8.925813 3.349426 7.712842 8.199211 37 H 6.919551 9.124924 4.072013 5.633693 8.124297 38 H 8.103878 10.335487 5.833609 3.490935 9.145824 39 H 6.619807 8.676928 4.888212 3.492329 7.480858 40 H 5.115438 7.205930 2.520782 5.645355 6.206962 41 H 4.181876 4.544968 4.920269 10.692401 4.576208 42 H 7.113253 6.226650 8.275347 14.906666 7.112532 43 H 6.704500 6.077637 7.445160 14.691758 6.963768 44 H 3.259603 3.955541 4.080056 10.965154 4.116279 45 H 2.520745 4.186082 2.760404 9.208927 3.749355 46 H 5.634844 6.959456 2.985551 9.629288 6.662828 47 H 6.634149 7.914833 3.468624 10.540048 7.738670 48 H 6.076893 6.932248 4.175800 11.318449 6.976677 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379863 1.552341 0.000000 14 C 4.787473 2.541636 1.563887 0.000000 15 C 5.883202 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965560 2.518997 1.503243 2.479219 17 C 7.206950 4.782676 4.811612 3.912248 4.669274 18 C 6.669423 4.379714 4.263869 3.667461 4.342954 19 C 10.374510 8.959074 8.918725 8.913583 9.256455 20 C 7.386167 5.359535 5.275982 4.929739 5.473937 21 C 8.379352 6.405310 6.522799 6.142202 6.763197 22 C 9.258833 7.483779 7.588384 7.339762 7.878747 23 C 9.256733 7.670922 7.619976 7.537285 7.927642 24 C 8.367885 6.824755 6.587840 6.593388 6.867896 25 C 7.390249 5.626471 5.332691 5.231831 5.558165 26 C 3.299751 2.514497 1.523586 2.534748 2.994844 27 C 3.724055 3.582628 2.532698 3.619726 3.661321 28 C 4.385395 4.722796 3.806959 4.766752 4.653913 29 C 4.687417 5.081946 4.350881 5.121835 5.093097 30 C 4.351608 4.392888 3.848361 4.420316 4.634202 31 C 3.660611 3.108406 2.562016 3.123687 3.613630 32 H 3.130600 4.456956 5.211540 6.628247 7.627539 33 H 1.081162 2.855912 3.585512 4.860580 5.904351 34 H 4.397170 2.661771 1.921872 2.470082 3.062071 35 H 4.899172 2.735813 2.167488 1.093491 2.153882 36 H 8.125446 5.740503 5.870897 4.948538 5.668870 37 H 8.625073 6.561753 6.816788 6.309111 7.040334 38 H 10.098486 8.346773 8.551231 8.271027 8.857028 39 H 8.615064 7.279961 6.928068 7.069142 7.210611 40 H 6.837203 5.136425 4.614066 4.607233 4.787241 41 H 4.018584 3.823988 2.724626 3.859938 3.813271 42 H 5.519597 6.129948 5.434746 6.172662 6.057188 43 H 4.996906 5.073693 4.697673 5.095519 5.347374 44 H 2.718986 1.091202 2.188456 2.810164 4.221127 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068718 4.220177 2.783012 2.168403 1.092503 47 H 6.834479 4.707049 3.511151 2.170146 1.092913 48 H 5.862984 4.236863 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735071 6.607118 5.695955 0.000000 20 C 3.594642 2.534334 1.468774 4.227268 0.000000 21 C 4.719453 3.025728 2.501353 3.715882 1.402402 22 C 5.975348 4.403169 3.772237 2.451087 2.423364 23 C 6.322716 5.203273 4.267236 1.428727 2.798541 24 C 5.541136 4.942204 3.762444 2.451167 2.423812 25 C 4.158061 3.762391 2.485251 3.716587 1.401812 26 C 3.860724 6.240621 5.749203 10.281015 6.755766 27 C 4.868256 7.229968 6.544738 10.512123 7.359888 28 C 6.122597 8.522755 7.897413 11.846388 8.739472 29 C 6.573672 8.983920 8.545612 12.897763 9.538754 30 C 5.869174 8.214642 7.958921 12.719561 9.088154 31 C 4.527890 6.852965 6.606897 11.479948 7.760430 32 H 6.768173 7.946684 7.060863 8.904262 7.157157 33 H 5.721260 7.616352 7.214054 11.287740 8.079080 34 H 2.423306 4.170785 3.155572 7.093347 3.768568 35 H 2.118880 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215236 6.603768 2.939253 37 H 4.825930 2.737572 2.728296 4.581539 2.162645 38 H 6.862943 5.066139 4.646251 2.673963 3.406732 39 H 6.183340 5.881609 4.632052 2.674488 3.407301 40 H 3.779803 4.033568 2.685853 4.591070 2.151789 41 H 4.885021 7.125782 6.264780 9.746493 6.893092 42 H 7.638027 10.050814 9.622183 13.915195 10.609144 43 H 6.515044 8.776696 8.662092 13.614899 9.866099 44 H 3.376751 5.133173 5.001416 9.872515 6.121795 45 H 2.554182 3.920935 3.532033 8.118881 4.475618 46 H 2.763856 4.791724 4.182509 8.565519 5.078145 47 H 2.689341 4.480406 4.393036 9.430209 5.579037 48 H 3.434343 5.703703 5.399227 10.233798 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029949 9.070136 9.021931 7.912608 6.702612 27 C 8.693249 9.599836 9.351823 8.128892 7.045006 28 C 10.076009 10.982741 10.710326 9.465565 8.406276 29 C 10.839018 11.845399 11.699223 10.509115 9.368475 30 C 10.323031 11.429437 11.446178 10.350739 9.120986 31 C 8.969682 10.099998 10.178245 9.135230 7.873606 32 H 7.940255 8.389064 8.111482 7.339910 6.831532 33 H 9.098668 10.063262 10.119546 9.214604 8.156789 34 H 5.100994 5.995335 5.840102 4.722222 3.528063 35 H 6.800789 8.069974 8.397423 7.540840 6.166311 36 H 2.928297 4.248917 5.272144 5.287057 4.290783 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244076 9.036010 8.656749 7.381749 6.399189 42 H 11.916306 12.911636 12.736543 11.525856 10.407216 43 H 11.054626 12.213233 12.312930 11.263340 10.000947 44 H 7.088586 8.245682 8.555075 7.776981 6.541136 45 H 5.419227 6.517916 6.812271 6.091321 4.901699 46 H 6.433238 7.420233 7.299536 6.144473 4.914627 47 H 6.774083 7.930433 8.086460 7.124098 5.812644 48 H 7.825991 8.928260 8.927678 7.816085 6.534617 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444365 2.786224 2.381945 1.390786 0.000000 31 C 1.396020 2.380246 2.723145 2.395680 1.385002 32 H 5.616941 5.600270 6.417931 7.181042 7.194792 33 H 3.148171 3.671667 4.080268 4.070610 3.593802 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100528 36 H 7.294813 8.306222 9.593912 10.024528 9.210568 37 H 8.335406 9.139946 10.509743 11.159137 10.518694 38 H 10.049544 10.624816 12.009932 12.843214 12.381144 39 H 8.134097 8.165271 9.447544 10.583555 10.567244 40 H 5.881386 6.107166 7.445971 8.457231 8.301759 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148287 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051229 45 H 3.459953 4.486551 5.711443 6.135349 5.431480 46 H 3.321370 3.651464 4.732502 5.438045 5.221056 47 H 4.004023 4.723066 5.635196 5.956288 5.402157 48 H 2.662845 3.187463 3.923784 4.232163 3.844613 31 32 33 34 35 31 C 0.000000 32 H 6.462093 0.000000 33 H 3.094463 4.161893 0.000000 34 H 4.431156 5.026047 4.972643 0.000000 35 H 2.829463 7.117590 4.766389 3.474561 0.000000 36 H 7.850875 8.751903 8.539352 5.213387 5.205144 37 H 9.141919 8.403404 9.278297 5.631037 6.814871 38 H 11.035639 9.149294 10.906030 7.019965 8.938912 39 H 9.429244 7.386133 9.487740 5.010199 8.078591 40 H 7.113801 6.459566 7.565977 2.740100 5.624294 41 H 3.368894 5.262442 4.235609 3.170677 4.520369 42 H 3.389605 7.960954 4.837583 6.929719 6.060490 43 H 2.135753 7.984192 4.096516 6.552614 4.572660 44 H 2.806492 5.154003 2.676831 3.641806 2.556946 45 H 4.104422 4.599073 3.786380 2.555045 3.024815 46 H 4.246079 7.405855 6.245142 2.639471 3.062180 47 H 4.424374 8.587222 6.821991 3.870943 2.512267 48 H 3.062526 7.870422 5.725302 3.736989 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305481 0.000000 38 H 4.707949 2.456664 0.000000 39 H 6.301629 4.959095 4.305496 0.000000 40 H 4.763446 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801633 10.082757 7.316194 5.416212 42 H 11.087533 12.242266 13.914756 11.558775 9.475811 43 H 9.723454 11.167101 13.133715 11.532059 9.223449 44 H 6.023835 7.103604 9.055009 8.290382 6.096604 45 H 4.826075 5.525823 7.338594 6.660689 4.587201 46 H 5.803131 6.868290 8.444921 6.372286 4.036940 47 H 5.371113 6.958255 8.858611 7.544068 5.157580 48 H 6.700437 8.105741 9.917371 8.081565 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986162 4.529483 0.000000 45 H 4.562590 7.194355 6.082834 1.772392 0.000000 46 H 3.490527 6.393208 6.056332 4.762124 4.404012 47 H 4.891516 6.870251 5.982052 4.903848 4.822664 48 H 3.550621 5.129058 4.541988 4.412030 4.736149 46 47 48 46 H 0.000000 47 H 1.775445 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593118541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000038 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3139 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1396 612. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000248 0.000000552 0.000000199 2 9 0.000000405 0.000001046 0.000000581 3 9 -0.000000230 0.000000447 -0.000000119 4 8 -0.000000133 -0.000000005 0.000000055 5 7 0.000000598 -0.000000114 0.000000612 6 7 0.000000538 -0.000000488 0.000000035 7 7 0.000001173 -0.000000352 0.000000600 8 7 -0.000000224 0.000000174 -0.000000529 9 7 -0.000000465 -0.000002030 -0.000001130 10 6 0.000000863 -0.000000644 0.000000387 11 6 0.000000681 -0.000000336 0.000000477 12 6 0.000000459 0.000000288 0.000000404 13 6 -0.000000085 0.000000356 -0.000000004 14 6 -0.000000253 0.000000588 0.000000228 15 6 -0.000000556 0.000000845 -0.000000084 16 6 -0.000000230 0.000000452 0.000000018 17 6 -0.000000305 0.000000184 0.000000099 18 6 -0.000000145 -0.000000116 -0.000000087 19 6 -0.000000422 -0.000001690 -0.000000985 20 6 -0.000000158 -0.000000587 -0.000000304 21 6 -0.000000099 -0.000000751 -0.000000168 22 6 -0.000000207 -0.000001122 -0.000000555 23 6 -0.000000264 -0.000001359 -0.000000714 24 6 -0.000000371 -0.000001139 -0.000000671 25 6 -0.000000335 -0.000000725 -0.000000666 26 6 0.000000057 0.000000588 0.000000089 27 6 -0.000000360 0.000000472 0.000000241 28 6 -0.000000133 0.000000585 0.000000215 29 6 -0.000000022 0.000000993 0.000000272 30 6 -0.000000011 0.000001157 0.000000692 31 6 0.000000289 0.000000795 0.000000603 32 1 0.000000906 -0.000001031 0.000000256 33 1 0.000000822 0.000000260 0.000000666 34 1 -0.000000038 -0.000000147 -0.000000208 35 1 0.000000048 0.000000804 0.000000367 36 1 -0.000000067 0.000000126 0.000000067 37 1 0.000000040 -0.000000614 -0.000000201 38 1 -0.000000097 -0.000001273 -0.000000552 39 1 -0.000000572 -0.000001257 -0.000000952 40 1 -0.000000452 -0.000000563 -0.000000593 41 1 -0.000000272 0.000000150 -0.000000157 42 1 -0.000000047 0.000001158 0.000000342 43 1 0.000000239 0.000001422 0.000000685 44 1 0.000000617 0.000000397 0.000000668 45 1 0.000000493 0.000000045 0.000000268 46 1 -0.000000700 0.000000527 -0.000000303 47 1 -0.000000651 0.000000982 -0.000000128 48 1 -0.000000574 0.000000948 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000074 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= 1.36D-12 DEPred=-2.78D-11 R=-4.91D-02 Trust test=-4.91D-02 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-9.02911455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971158D-03 Quartic linear search produced a step of -0.50052. 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 3.27796 -0.00000 -0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 -0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 -0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 -0.00000 0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 -0.00000 0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 -0.00000 0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 -0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 -0.00000 0.00000 2.04450 R17 2.04310 0.00000 -0.00000 0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 -0.00000 0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 -0.00000 0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 -0.00000 0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 -0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 -0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 0.00000 2.64947 R38 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 -0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 -0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 0.00000 1.95976 A9 2.01000 -0.00000 -0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 -0.00000 0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 -0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 -0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 -0.00000 -0.00000 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3.13779 D100 0.00485 -0.00000 0.00000 -0.00000 0.00000 0.00485 D101 -3.12675 -0.00000 -0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 -0.00000 0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 0.00000 -0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000020 0.000004 NO Predicted change in Energy=-2.447662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976628 6.695422 2 9 0 -1.994690 10.815158 2.800200 3 9 0 2.387076 9.360046 -0.035987 4 8 0 1.081033 8.426380 4.479690 5 7 0 1.111800 11.204132 5.090491 6 7 0 2.122533 10.931642 5.940630 7 7 0 2.691103 12.623257 4.552742 8 7 0 -0.489727 7.380863 6.490458 9 7 0 3.765538 4.212356 11.970361 10 6 0 3.042674 11.807424 5.578798 11 6 0 1.467795 12.209654 4.271997 12 6 0 -0.110351 10.433934 5.116217 13 6 0 -0.055249 9.193683 4.184282 14 6 0 -1.352904 8.342863 4.379059 15 6 0 -1.366160 7.118963 3.456167 16 6 0 -1.476039 7.894208 5.808495 17 6 0 -2.183965 7.277354 8.050533 18 6 0 -0.864696 7.031785 7.769192 19 6 0 2.980426 4.692421 11.260083 20 6 0 0.122872 6.437169 8.679379 21 6 0 -0.115380 6.360285 10.059254 22 6 0 0.815471 5.786639 10.908686 23 6 0 2.015175 5.282117 10.387267 24 6 0 2.268683 5.360134 9.011573 25 6 0 1.328047 5.933143 8.170864 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185423 9.289386 1.978350 28 6 0 1.299989 9.719851 0.665843 29 6 0 0.336210 10.505671 0.054438 30 6 0 -0.782281 10.869044 0.796883 31 6 0 -0.894950 10.438598 2.108466 32 1 0 4.000104 11.862389 6.079614 33 1 0 0.813058 12.606180 3.508454 34 1 0 0.897911 7.979763 5.329480 35 1 0 -2.211507 8.977338 4.142492 36 1 0 -2.733959 7.070003 8.957328 37 1 0 -1.029263 6.766968 10.479615 38 1 0 0.623754 5.734131 11.974933 39 1 0 3.197062 4.969491 8.608821 40 1 0 1.518894 5.987242 7.104931 41 1 0 1.958327 8.675354 2.423476 42 1 0 0.459791 10.823369 -0.974722 43 1 0 -1.569052 11.481934 0.371089 44 1 0 -0.941552 11.084405 4.839246 45 1 0 -0.251311 10.109638 6.148737 46 1 0 -0.485287 6.498879 3.638158 47 1 0 -2.260635 6.517198 3.635755 48 1 0 -1.365683 7.427311 2.407828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441390 3.879048 5.595334 2.844281 0.000000 6 N 5.931241 5.179516 6.185455 3.081462 1.348543 7 N 7.626792 5.319519 5.638920 4.495714 2.190271 8 N 2.553702 5.260921 7.401868 2.757459 4.375178 9 N 9.342804 12.683416 13.135877 9.004149 10.161686 10 C 7.211648 5.837828 6.159974 4.060485 2.081029 11 C 6.590648 4.012432 5.246340 3.808659 1.344522 12 C 4.083913 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712548 3.806205 5.595031 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333867 9.519654 4.973066 5.919754 18 C 2.540638 6.346784 8.770156 4.068363 5.337645 19 C 8.183164 11.567597 12.236829 7.970186 9.162860 20 C 3.979676 7.629914 9.467177 4.744725 6.048308 21 C 4.695248 8.721901 10.824729 6.068911 7.046803 22 C 6.069246 9.946383 11.620028 6.954907 7.955402 23 C 6.759228 10.210638 11.198752 6.757105 7.996385 24 C 6.292590 9.301332 9.893010 5.599137 7.132010 25 C 4.977814 7.982398 8.956429 4.461167 6.108910 26 C 5.260879 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922490 2.342247 3.607710 4.796000 4.704774 31 C 5.602183 1.352672 4.066159 3.684594 3.674991 32 H 7.998995 6.912944 6.801776 4.784025 3.123134 33 H 6.771956 3.404825 5.057469 4.299517 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240280 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244509 10.599482 6.036817 6.843487 37 H 4.419106 8.734603 11.356642 6.573134 7.301728 38 H 6.765909 10.809662 12.669600 7.977216 8.806511 39 H 7.118194 9.739927 9.729633 5.785964 7.456387 40 H 4.922000 7.361029 7.944952 3.610125 5.607106 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112030 43 H 7.364211 2.554670 4.507669 5.765411 5.434786 44 H 4.146800 2.310692 6.149884 3.359350 2.072128 45 H 3.494271 3.840550 6.765633 2.719231 2.043495 46 H 4.204409 4.648734 5.471388 2.622364 5.176810 47 H 3.462212 4.386495 6.569984 3.940044 5.954572 48 H 4.608839 3.468012 4.877591 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442325 6.430795 0.000000 9 N 9.176379 11.265821 7.627322 0.000000 10 C 1.320824 1.357194 5.736151 9.952872 0.000000 11 C 2.201438 1.321502 5.663099 11.335837 2.085608 12 C 2.431695 3.599831 3.369526 10.035429 3.470162 13 C 3.293630 4.409103 2.965390 10.001752 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723955 15 C 5.734113 6.925396 3.169171 10.357325 6.776802 16 C 4.710965 6.426966 1.304381 8.888124 5.982039 17 C 6.029215 8.036137 2.305425 7.756020 7.344982 18 C 5.241762 7.365719 1.377540 6.858430 6.547679 19 C 8.243813 10.390875 6.482207 1.162479 9.105171 20 C 5.630247 7.867187 2.461140 5.389747 6.854086 21 C 6.547414 8.799025 3.730686 4.829850 7.727815 22 C 7.270560 9.521311 4.875021 3.508335 8.343740 23 C 7.190357 9.401643 5.085704 2.591206 8.170481 24 C 6.363470 8.533028 4.248317 3.508902 7.345104 25 C 5.530836 7.726988 2.867745 4.831009 6.645745 26 C 4.018068 4.363504 4.421553 11.335313 4.647515 27 C 4.390312 4.473172 5.177616 11.501022 4.770024 28 C 5.474339 5.047073 6.526875 12.814193 5.615340 29 C 6.166009 5.501313 7.202011 13.905227 6.287931 30 C 5.907622 5.408155 6.683547 13.778271 6.194962 31 C 4.902426 4.858703 5.358713 12.559586 5.424184 32 H 2.100209 2.150289 6.357001 9.658102 1.081901 33 H 3.230214 2.148926 6.155773 12.279140 3.145715 34 H 3.253735 5.037945 1.905805 8.155853 4.394674 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899148 8.925822 3.349426 7.712845 8.199214 37 H 6.919589 9.124969 4.072019 5.633692 8.124339 38 H 8.103905 10.335517 5.833612 3.490935 9.145852 39 H 6.619751 8.676861 4.888209 3.492330 7.480789 40 H 5.115376 7.205861 2.520777 5.645355 6.206892 41 H 4.181886 4.544961 4.920267 10.692398 4.576213 42 H 7.113264 6.226654 8.275346 14.906664 7.112544 43 H 6.704507 6.077645 7.445160 14.691757 6.963778 44 H 3.259602 3.955544 4.080058 10.965152 4.116279 45 H 2.520741 4.186082 2.760404 9.208926 3.749353 46 H 5.634846 6.959449 2.985554 9.629294 6.662826 47 H 6.634149 7.914830 3.468626 10.540053 7.738669 48 H 6.076897 6.932245 4.175802 11.318454 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379858 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883197 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206959 4.782685 4.811615 3.912248 4.669270 18 C 6.669424 4.379718 4.263870 3.667461 4.342953 19 C 10.374497 8.959072 8.918725 8.913583 9.256458 20 C 7.386164 5.359538 5.275983 4.929739 5.473938 21 C 8.379373 6.405330 6.522811 6.142206 6.763194 22 C 9.258849 7.483795 7.588393 7.339765 7.878746 23 C 9.256723 7.670922 7.619975 7.537286 7.927646 24 C 8.367851 6.824738 6.587829 6.593387 6.867903 25 C 7.390215 5.626453 5.332679 5.231829 5.558173 26 C 3.299746 2.514497 1.523586 2.534748 2.994842 27 C 3.724046 3.582629 2.532698 3.619725 3.661318 28 C 4.385388 4.722796 3.806959 4.766751 4.653910 29 C 4.687415 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420316 4.634201 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628246 7.627539 33 H 1.081162 2.855913 3.585504 4.860578 5.904344 34 H 4.397160 2.661771 1.921872 2.470082 3.062073 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125458 5.740512 5.870901 4.948538 5.668865 37 H 8.625117 6.561789 6.816808 6.309118 7.040328 38 H 10.098516 8.346798 8.551245 8.271031 8.857025 39 H 8.615008 7.279931 6.928050 7.069138 7.210622 40 H 6.837144 5.136389 4.614042 4.607228 4.787255 41 H 4.018573 3.823988 2.724626 3.859936 3.813269 42 H 5.519595 6.129948 5.434746 6.172661 6.057186 43 H 4.996909 5.073692 4.697673 5.095519 5.347372 44 H 2.718990 1.091202 2.188457 2.810166 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068709 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707050 3.511151 2.170146 1.092913 48 H 5.862980 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716587 1.401812 26 C 3.860724 6.240623 5.749204 10.281013 6.755767 27 C 4.868255 7.229968 6.544738 10.512121 7.359887 28 C 6.122596 8.522756 7.897413 11.846385 8.739471 29 C 6.573672 8.983921 8.545612 12.897761 9.538754 30 C 5.869174 8.214645 7.958922 12.719560 9.088155 31 C 4.527891 6.852968 6.606898 11.479947 7.760431 32 H 6.768169 7.946683 7.060856 8.904238 7.157145 33 H 5.721262 7.616364 7.214058 11.287729 8.079079 34 H 2.423306 4.170787 3.155573 7.093345 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825934 2.737567 2.728297 4.581538 2.162645 38 H 6.862945 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881612 4.632052 2.674488 3.407301 40 H 3.779801 4.033573 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050815 9.622183 13.915193 10.609144 43 H 6.515045 8.776700 8.662094 13.614898 9.866101 44 H 3.376756 5.133185 5.001423 9.872514 6.121799 45 H 2.554183 3.920945 3.532038 8.118881 4.475622 46 H 2.763856 4.791720 4.182509 8.565524 5.078146 47 H 2.689340 4.480400 4.393034 9.430213 5.579037 48 H 3.434342 5.703699 5.399227 10.233802 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029959 9.070144 9.021930 7.912597 6.702600 27 C 8.693257 9.599843 9.351822 8.128880 7.044994 28 C 10.076017 10.982747 10.710324 9.465554 8.406265 29 C 10.839027 11.845406 11.699222 10.509104 9.368465 30 C 10.323041 11.429445 11.446177 10.350730 9.120976 31 C 8.969693 10.100006 10.178244 9.135220 7.873596 32 H 7.940270 8.389074 8.111461 7.339858 6.831484 33 H 9.098691 10.063279 10.119538 9.214573 8.156758 34 H 5.101003 5.995342 5.840101 4.722212 3.528050 35 H 6.800793 8.069977 8.397423 7.540837 6.166308 36 H 2.928293 4.248915 5.272147 5.287063 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244084 9.036016 8.656746 7.381736 6.399176 42 H 11.916315 12.911644 12.736541 11.525845 10.407205 43 H 11.054637 12.213242 12.312929 11.263330 10.000938 44 H 7.088608 8.245700 8.555076 7.776967 6.541121 45 H 5.419250 6.517933 6.812272 6.091304 4.901681 46 H 6.433235 7.420231 7.299540 6.144484 4.914638 47 H 6.774075 7.930427 8.086463 7.124110 5.812657 48 H 7.825990 8.928260 8.927681 7.816091 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616948 5.600281 6.417944 7.181056 7.194803 33 H 3.148159 3.671648 4.080250 4.070596 3.593796 34 H 3.193330 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294815 8.306223 9.593912 10.024530 9.210571 37 H 8.335425 9.139963 10.509760 11.159155 10.518713 38 H 10.049558 10.624828 12.009945 12.843227 12.381158 39 H 8.134079 8.165251 9.447524 10.583536 10.567227 40 H 5.881364 6.107142 7.445948 8.457210 8.301739 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651460 4.732497 5.438041 5.221053 47 H 4.004022 4.723063 5.635194 5.956286 5.402156 48 H 2.662844 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462101 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026041 4.972632 0.000000 35 H 2.829464 7.117590 4.766393 3.474561 0.000000 36 H 7.850878 8.751903 8.539368 5.213389 5.205144 37 H 9.141939 8.403443 9.278342 5.631054 6.814878 38 H 11.035653 9.149321 10.906061 7.019977 8.938917 39 H 9.429226 7.386055 9.487689 5.010181 8.078586 40 H 7.113781 6.459492 7.565923 2.740071 5.624288 41 H 3.368894 5.262451 4.235589 3.170677 4.520368 42 H 3.389605 7.960970 4.837570 6.929719 6.060490 43 H 2.135754 7.984204 4.096515 6.552614 4.572661 44 H 2.806492 5.154002 2.676838 3.641807 2.556949 45 H 4.104421 4.599070 3.786383 2.555046 3.024813 46 H 4.246076 7.405854 6.245130 2.639474 3.062180 47 H 4.424374 8.587222 6.821987 3.870945 2.512267 48 H 3.062524 7.870426 5.725293 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707944 2.456663 0.000000 39 H 6.301636 4.959095 4.305496 0.000000 40 H 4.763455 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801648 10.082768 7.316173 5.416186 42 H 11.087534 12.242284 13.914769 11.558756 9.475791 43 H 9.723458 11.167120 13.133729 11.532042 9.223431 44 H 6.023848 7.103642 9.055035 8.290356 6.096573 45 H 4.826086 5.525862 7.338621 6.660661 4.587165 46 H 5.803127 6.868284 8.444917 6.372300 4.036958 47 H 5.371105 6.958239 8.858600 7.544087 5.157604 48 H 6.700432 8.105737 9.917369 8.081574 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490522 6.393203 6.056330 4.762126 4.404013 47 H 4.891513 6.870249 5.982051 4.903851 4.822664 48 H 3.550619 5.129055 4.541986 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594551795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000029 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= -0.000017 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2855 2396. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 2 cycles NFock= 2 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 0.000000107 0.000000584 0.000000199 2 9 0.000000339 0.000001061 0.000000616 3 9 -0.000000282 0.000000476 -0.000000088 4 8 -0.000000139 -0.000000006 -0.000000057 5 7 0.000000601 -0.000000202 0.000000487 6 7 0.000000613 -0.000000488 0.000000227 7 7 0.000001048 -0.000000459 0.000000598 8 7 -0.000000279 0.000000141 -0.000000429 9 7 -0.000000521 -0.000002004 -0.000001183 10 6 0.000000821 -0.000000634 0.000000268 11 6 0.000000810 -0.000000088 0.000000552 12 6 0.000000466 0.000000175 0.000000405 13 6 -0.000000013 0.000000341 0.000000067 14 6 -0.000000189 0.000000608 0.000000236 15 6 -0.000000542 0.000000810 -0.000000085 16 6 -0.000000076 0.000000368 0.000000078 17 6 -0.000000220 0.000000209 0.000000053 18 6 -0.000000174 -0.000000144 -0.000000094 19 6 -0.000000265 -0.000001792 -0.000000842 20 6 -0.000000159 -0.000000563 -0.000000275 21 6 -0.000000106 -0.000000750 -0.000000250 22 6 -0.000000188 -0.000001100 -0.000000580 23 6 -0.000000376 -0.000001297 -0.000000759 24 6 -0.000000432 -0.000001129 -0.000000753 25 6 -0.000000317 -0.000000741 -0.000000635 26 6 0.000000046 0.000000586 0.000000144 27 6 -0.000000268 0.000000456 0.000000152 28 6 -0.000000134 0.000000580 0.000000202 29 6 -0.000000030 0.000001005 0.000000291 30 6 0.000000046 0.000001144 0.000000616 31 6 0.000000258 0.000000835 0.000000549 32 1 0.000000880 -0.000001034 0.000000248 33 1 0.000000810 0.000000247 0.000000662 34 1 -0.000000120 -0.000000114 -0.000000165 35 1 0.000000022 0.000000846 0.000000339 36 1 -0.000000021 0.000000127 0.000000064 37 1 0.000000041 -0.000000582 -0.000000203 38 1 -0.000000072 -0.000001271 -0.000000535 39 1 -0.000000568 -0.000001281 -0.000000933 40 1 -0.000000478 -0.000000577 -0.000000591 41 1 -0.000000258 0.000000156 -0.000000152 42 1 -0.000000045 0.000001145 0.000000374 43 1 0.000000240 0.000001410 0.000000702 44 1 0.000000599 0.000000430 0.000000604 45 1 0.000000473 0.000000039 0.000000322 46 1 -0.000000702 0.000000536 -0.000000302 47 1 -0.000000670 0.000000976 -0.000000122 48 1 -0.000000573 0.000000962 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000037 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= 3.37D-11 DEPred=-2.45D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.65214590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 -0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 -0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00668 0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 0.00000 0.00000 -0.82493 D7 -2.92424 -0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 0.00000 0.00000 -0.00000 -0.00000 -0.00332 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D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.937368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976639 6.695428 2 9 0 -1.994691 10.815158 2.800197 3 9 0 2.387072 9.360035 -0.035990 4 8 0 1.081032 8.426384 4.479692 5 7 0 1.111803 11.204134 5.090488 6 7 0 2.122530 10.931648 5.940636 7 7 0 2.691116 12.623247 4.552736 8 7 0 -0.489728 7.380869 6.490462 9 7 0 3.765539 4.212348 11.970357 10 6 0 3.042677 11.807423 5.578802 11 6 0 1.467808 12.209646 4.271987 12 6 0 -0.110350 10.433941 5.116214 13 6 0 -0.055250 9.193687 4.184282 14 6 0 -1.352906 8.342868 4.379063 15 6 0 -1.366164 7.118967 3.456173 16 6 0 -1.476039 7.894216 5.808500 17 6 0 -2.183964 7.277363 8.050538 18 6 0 -0.864696 7.031790 7.769195 19 6 0 2.980427 4.692415 11.260080 20 6 0 0.122872 6.437171 8.679381 21 6 0 -0.115394 6.360253 10.059252 22 6 0 0.815457 5.786605 10.908682 23 6 0 2.015175 5.282114 10.387265 24 6 0 2.268698 5.360164 9.011576 25 6 0 1.328061 5.933176 8.170869 26 6 0 0.069020 9.646631 2.734898 27 6 0 1.185420 9.289382 1.978349 28 6 0 1.299986 9.719843 0.665840 29 6 0 0.336206 10.505662 0.054433 30 6 0 -0.782284 10.869038 0.796878 31 6 0 -0.894952 10.438596 2.108463 32 1 0 4.000104 11.862389 6.079624 33 1 0 0.813078 12.606168 3.508435 34 1 0 0.897909 7.979769 5.329482 35 1 0 -2.211509 8.977343 4.142496 36 1 0 -2.733958 7.070015 8.957333 37 1 0 -1.029289 6.766910 10.479612 38 1 0 0.623728 5.734070 11.974926 39 1 0 3.197088 4.969546 8.608826 40 1 0 1.518920 5.987299 7.104940 41 1 0 1.958324 8.675352 2.423476 42 1 0 0.459786 10.823356 -0.974728 43 1 0 -1.569055 11.481927 0.371084 44 1 0 -0.941549 11.084414 4.839239 45 1 0 -0.251313 10.109648 6.148734 46 1 0 -0.485291 6.498882 3.638163 47 1 0 -2.260639 6.517202 3.635763 48 1 0 -1.365689 7.427312 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441388 3.879051 5.595336 2.844277 0.000000 6 N 5.931235 5.179520 6.185467 3.081465 1.348543 7 N 7.626792 5.319526 5.638918 4.495705 2.190271 8 N 2.553702 5.260923 7.401867 2.757459 4.375178 9 N 9.342805 12.683421 13.135875 9.004151 10.161691 10 C 7.211643 5.837834 6.159985 4.060483 2.081029 11 C 6.590650 4.012438 5.246331 3.808649 1.344522 12 C 4.083914 3.009983 5.825426 2.419676 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437448 3.842884 15 C 3.712548 3.806203 5.595031 2.957312 5.049742 16 C 1.734623 4.225019 7.157535 2.930451 4.262397 17 C 1.713046 6.333869 9.519654 4.973066 5.919755 18 C 2.540638 6.346787 8.770156 4.068363 5.337647 19 C 8.183165 11.567601 12.236827 7.970188 9.162866 20 C 3.979676 7.629918 9.467176 4.744726 6.048312 21 C 4.695248 8.721916 10.824737 6.068923 7.046830 22 C 6.069246 9.946397 11.620035 6.954918 7.955427 23 C 6.759229 10.210642 11.198750 6.757107 7.996390 24 C 6.292592 9.301326 9.892999 5.599128 7.131993 25 C 4.977816 7.982390 8.956417 4.461155 6.108889 26 C 5.260879 2.372472 3.623992 2.357430 3.010319 27 C 6.418400 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143079 30 C 6.922491 2.342247 3.607710 4.796000 4.704778 31 C 5.602183 1.352672 4.066159 3.684594 3.674995 32 H 7.998988 6.912951 6.801792 4.784025 3.123134 33 H 6.771962 3.404832 5.057448 4.299503 2.134907 34 H 4.096820 4.775338 5.736813 0.977314 3.240278 35 H 2.843563 2.286119 6.225202 3.355306 4.111167 36 H 2.447719 7.244511 10.599481 6.036817 6.843487 37 H 4.419105 8.734628 11.356659 6.573154 7.301773 38 H 6.765908 10.809682 12.669613 7.977231 8.806549 39 H 7.118196 9.739914 9.729613 5.785947 7.456353 40 H 4.922003 7.361011 7.944929 3.610098 5.607060 41 H 6.555292 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112034 43 H 7.364212 2.554670 4.507669 5.765411 5.434791 44 H 4.146804 2.310692 6.149883 3.359350 2.072128 45 H 3.494269 3.840548 6.765634 2.719232 2.043495 46 H 4.204409 4.648733 5.471386 2.622365 5.176809 47 H 3.462211 4.386494 6.569984 3.940045 5.954572 48 H 4.608838 3.468010 4.877592 3.358152 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442323 6.430791 0.000000 9 N 9.176383 11.265820 7.627323 0.000000 10 C 1.320824 1.357194 5.736148 9.952872 0.000000 11 C 2.201438 1.321502 5.663097 11.335839 2.085608 12 C 2.431695 3.599831 3.369530 10.035437 3.470162 13 C 3.293633 4.409101 2.965391 10.001756 4.286427 14 C 4.606402 5.891173 2.475585 10.044272 5.723955 15 C 5.734115 6.925393 3.169170 10.357322 6.776803 16 C 4.710961 6.426964 1.304380 8.888125 5.982036 17 C 6.029210 8.036137 2.305425 7.756022 7.344978 18 C 5.241760 7.365718 1.377540 6.858431 6.547676 19 C 8.243816 10.390874 6.482208 1.162479 9.105171 20 C 5.630247 7.867186 2.461140 5.389747 6.854084 21 C 6.547439 8.799052 3.730690 4.829850 7.727840 22 C 7.270584 9.521336 4.875024 3.508335 8.343763 23 C 7.190360 9.401642 5.085705 2.591206 8.170480 24 C 6.363448 8.532999 4.248315 3.508902 7.345075 25 C 5.530809 7.726957 2.867742 4.831009 6.645713 26 C 4.018075 4.363504 4.421553 11.335315 4.647521 27 C 4.390322 4.473169 5.177615 11.501022 4.770031 28 C 5.474351 5.047074 6.526874 12.814193 5.615350 29 C 6.166020 5.501318 7.202011 13.905227 6.287942 30 C 5.907631 5.408162 6.683547 13.778273 6.194972 31 C 4.902433 4.858709 5.358714 12.559589 5.424192 32 H 2.100209 2.150289 6.356996 9.658099 1.081901 33 H 3.230214 2.148926 6.155772 12.279143 3.145715 34 H 3.253736 5.037938 1.905805 8.155855 4.394670 35 H 5.082963 6.123450 3.320573 10.941009 6.138306 36 H 6.899142 8.925822 3.349427 7.712848 8.199209 37 H 6.919633 9.125019 4.072026 5.633691 8.124385 38 H 8.103942 10.335558 5.833616 3.490935 9.145892 39 H 6.619712 8.676810 4.888206 3.492330 7.480739 40 H 5.115323 7.205803 2.520770 5.645355 6.206833 41 H 4.181896 4.544955 4.920266 10.692397 4.576218 42 H 7.113276 6.226660 8.275346 14.906664 7.112556 43 H 6.704515 6.077655 7.445161 14.691760 6.963789 44 H 3.259600 3.955546 4.080064 10.965163 4.116279 45 H 2.520738 4.186082 2.760408 9.208937 3.749351 46 H 5.634849 6.959443 2.985553 9.629290 6.662825 47 H 6.634150 7.914828 3.468623 10.540048 7.738669 48 H 6.076902 6.932244 4.175801 11.318451 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883194 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965564 2.518998 1.503243 2.479218 17 C 7.206962 4.782689 4.811617 3.912248 4.669268 18 C 6.669426 4.379724 4.263872 3.667461 4.342952 19 C 10.374499 8.959080 8.918728 8.913584 9.256456 20 C 7.386166 5.359545 5.275985 4.929740 5.473935 21 C 8.379402 6.405356 6.522825 6.142210 6.763189 22 C 9.258874 7.483818 7.588405 7.339769 7.878740 23 C 9.256725 7.670930 7.619978 7.537286 7.927643 24 C 8.367828 6.824729 6.587822 6.593384 6.867904 25 C 7.390189 5.626441 5.332669 5.231825 5.558175 26 C 3.299742 2.514497 1.523586 2.534748 2.994842 27 C 3.724038 3.582629 2.532698 3.619725 3.661318 28 C 4.385382 4.722796 3.806958 4.766751 4.653909 29 C 4.687413 5.081946 4.350881 5.121835 5.093093 30 C 4.351611 4.392888 3.848361 4.420315 4.634199 31 C 3.660613 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211544 6.628246 7.627541 33 H 1.081162 2.855914 3.585497 4.860576 5.904337 34 H 4.397152 2.661772 1.921872 2.470082 3.062073 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125462 5.740515 5.870901 4.948537 5.668864 37 H 8.625166 6.561830 6.816831 6.309126 7.040321 38 H 10.098556 8.346831 8.551263 8.271036 8.857017 39 H 8.614966 7.279911 6.928034 7.069133 7.210625 40 H 6.837093 5.136358 4.614019 4.607221 4.787262 41 H 4.018562 3.823988 2.724626 3.859936 3.813269 42 H 5.519594 6.129948 5.434746 6.172661 6.057184 43 H 4.996915 5.073693 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188457 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732535 4.175757 46 H 6.068703 4.220178 2.783011 2.168403 1.092503 47 H 6.834473 4.707050 3.511151 2.170146 1.092913 48 H 5.862976 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534336 1.468775 4.227269 0.000000 21 C 4.719459 3.025724 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749206 10.281015 6.755769 27 C 4.868255 7.229968 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739471 29 C 6.573672 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214646 7.958924 12.719562 9.088157 31 C 4.527892 6.852970 6.606900 11.479950 7.760433 32 H 6.768164 7.946676 7.060851 8.904235 7.157140 33 H 5.721263 7.616372 7.214062 11.287732 8.079083 34 H 2.423306 4.170786 3.155573 7.093347 3.768569 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939257 37 H 4.825940 2.737561 2.728298 4.581537 2.162646 38 H 6.862949 5.066134 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125780 6.264779 9.746489 6.893090 42 H 7.638027 10.050816 9.622184 13.915193 10.609144 43 H 6.515046 8.776702 8.662096 13.614901 9.866103 44 H 3.376760 5.133193 5.001431 9.872525 6.121809 45 H 2.554183 3.920948 3.532045 8.118892 4.475631 46 H 2.763856 4.791719 4.182507 8.565521 5.078144 47 H 2.689339 4.480397 4.393030 9.430208 5.579032 48 H 3.434342 5.703698 5.399225 10.233800 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070155 9.021932 7.912589 6.702590 27 C 8.693268 9.599852 9.351822 8.128870 7.044982 28 C 10.076027 10.982756 10.710324 9.465543 8.406253 29 C 10.839038 11.845416 11.699223 10.509095 9.368454 30 C 10.323054 11.429456 11.446179 10.350721 9.120967 31 C 8.969706 10.100018 10.178247 9.135213 7.873587 32 H 7.940294 8.389096 8.111457 7.339825 6.831449 33 H 9.098721 10.063305 10.119541 9.214551 8.156735 34 H 5.101014 5.995352 5.840103 4.722204 3.528039 35 H 6.800799 8.069982 8.397424 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244093 9.036024 8.656746 7.381725 6.399163 42 H 11.916326 12.911653 12.736542 11.525836 10.407195 43 H 11.054650 12.213254 12.312932 11.263323 10.000929 44 H 7.088636 8.245725 8.555086 7.776961 6.541112 45 H 5.419279 6.517960 6.812283 6.091298 4.901670 46 H 6.433228 7.420224 7.299537 6.144485 4.914641 47 H 6.774062 7.930415 8.086458 7.124113 5.812662 48 H 7.825986 8.928255 8.927679 7.816091 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600291 6.417958 7.181071 7.194816 33 H 3.148149 3.671630 4.080232 4.070585 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762262 4.039805 4.996902 5.053599 4.100530 36 H 7.294816 8.306223 9.593912 10.024530 9.210572 37 H 8.335447 9.139982 10.509779 11.159175 10.518736 38 H 10.049574 10.624843 12.009959 12.843243 12.381176 39 H 8.134062 8.165233 9.447505 10.583519 10.567210 40 H 5.881341 6.107119 7.445926 8.457189 8.301719 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986179 4.051226 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651458 4.732495 5.438038 5.221050 47 H 4.004022 4.723063 5.635193 5.956285 5.402155 48 H 2.662843 3.187462 3.923781 4.232159 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026038 4.972622 0.000000 35 H 2.829465 7.117590 4.766395 3.474561 0.000000 36 H 7.850879 8.751894 8.539376 5.213389 5.205143 37 H 9.141962 8.403487 9.278392 5.631071 6.814888 38 H 11.035671 9.149360 10.906101 7.019990 8.938923 39 H 9.429211 7.386000 9.487649 5.010166 8.078581 40 H 7.113761 6.459429 7.565876 2.740043 5.624280 41 H 3.368894 5.262460 4.235568 3.170676 4.520369 42 H 3.389605 7.960987 4.837559 6.929719 6.060491 43 H 2.135754 7.984217 4.096517 6.552613 4.572662 44 H 2.806491 5.154002 2.676844 3.641808 2.556951 45 H 4.104420 4.599068 3.786386 2.555048 3.024810 46 H 4.246074 7.405856 6.245120 2.639475 3.062180 47 H 4.424373 8.587222 6.821983 3.870945 2.512267 48 H 3.062522 7.870431 5.725285 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801666 10.082781 7.316153 5.416161 42 H 11.087534 12.242304 13.914785 11.558738 9.475771 43 H 9.723459 11.167143 13.133747 11.532027 9.223413 44 H 6.023855 7.103686 9.055070 8.290339 6.096547 45 H 4.826088 5.525907 7.338657 6.660643 4.587135 46 H 5.803126 6.868274 8.444908 6.372305 4.036968 47 H 5.371102 6.958221 8.858583 7.544095 5.157620 48 H 6.700431 8.105733 9.917364 8.081575 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986159 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772391 0.000000 46 H 3.490521 6.393200 6.056327 4.762127 4.404014 47 H 4.891513 6.870248 5.982050 4.903853 4.822663 48 H 3.550621 5.129054 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593969482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000028 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000128 0.000000623 0.000000193 2 9 0.000000296 0.000001076 0.000000663 3 9 -0.000000361 0.000000494 -0.000000024 4 8 -0.000000137 -0.000000003 -0.000000154 5 7 0.000000760 -0.000000038 0.000000286 6 7 0.000000639 -0.000000555 0.000000341 7 7 0.000000784 -0.000000378 0.000000356 8 7 -0.000000160 -0.000000054 0.000000074 9 7 -0.000000412 -0.000002058 -0.000001089 10 6 0.000000853 -0.000000841 0.000000431 11 6 0.000000736 -0.000000027 0.000000614 12 6 0.000000451 0.000000149 0.000000372 13 6 0.000000124 0.000000327 0.000000228 14 6 -0.000000109 0.000000636 0.000000106 15 6 -0.000000546 0.000000771 -0.000000089 16 6 -0.000000141 0.000000394 0.000000057 17 6 0.000000070 0.000000143 -0.000000053 18 6 -0.000000107 -0.000000147 -0.000000115 19 6 -0.000000429 -0.000001707 -0.000000981 20 6 -0.000000243 -0.000000500 -0.000000421 21 6 -0.000000093 -0.000000714 -0.000000437 22 6 -0.000000091 -0.000001126 -0.000000537 23 6 -0.000000371 -0.000001289 -0.000000781 24 6 -0.000000496 -0.000001122 -0.000000786 25 6 -0.000000399 -0.000000761 -0.000000502 26 6 -0.000000001 0.000000541 0.000000300 27 6 -0.000000070 0.000000394 -0.000000007 28 6 -0.000000183 0.000000651 0.000000085 29 6 -0.000000031 0.000000984 0.000000390 30 6 0.000000191 0.000001122 0.000000472 31 6 0.000000083 0.000000961 0.000000422 32 1 0.000000937 -0.000001023 0.000000257 33 1 0.000000883 0.000000211 0.000000747 34 1 -0.000000182 -0.000000111 -0.000000134 35 1 -0.000000037 0.000000905 0.000000314 36 1 -0.000000010 0.000000130 0.000000038 37 1 0.000000042 -0.000000550 -0.000000180 38 1 -0.000000056 -0.000001249 -0.000000533 39 1 -0.000000596 -0.000001292 -0.000000908 40 1 -0.000000488 -0.000000603 -0.000000569 41 1 -0.000000255 0.000000139 -0.000000125 42 1 -0.000000051 0.000001128 0.000000433 43 1 0.000000251 0.000001395 0.000000739 44 1 0.000000568 0.000000435 0.000000572 45 1 0.000000455 0.000000025 0.000000365 46 1 -0.000000677 0.000000541 -0.000000282 47 1 -0.000000693 0.000000979 -0.000000108 48 1 -0.000000572 0.000000995 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000598 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 0.000000033 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= -1.64D-11 DEPred=-6.94D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.19882931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -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 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.464025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976629 6.695423 2 9 0 -1.994689 10.815159 2.800201 3 9 0 2.387074 9.360043 -0.035989 4 8 0 1.081033 8.426380 4.479690 5 7 0 1.111801 11.204132 5.090490 6 7 0 2.122535 10.931642 5.940629 7 7 0 2.691105 12.623255 4.552740 8 7 0 -0.489727 7.380864 6.490459 9 7 0 3.765538 4.212356 11.970361 10 6 0 3.042676 11.807423 5.578796 11 6 0 1.467797 12.209653 4.271996 12 6 0 -0.110349 10.433935 5.116217 13 6 0 -0.055248 9.193683 4.184282 14 6 0 -1.352904 8.342864 4.379060 15 6 0 -1.366161 7.118964 3.456168 16 6 0 -1.476039 7.894209 5.808496 17 6 0 -2.183965 7.277355 8.050533 18 6 0 -0.864696 7.031785 7.769192 19 6 0 2.980426 4.692421 11.260084 20 6 0 0.122872 6.437169 8.679379 21 6 0 -0.115384 6.360277 10.059254 22 6 0 0.815467 5.786631 10.908685 23 6 0 2.015174 5.282117 10.387267 24 6 0 2.268687 5.360142 9.011574 25 6 0 1.328050 5.933151 8.170866 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185422 9.289385 1.978350 28 6 0 1.299988 9.719849 0.665842 29 6 0 0.336208 10.505670 0.054437 30 6 0 -0.782281 10.869044 0.796883 31 6 0 -0.894950 10.438598 2.108466 32 1 0 4.000106 11.862388 6.079612 33 1 0 0.813060 12.606179 3.508452 34 1 0 0.897911 7.979764 5.329480 35 1 0 -2.211507 8.977339 4.142493 36 1 0 -2.733960 7.070004 8.957328 37 1 0 -1.029270 6.766954 10.479614 38 1 0 0.623747 5.734117 11.974932 39 1 0 3.197068 4.969505 8.608824 40 1 0 1.518901 5.987256 7.104934 41 1 0 1.958326 8.675353 2.423475 42 1 0 0.459789 10.823367 -0.974723 43 1 0 -1.569053 11.481934 0.371089 44 1 0 -0.941551 11.084406 4.839245 45 1 0 -0.251310 10.109639 6.148737 46 1 0 -0.485288 6.498879 3.638158 47 1 0 -2.260636 6.517199 3.635756 48 1 0 -1.365684 7.427312 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441390 3.879047 5.595335 2.844281 0.000000 6 N 5.931242 5.179516 6.185456 3.081462 1.348543 7 N 7.626793 5.319518 5.638920 4.495713 2.190271 8 N 2.553702 5.260921 7.401869 2.757459 4.375178 9 N 9.342805 12.683416 13.135878 9.004150 10.161686 10 C 7.211649 5.837828 6.159975 4.060485 2.081029 11 C 6.590649 4.012431 5.246339 3.808659 1.344522 12 C 4.083914 3.009983 5.825426 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712548 3.806205 5.595031 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333867 9.519655 4.973066 5.919756 18 C 2.540638 6.346784 8.770157 4.068363 5.337646 19 C 8.183164 11.567597 12.236830 7.970187 9.162861 20 C 3.979676 7.629914 9.467177 4.744726 6.048309 21 C 4.695248 8.721903 10.824732 6.068914 7.046809 22 C 6.069246 9.946385 11.620031 6.954910 7.955408 23 C 6.759228 10.210638 11.198753 6.757106 7.996386 24 C 6.292591 9.301330 9.893009 5.599135 7.132006 25 C 4.977814 7.982395 8.956427 4.461164 6.108905 26 C 5.260879 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143076 30 C 6.922490 2.342247 3.607710 4.796000 4.704774 31 C 5.602183 1.352672 4.066159 3.684594 3.674992 32 H 7.998996 6.912944 6.801777 4.784025 3.123134 33 H 6.771956 3.404824 5.057468 4.299516 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240280 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244509 10.599482 6.036817 6.843488 37 H 4.419105 8.734608 11.356647 6.573139 7.301739 38 H 6.765908 10.809666 12.669604 7.977220 8.806520 39 H 7.118195 9.739923 9.729630 5.785960 7.456379 40 H 4.922001 7.361024 7.944948 3.610119 5.607094 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112030 43 H 7.364211 2.554670 4.507669 5.765411 5.434786 44 H 4.146801 2.310692 6.149885 3.359350 2.072128 45 H 3.494273 3.840550 6.765633 2.719231 2.043495 46 H 4.204408 4.648734 5.471387 2.622364 5.176810 47 H 3.462211 4.386495 6.569984 3.940044 5.954572 48 H 4.608838 3.468012 4.877591 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442325 6.430795 0.000000 9 N 9.176379 11.265822 7.627323 0.000000 10 C 1.320824 1.357194 5.736151 9.952873 0.000000 11 C 2.201438 1.321502 5.663098 11.335837 2.085608 12 C 2.431695 3.599831 3.369526 10.035429 3.470162 13 C 3.293630 4.409103 2.965390 10.001753 4.286426 14 C 4.606402 5.891173 2.475585 10.044272 5.723955 15 C 5.734113 6.925395 3.169171 10.357325 6.776802 16 C 4.710965 6.426966 1.304380 8.888125 5.982039 17 C 6.029216 8.036138 2.305425 7.756020 7.344983 18 C 5.241763 7.365720 1.377540 6.858430 6.547680 19 C 8.243813 10.390876 6.482207 1.162479 9.105172 20 C 5.630248 7.867188 2.461140 5.389747 6.854087 21 C 6.547421 8.799032 3.730687 4.829850 7.727823 22 C 7.270567 9.521318 4.875021 3.508335 8.343747 23 C 7.190358 9.401644 5.085704 2.591206 8.170482 24 C 6.363465 8.533022 4.248316 3.508902 7.345098 25 C 5.530829 7.726982 2.867744 4.831009 6.645738 26 C 4.018068 4.363503 4.421553 11.335314 4.647515 27 C 4.390313 4.473171 5.177616 11.501022 4.770024 28 C 5.474340 5.047073 6.526875 12.814194 5.615340 29 C 6.166009 5.501312 7.202011 13.905227 6.287931 30 C 5.907622 5.408154 6.683547 13.778272 6.194962 31 C 4.902426 4.858703 5.358713 12.559586 5.424184 32 H 2.100209 2.150289 6.357001 9.658102 1.081901 33 H 3.230214 2.148926 6.155773 12.279141 3.145715 34 H 3.253735 5.037945 1.905805 8.155854 4.394673 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899149 8.925824 3.349426 7.712846 8.199216 37 H 6.919602 9.124982 4.072020 5.633692 8.124352 38 H 8.103915 10.335528 5.833613 3.490935 9.145863 39 H 6.619740 8.676849 4.888209 3.492330 7.480777 40 H 5.115363 7.205848 2.520775 5.645355 6.206878 41 H 4.181887 4.544961 4.920267 10.692399 4.576214 42 H 7.113265 6.226653 8.275346 14.906665 7.112544 43 H 6.704507 6.077644 7.445160 14.691757 6.963778 44 H 3.259602 3.955544 4.080058 10.965153 4.116279 45 H 2.520741 4.186082 2.760404 9.208926 3.749353 46 H 5.634846 6.959448 2.985554 9.629294 6.662825 47 H 6.634149 7.914829 3.468626 10.540053 7.738669 48 H 6.076897 6.932245 4.175802 11.318454 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379857 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883197 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206960 4.782686 4.811616 3.912248 4.669269 18 C 6.669425 4.379719 4.263871 3.667461 4.342953 19 C 10.374498 8.959072 8.918725 8.913584 9.256459 20 C 7.386165 5.359538 5.275983 4.929739 5.473938 21 C 8.379380 6.405335 6.522814 6.142207 6.763193 22 C 9.258855 7.483799 7.588396 7.339766 7.878745 23 C 9.256723 7.670922 7.619976 7.537286 7.927646 24 C 8.367845 6.824734 6.587827 6.593386 6.867904 25 C 7.390209 5.626449 5.332676 5.231828 5.558174 26 C 3.299745 2.514497 1.523586 2.534748 2.994842 27 C 3.724045 3.582629 2.532698 3.619725 3.661318 28 C 4.385388 4.722796 3.806959 4.766751 4.653910 29 C 4.687414 5.081946 4.350881 5.121835 5.093094 30 C 4.351608 4.392888 3.848361 4.420316 4.634200 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628246 7.627539 33 H 1.081162 2.855913 3.585503 4.860577 5.904343 34 H 4.397159 2.661771 1.921872 2.470082 3.062073 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125459 5.740513 5.870901 4.948538 5.668865 37 H 8.625129 6.561798 6.816813 6.309119 7.040326 38 H 10.098525 8.346805 8.551249 8.271032 8.857023 39 H 8.614999 7.279925 6.928046 7.069137 7.210624 40 H 6.837132 5.136380 4.614036 4.607227 4.787257 41 H 4.018572 3.823989 2.724626 3.859936 3.813268 42 H 5.519595 6.129948 5.434746 6.172661 6.057185 43 H 4.996909 5.073692 4.697673 5.095519 5.347372 44 H 2.718990 1.091202 2.188457 2.810166 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068709 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707050 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025726 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281014 6.755767 27 C 4.868255 7.229968 6.544738 10.512122 7.359888 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983921 8.545613 12.897762 9.538754 30 C 5.869174 8.214645 7.958923 12.719560 9.088155 31 C 4.527891 6.852968 6.606899 11.479948 7.760431 32 H 6.768169 7.946685 7.060858 8.904238 7.157146 33 H 5.721262 7.616365 7.214059 11.287729 8.079080 34 H 2.423307 4.170787 3.155573 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632052 2.674488 3.407301 40 H 3.779800 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746491 6.893091 42 H 7.638027 10.050815 9.622183 13.915193 10.609144 43 H 6.515045 8.776700 8.662094 13.614898 9.866101 44 H 3.376756 5.133186 5.001423 9.872515 6.121800 45 H 2.554184 3.920946 3.532040 8.118882 4.475623 46 H 2.763856 4.791720 4.182509 8.565524 5.078147 47 H 2.689340 4.480399 4.393033 9.430213 5.579036 48 H 3.434342 5.703699 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029962 9.070147 9.021931 7.912596 6.702598 27 C 8.693260 9.599846 9.351822 8.128878 7.044992 28 C 10.076020 10.982750 10.710325 9.465552 8.406263 29 C 10.839030 11.845409 11.699223 10.509103 9.368463 30 C 10.323044 11.429447 11.446178 10.350728 9.120974 31 C 8.969696 10.100009 10.178245 9.135219 7.873593 32 H 7.940279 8.389082 8.111462 7.339852 6.831477 33 H 9.098698 10.063284 10.119539 9.214568 8.156753 34 H 5.101006 5.995345 5.840102 4.722210 3.528047 35 H 6.800794 8.069978 8.397423 7.540836 6.166307 36 H 2.928291 4.248914 5.272148 5.287064 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244087 9.036019 8.656747 7.381735 6.399174 42 H 11.916318 12.911646 12.736542 11.525844 10.407204 43 H 11.054639 12.213244 12.312930 11.263329 10.000936 44 H 7.088613 8.245704 8.555076 7.776963 6.541117 45 H 5.419255 6.517938 6.812273 6.091301 4.901677 46 H 6.433234 7.420230 7.299540 6.144485 4.914639 47 H 6.774072 7.930425 8.086463 7.124112 5.812659 48 H 7.825989 8.928259 8.927682 7.816092 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616948 5.600281 6.417945 7.181056 7.194803 33 H 3.148158 3.671647 4.080248 4.070595 3.593795 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294816 8.306223 9.593912 10.024530 9.210571 37 H 8.335430 9.139968 10.509765 11.159160 10.518718 38 H 10.049561 10.624832 12.009949 12.843231 12.381162 39 H 8.134075 8.165248 9.447520 10.583533 10.567223 40 H 5.881359 6.107138 7.445944 8.457206 8.301735 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986180 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431479 46 H 3.321367 3.651459 4.732496 5.438040 5.221052 47 H 4.004022 4.723063 5.635193 5.956286 5.402156 48 H 2.662844 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462102 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026041 4.972631 0.000000 35 H 2.829464 7.117590 4.766392 3.474561 0.000000 36 H 7.850878 8.751905 8.539369 5.213389 5.205144 37 H 9.141943 8.403457 9.278353 5.631058 6.814880 38 H 11.035657 9.149333 10.906069 7.019980 8.938918 39 H 9.429223 7.386042 9.487680 5.010178 8.078585 40 H 7.113776 6.459477 7.565913 2.740064 5.624286 41 H 3.368894 5.262452 4.235587 3.170677 4.520368 42 H 3.389605 7.960970 4.837569 6.929719 6.060490 43 H 2.135754 7.984204 4.096515 6.552614 4.572661 44 H 2.806492 5.154002 2.676838 3.641806 2.556949 45 H 4.104421 4.599070 3.786383 2.555046 3.024813 46 H 4.246076 7.405854 6.245129 2.639474 3.062180 47 H 4.424374 8.587221 6.821986 3.870945 2.512267 48 H 3.062524 7.870426 5.725292 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301638 4.959095 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801653 10.082772 7.316169 5.416181 42 H 11.087534 12.242288 13.914773 11.558753 9.475787 43 H 9.723458 11.167125 13.133732 11.532039 9.223427 44 H 6.023849 7.103650 9.055041 8.290350 6.096565 45 H 4.826087 5.525872 7.338628 6.660654 4.587156 46 H 5.803126 6.868282 8.444916 6.372303 4.036962 47 H 5.371104 6.958235 8.858596 7.544090 5.157609 48 H 6.700432 8.105736 9.917368 8.081575 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562592 7.194355 6.082833 1.772392 0.000000 46 H 3.490522 6.393203 6.056329 4.762126 4.404013 47 H 4.891513 6.870249 5.982051 4.903851 4.822664 48 H 3.550619 5.129055 4.541985 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594447502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000022 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2954. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2954. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3591 1032. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000016 0.000000603 0.000000237 2 9 0.000000323 0.000001062 0.000000638 3 9 -0.000000318 0.000000480 -0.000000050 4 8 -0.000000109 -0.000000015 -0.000000062 5 7 0.000000608 -0.000000118 0.000000449 6 7 0.000000641 -0.000000521 0.000000205 7 7 0.000000986 -0.000000387 0.000000510 8 7 -0.000000202 0.000000018 -0.000000119 9 7 -0.000000478 -0.000002025 -0.000001145 10 6 0.000000829 -0.000000697 0.000000372 11 6 0.000000837 -0.000000146 0.000000554 12 6 0.000000425 0.000000184 0.000000409 13 6 0.000000013 0.000000334 0.000000144 14 6 -0.000000159 0.000000633 0.000000105 15 6 -0.000000548 0.000000788 -0.000000102 16 6 -0.000000082 0.000000386 0.000000065 17 6 -0.000000049 0.000000142 0.000000061 18 6 -0.000000141 -0.000000098 -0.000000199 19 6 -0.000000223 -0.000001820 -0.000000796 20 6 -0.000000227 -0.000000534 -0.000000361 21 6 -0.000000095 -0.000000719 -0.000000383 22 6 -0.000000309 -0.000001062 -0.000000497 23 6 -0.000000372 -0.000001293 -0.000000807 24 6 -0.000000405 -0.000001110 -0.000000890 25 6 -0.000000438 -0.000000703 -0.000000571 26 6 0.000000012 0.000000564 0.000000225 27 6 -0.000000162 0.000000425 0.000000070 28 6 -0.000000161 0.000000625 0.000000130 29 6 -0.000000038 0.000000976 0.000000359 30 6 0.000000127 0.000001126 0.000000544 31 6 0.000000170 0.000000916 0.000000482 32 1 0.000000890 -0.000001021 0.000000246 33 1 0.000000828 0.000000238 0.000000675 34 1 -0.000000134 -0.000000121 -0.000000164 35 1 -0.000000020 0.000000871 0.000000336 36 1 -0.000000035 0.000000139 0.000000025 37 1 0.000000055 -0.000000604 -0.000000182 38 1 -0.000000066 -0.000001285 -0.000000516 39 1 -0.000000551 -0.000001285 -0.000000919 40 1 -0.000000455 -0.000000583 -0.000000562 41 1 -0.000000257 0.000000147 -0.000000132 42 1 -0.000000051 0.000001141 0.000000398 43 1 0.000000244 0.000001403 0.000000721 44 1 0.000000585 0.000000437 0.000000594 45 1 0.000000465 0.000000008 0.000000334 46 1 -0.000000686 0.000000535 -0.000000286 47 1 -0.000000680 0.000000986 -0.000000108 48 1 -0.000000573 0.000000978 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000032 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= 1.41D-11 DEPred=-4.46D-12 R=-3.16D+00 Trust test=-3.16D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.34773862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 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0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000024 0.000004 NO Predicted change in Energy=-1.103926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976635 6.695428 2 9 0 -1.994690 10.815163 2.800200 3 9 0 2.387066 9.360029 -0.035993 4 8 0 1.081031 8.426384 4.479691 5 7 0 1.111808 11.204133 5.090487 6 7 0 2.122533 10.931647 5.940636 7 7 0 2.691125 12.623239 4.552730 8 7 0 -0.489728 7.380872 6.490464 9 7 0 3.765540 4.212355 11.970359 10 6 0 3.042683 11.807418 5.578800 11 6 0 1.467816 12.209641 4.271982 12 6 0 -0.110347 10.433942 5.116214 13 6 0 -0.055250 9.193688 4.184282 14 6 0 -1.352906 8.342871 4.379065 15 6 0 -1.366168 7.118970 3.456175 16 6 0 -1.476040 7.894218 5.808501 17 6 0 -2.183966 7.277358 8.050536 18 6 0 -0.864697 7.031789 7.769196 19 6 0 2.980429 4.692420 11.260082 20 6 0 0.122871 6.437171 8.679381 21 6 0 -0.115403 6.360236 10.059250 22 6 0 0.815448 5.786589 10.908681 23 6 0 2.015176 5.282117 10.387267 24 6 0 2.268707 5.360184 9.011580 25 6 0 1.328069 5.933194 8.170873 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289380 1.978348 28 6 0 1.299982 9.719840 0.665839 29 6 0 0.336202 10.505660 0.054433 30 6 0 -0.782285 10.869039 0.796879 31 6 0 -0.894952 10.438598 2.108464 32 1 0 4.000110 11.862383 6.079622 33 1 0 0.813088 12.606161 3.508428 34 1 0 0.897909 7.979770 5.329482 35 1 0 -2.211509 8.977348 4.142499 36 1 0 -2.733961 7.070008 8.957331 37 1 0 -1.029306 6.766877 10.479609 38 1 0 0.623713 5.734040 11.974922 39 1 0 3.197104 4.969580 8.608833 40 1 0 1.518934 5.987331 7.104945 41 1 0 1.958320 8.675348 2.423473 42 1 0 0.459782 10.823354 -0.974729 43 1 0 -1.569056 11.481930 0.371085 44 1 0 -0.941545 11.084417 4.839240 45 1 0 -0.251310 10.109650 6.148734 46 1 0 -0.485295 6.498884 3.638163 47 1 0 -2.260643 6.517206 3.635766 48 1 0 -1.365694 7.427316 2.407835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441395 3.879051 5.595337 2.844277 0.000000 6 N 5.931240 5.179521 6.185472 3.081466 1.348543 7 N 7.626799 5.319526 5.638916 4.495702 2.190271 8 N 2.553702 5.260923 7.401867 2.757459 4.375177 9 N 9.342806 12.683420 13.135876 9.004151 10.161688 10 C 7.211649 5.837834 6.159988 4.060482 2.081029 11 C 6.590658 4.012438 5.246328 3.808645 1.344522 12 C 4.083920 3.009983 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002819 5.874925 2.437448 3.842884 15 C 3.712544 3.806203 5.595029 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919762 18 C 2.540639 6.346788 8.770156 4.068365 5.337650 19 C 8.183166 11.567601 12.236829 7.970188 9.162863 20 C 3.979676 7.629918 9.467176 4.744727 6.048313 21 C 4.695247 8.721921 10.824742 6.068929 7.046843 22 C 6.069245 9.946401 11.620040 6.954923 7.955438 23 C 6.759229 10.210642 11.198751 6.757107 7.996389 24 C 6.292593 9.301322 9.892995 5.599122 7.131979 25 C 4.977816 7.982385 8.956412 4.461149 6.108874 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648090 3.654738 28 C 7.588177 4.075548 1.343050 4.033168 4.670765 29 C 7.835391 3.614981 2.350891 4.945814 5.143080 30 C 6.922492 2.342247 3.607710 4.796000 4.704779 31 C 5.602185 1.352672 4.066159 3.684594 3.674995 32 H 7.998994 6.912952 6.801797 4.784025 3.123134 33 H 6.771970 3.404831 5.057440 4.299498 2.134907 34 H 4.096821 4.775338 5.736813 0.977314 3.240276 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447718 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734638 11.356668 6.573165 7.301797 38 H 6.765907 10.809689 12.669621 7.977239 8.806566 39 H 7.118197 9.739906 9.729605 5.785936 7.456330 40 H 4.922005 7.361002 7.944920 3.610083 5.607033 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112035 43 H 7.364213 2.554670 4.507669 5.765411 5.434791 44 H 4.146811 2.310692 6.149883 3.359350 2.072128 45 H 3.494277 3.840548 6.765635 2.719232 2.043495 46 H 4.204405 4.648732 5.471383 2.622366 5.176809 47 H 3.462205 4.386494 6.569981 3.940045 5.954571 48 H 4.608834 3.468009 4.877590 3.358153 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442322 6.430789 0.000000 9 N 9.176379 11.265815 7.627324 0.000000 10 C 1.320824 1.357194 5.736146 9.952866 0.000000 11 C 2.201438 1.321502 5.663095 11.335834 2.085608 12 C 2.431695 3.599831 3.369529 10.035436 3.470162 13 C 3.293634 4.409099 2.965391 10.001756 4.286427 14 C 4.606403 5.891171 2.475586 10.044273 5.723954 15 C 5.734117 6.925391 3.169172 10.357325 6.776802 16 C 4.710962 6.426964 1.304381 8.888126 5.982036 17 C 6.029216 8.036144 2.305425 7.756022 7.344984 18 C 5.241762 7.365720 1.377540 6.858431 6.547678 19 C 8.243813 10.390870 6.482208 1.162479 9.105166 20 C 5.630248 7.867186 2.461140 5.389748 6.854084 21 C 6.547453 8.799067 3.730691 4.829850 7.727855 22 C 7.270596 9.521348 4.875025 3.508336 8.343776 23 C 7.190358 9.401639 5.085705 2.591206 8.170477 24 C 6.363431 8.532980 4.248313 3.508903 7.345056 25 C 5.530792 7.726939 2.867740 4.831009 6.645694 26 C 4.018078 4.363502 4.421553 11.335315 4.647521 27 C 4.390326 4.473167 5.177615 11.501023 4.770033 28 C 5.474355 5.047072 6.526874 12.814194 5.615352 29 C 6.166023 5.501316 7.202011 13.905228 6.287944 30 C 5.907633 5.408161 6.683547 13.778274 6.194974 31 C 4.902434 4.858708 5.358714 12.559589 5.424193 32 H 2.100209 2.150289 6.356994 9.658092 1.081901 33 H 3.230214 2.148926 6.155770 12.279139 3.145715 34 H 3.253736 5.037934 1.905805 8.155855 4.394668 35 H 5.082963 6.123450 3.320573 10.941009 6.138305 36 H 6.899148 8.925831 3.349426 7.712849 8.199217 37 H 6.919658 9.125047 4.072028 5.633691 8.124413 38 H 8.103961 10.335579 5.833617 3.490935 9.145913 39 H 6.619684 8.676778 4.888204 3.492331 7.480706 40 H 5.115292 7.205770 2.520767 5.645355 6.206799 41 H 4.181900 4.544952 4.920266 10.692398 4.576220 42 H 7.113279 6.226659 8.275346 14.906665 7.112559 43 H 6.704517 6.077654 7.445161 14.691760 6.963790 44 H 3.259600 3.955547 4.080064 10.965161 4.116279 45 H 2.520737 4.186082 2.760407 9.208935 3.749351 46 H 5.634851 6.959440 2.985555 9.629295 6.662825 47 H 6.634151 7.914826 3.468625 10.540051 7.738669 48 H 6.076903 6.932242 4.175803 11.318455 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379851 1.552341 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883191 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206969 4.782694 4.811619 3.912248 4.669265 18 C 6.669428 4.379726 4.263873 3.667462 4.342951 19 C 10.374496 8.959079 8.918728 8.913585 9.256459 20 C 7.386167 5.359546 5.275986 4.929740 5.473936 21 C 8.379415 6.405366 6.522831 6.142212 6.763187 22 C 9.258885 7.483827 7.588410 7.339770 7.878740 23 C 9.256722 7.670929 7.619979 7.537287 7.927645 24 C 8.367812 6.824719 6.587817 6.593383 6.867909 25 C 7.390174 5.626430 5.332663 5.231824 5.558180 26 C 3.299739 2.514497 1.523586 2.534748 2.994841 27 C 3.724034 3.582629 2.532698 3.619725 3.661316 28 C 4.385379 4.722797 3.806959 4.766750 4.653907 29 C 4.687411 5.081946 4.350881 5.121834 5.093092 30 C 4.351610 4.392888 3.848361 4.420315 4.634198 31 C 3.660612 3.108406 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211544 6.628246 7.627541 33 H 1.081162 2.855914 3.585494 4.860574 5.904333 34 H 4.397148 2.661771 1.921872 2.470082 3.062075 35 H 4.899175 2.735812 2.167487 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668860 37 H 8.625192 6.561849 6.816842 6.309129 7.040318 38 H 10.098575 8.346844 8.551270 8.271038 8.857015 39 H 8.614940 7.279895 6.928025 7.069131 7.210632 40 H 6.837064 5.136338 4.614006 4.607219 4.787270 41 H 4.018558 3.823989 2.724626 3.859935 3.813267 42 H 5.519592 6.129949 5.434746 6.172661 6.057182 43 H 4.996914 5.073693 4.697673 5.095519 5.347369 44 H 2.718995 1.091202 2.188458 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068699 4.220178 2.783011 2.168403 1.092503 47 H 6.834471 4.707050 3.511151 2.170146 1.092913 48 H 5.862973 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594643 2.534335 1.468774 4.227270 0.000000 21 C 4.719460 3.025722 2.501354 3.715883 1.402402 22 C 5.975353 4.403165 3.772237 2.451087 2.423364 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942211 3.762446 2.451167 2.423812 25 C 4.158058 3.762399 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749207 10.281016 6.755769 27 C 4.868255 7.229969 6.544739 10.512122 7.359888 28 C 6.122595 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983922 8.545614 12.897763 9.538755 30 C 5.869175 8.214647 7.958925 12.719562 9.088158 31 C 4.527892 6.852971 6.606901 11.479950 7.760434 32 H 6.768165 7.946681 7.060853 8.904229 7.157140 33 H 5.721263 7.616379 7.214065 11.287728 8.079084 34 H 2.423306 4.170788 3.155574 7.093347 3.768570 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603775 2.939257 37 H 4.825942 2.737558 2.728298 4.581537 2.162646 38 H 6.862950 5.066132 4.646251 2.673963 3.406732 39 H 6.183335 5.881618 4.632053 2.674489 3.407301 40 H 3.779796 4.033582 2.685855 4.591070 2.151789 41 H 4.885019 7.125780 6.264779 9.746491 6.893090 42 H 7.638027 10.050816 9.622184 13.915194 10.609145 43 H 6.515046 8.776703 8.662097 13.614901 9.866104 44 H 3.376762 5.133199 5.001434 9.872524 6.121810 45 H 2.554185 3.920955 3.532048 8.118891 4.475632 46 H 2.763856 4.791716 4.182507 8.565525 5.078145 47 H 2.689339 4.480392 4.393029 9.430211 5.579033 48 H 3.434342 5.703695 5.399225 10.233803 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029978 9.070160 9.021932 7.912584 6.702585 27 C 8.693274 9.599858 9.351822 8.128865 7.044977 28 C 10.076033 10.982761 10.710325 9.465539 8.406249 29 C 10.839044 11.845421 11.699223 10.509091 9.368450 30 C 10.323060 11.429461 11.446180 10.350717 9.120962 31 C 8.969712 10.100023 10.178248 9.135208 7.873582 32 H 7.940309 8.389109 8.111453 7.339804 6.831429 33 H 9.098734 10.063315 10.119539 9.214537 8.156721 34 H 5.101019 5.995356 5.840103 4.722199 3.528032 35 H 6.800800 8.069983 8.397424 7.540833 6.166302 36 H 2.928284 4.248910 5.272151 5.287072 4.290799 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244099 9.036029 8.656746 7.381720 6.399158 42 H 11.916331 12.911658 12.736542 11.525832 10.407191 43 H 11.054655 12.213259 12.312932 11.263319 10.000925 44 H 7.088646 8.245733 8.555086 7.776952 6.541103 45 H 5.419291 6.517969 6.812282 6.091288 4.901659 46 H 6.433227 7.420224 7.299540 6.144492 4.914647 47 H 6.774057 7.930412 8.086461 7.124121 5.812670 48 H 7.825985 8.928256 8.927682 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616958 5.600294 6.417962 7.181074 7.194818 33 H 3.148143 3.671623 4.080224 4.070578 3.593787 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294817 8.306223 9.593912 10.024531 9.210573 37 H 8.335457 9.139992 10.509789 11.159185 10.518746 38 H 10.049582 10.624851 12.009967 12.843251 12.381183 39 H 8.134053 8.165224 9.447496 10.583510 10.567202 40 H 5.881330 6.107108 7.445916 8.457179 8.301710 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723062 5.635191 5.956284 5.402154 48 H 2.662843 3.187461 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462112 0.000000 33 H 3.094451 4.161893 0.000000 34 H 4.431156 5.026037 4.972618 0.000000 35 H 2.829465 7.117590 4.766395 3.474561 0.000000 36 H 7.850881 8.751902 8.539385 5.213390 5.205143 37 H 9.141972 8.403516 9.278417 5.631081 6.814892 38 H 11.035679 9.149383 10.906119 7.019997 8.938925 39 H 9.429203 7.385963 9.487625 5.010157 8.078578 40 H 7.113751 6.459393 7.565849 2.740028 5.624278 41 H 3.368894 5.262464 4.235561 3.170676 4.520368 42 H 3.389605 7.960990 4.837553 6.929719 6.060491 43 H 2.135754 7.984218 4.096514 6.552613 4.572662 44 H 2.806491 5.154002 2.676846 3.641808 2.556951 45 H 4.104420 4.599067 3.786387 2.555047 3.024809 46 H 4.246073 7.405856 6.245115 2.639476 3.062180 47 H 4.424373 8.587222 6.821980 3.870945 2.512267 48 H 3.062521 7.870432 5.725280 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305443 0.000000 38 H 4.707934 2.456662 0.000000 39 H 6.301649 4.959094 4.305496 0.000000 40 H 4.763470 4.299951 4.958049 2.472599 0.000000 41 H 8.202800 8.801675 10.082790 7.316144 5.416149 42 H 11.087534 12.242313 13.914793 11.558730 9.475762 43 H 9.723461 11.167153 13.133755 11.532019 9.223404 44 H 6.023862 7.103704 9.055083 8.290324 6.096529 45 H 4.826096 5.525928 7.338671 6.660627 4.587114 46 H 5.803122 6.868271 8.444906 6.372314 4.036980 47 H 5.371096 6.958212 8.858577 7.544106 5.157634 48 H 6.700427 8.105731 9.917363 8.081582 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194356 6.082832 1.772391 0.000000 46 H 3.490519 6.393198 6.056326 4.762128 4.404014 47 H 4.891511 6.870246 5.982049 4.903854 4.822663 48 H 3.550620 5.129052 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593730864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1330 708. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000062 0.000000597 0.000000224 2 9 0.000000291 0.000001078 0.000000661 3 9 -0.000000345 0.000000498 -0.000000043 4 8 -0.000000135 -0.000000010 -0.000000155 5 7 0.000000643 -0.000000200 0.000000356 6 7 0.000000681 -0.000000501 0.000000320 7 7 0.000000905 -0.000000459 0.000000510 8 7 -0.000000264 0.000000054 -0.000000182 9 7 -0.000000470 -0.000002027 -0.000001139 10 6 0.000000825 -0.000000739 0.000000306 11 6 0.000000812 0.000000043 0.000000636 12 6 0.000000459 0.000000140 0.000000383 13 6 0.000000076 0.000000341 0.000000176 14 6 -0.000000128 0.000000640 0.000000150 15 6 -0.000000536 0.000000766 -0.000000079 16 6 0.000000001 0.000000337 0.000000056 17 6 -0.000000093 0.000000167 0.000000012 18 6 -0.000000168 -0.000000123 -0.000000137 19 6 -0.000000433 -0.000001702 -0.000000989 20 6 -0.000000193 -0.000000537 -0.000000301 21 6 -0.000000088 -0.000000730 -0.000000367 22 6 -0.000000041 -0.000001140 -0.000000587 23 6 -0.000000366 -0.000001299 -0.000000726 24 6 -0.000000489 -0.000001142 -0.000000712 25 6 -0.000000347 -0.000000775 -0.000000550 26 6 0.000000012 0.000000569 0.000000235 27 6 -0.000000134 0.000000417 0.000000036 28 6 -0.000000158 0.000000612 0.000000136 29 6 -0.000000026 0.000000999 0.000000358 30 6 0.000000153 0.000001125 0.000000506 31 6 0.000000163 0.000000899 0.000000464 32 1 0.000000889 -0.000001032 0.000000238 33 1 0.000000821 0.000000237 0.000000689 34 1 -0.000000168 -0.000000115 -0.000000121 35 1 -0.000000020 0.000000891 0.000000323 36 1 0.000000002 0.000000129 0.000000045 37 1 0.000000048 -0.000000541 -0.000000186 38 1 -0.000000052 -0.000001242 -0.000000542 39 1 -0.000000598 -0.000001300 -0.000000915 40 1 -0.000000495 -0.000000605 -0.000000592 41 1 -0.000000258 0.000000149 -0.000000132 42 1 -0.000000046 0.000001134 0.000000413 43 1 0.000000240 0.000001403 0.000000731 44 1 0.000000577 0.000000441 0.000000558 45 1 0.000000464 0.000000036 0.000000365 46 1 -0.000000692 0.000000545 -0.000000291 47 1 -0.000000689 0.000000979 -0.000000111 48 1 -0.000000570 0.000000991 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000597 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 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= -2.64D-11 DEPred=-1.10D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.01152441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 -0.00000 0.00000 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2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82493 0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 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0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-9.627247D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976629 6.695423 2 9 0 -1.994689 10.815159 2.800201 3 9 0 2.387074 9.360042 -0.035989 4 8 0 1.081033 8.426379 4.479690 5 7 0 1.111802 11.204132 5.090490 6 7 0 2.122535 10.931642 5.940629 7 7 0 2.691106 12.623255 4.552740 8 7 0 -0.489727 7.380865 6.490459 9 7 0 3.765538 4.212356 11.970361 10 6 0 3.042677 11.807422 5.578796 11 6 0 1.467798 12.209653 4.271996 12 6 0 -0.110349 10.433935 5.116217 13 6 0 -0.055248 9.193683 4.184282 14 6 0 -1.352904 8.342865 4.379060 15 6 0 -1.366162 7.118965 3.456169 16 6 0 -1.476039 7.894210 5.808496 17 6 0 -2.183965 7.277355 8.050533 18 6 0 -0.864696 7.031785 7.769193 19 6 0 2.980426 4.692421 11.260084 20 6 0 0.122872 6.437169 8.679379 21 6 0 -0.115386 6.360274 10.059253 22 6 0 0.815465 5.786628 10.908685 23 6 0 2.015174 5.282117 10.387267 24 6 0 2.268689 5.360145 9.011575 25 6 0 1.328052 5.933155 8.170867 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185421 9.289384 1.978349 28 6 0 1.299988 9.719849 0.665842 29 6 0 0.336208 10.505669 0.054437 30 6 0 -0.782282 10.869043 0.796882 31 6 0 -0.894950 10.438598 2.108466 32 1 0 4.000107 11.862387 6.079611 33 1 0 0.813061 12.606179 3.508452 34 1 0 0.897911 7.979764 5.329480 35 1 0 -2.211507 8.977340 4.142493 36 1 0 -2.733960 7.070004 8.957328 37 1 0 -1.029273 6.766948 10.479614 38 1 0 0.623744 5.734111 11.974931 39 1 0 3.197071 4.969511 8.608825 40 1 0 1.518903 5.987262 7.104935 41 1 0 1.958326 8.675353 2.423474 42 1 0 0.459789 10.823366 -0.974724 43 1 0 -1.569053 11.481934 0.371089 44 1 0 -0.941550 11.084407 4.839245 45 1 0 -0.251310 10.109640 6.148737 46 1 0 -0.485289 6.498880 3.638158 47 1 0 -2.260637 6.517200 3.635757 48 1 0 -1.365685 7.427312 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441391 3.879048 5.595335 2.844281 0.000000 6 N 5.931243 5.179517 6.185456 3.081462 1.348543 7 N 7.626794 5.319519 5.638921 4.495713 2.190271 8 N 2.553702 5.260921 7.401869 2.757459 4.375178 9 N 9.342805 12.683417 13.135878 9.004150 10.161687 10 C 7.211649 5.837828 6.159975 4.060485 2.081029 11 C 6.590650 4.012432 5.246340 3.808659 1.344522 12 C 4.083915 3.009983 5.825426 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712547 3.806204 5.595031 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333867 9.519655 4.973066 5.919756 18 C 2.540638 6.346785 8.770157 4.068364 5.337646 19 C 8.183165 11.567598 12.236831 7.970187 9.162861 20 C 3.979676 7.629914 9.467178 4.744726 6.048309 21 C 4.695248 8.721905 10.824733 6.068916 7.046812 22 C 6.069246 9.946386 11.620032 6.954912 7.955410 23 C 6.759228 10.210638 11.198753 6.757106 7.996386 24 C 6.292591 9.301329 9.893008 5.599134 7.132003 25 C 4.977814 7.982394 8.956426 4.461163 6.108902 26 C 5.260879 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670763 29 C 7.835390 3.614981 2.350891 4.945814 5.143076 30 C 6.922490 2.342247 3.607710 4.796000 4.704775 31 C 5.602183 1.352672 4.066159 3.684594 3.674992 32 H 7.998997 6.912945 6.801778 4.784025 3.123134 33 H 6.771957 3.404825 5.057468 4.299516 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240280 35 H 2.843564 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244510 10.599482 6.036818 6.843488 37 H 4.419105 8.734610 11.356649 6.573142 7.301743 38 H 6.765908 10.809667 12.669606 7.977222 8.806523 39 H 7.118195 9.739922 9.729629 5.785958 7.456374 40 H 4.922001 7.361023 7.944946 3.610116 5.607089 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112031 43 H 7.364211 2.554670 4.507669 5.765411 5.434787 44 H 4.146802 2.310692 6.149884 3.359350 2.072128 45 H 3.494273 3.840549 6.765634 2.719231 2.043495 46 H 4.204408 4.648734 5.471387 2.622364 5.176810 47 H 3.462210 4.386495 6.569984 3.940044 5.954572 48 H 4.608837 3.468012 4.877591 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442325 6.430794 0.000000 9 N 9.176379 11.265822 7.627323 0.000000 10 C 1.320824 1.357194 5.736151 9.952873 0.000000 11 C 2.201438 1.321502 5.663098 11.335837 2.085608 12 C 2.431695 3.599831 3.369527 10.035430 3.470162 13 C 3.293630 4.409103 2.965390 10.001753 4.286426 14 C 4.606402 5.891173 2.475586 10.044272 5.723955 15 C 5.734114 6.925396 3.169172 10.357326 6.776802 16 C 4.710965 6.426966 1.304380 8.888125 5.982039 17 C 6.029217 8.036139 2.305425 7.756020 7.344984 18 C 5.241763 7.365720 1.377540 6.858430 6.547680 19 C 8.243813 10.390876 6.482208 1.162479 9.105172 20 C 5.630248 7.867188 2.461140 5.389747 6.854087 21 C 6.547424 8.799035 3.730687 4.829850 7.727825 22 C 7.270569 9.521320 4.875022 3.508335 8.343750 23 C 7.190358 9.401644 5.085704 2.591206 8.170482 24 C 6.363462 8.533019 4.248316 3.508902 7.345094 25 C 5.530826 7.726979 2.867744 4.831009 6.645735 26 C 4.018069 4.363503 4.421553 11.335314 4.647515 27 C 4.390313 4.473172 5.177616 11.501023 4.770024 28 C 5.474341 5.047074 6.526875 12.814195 5.615340 29 C 6.166010 5.501313 7.202011 13.905228 6.287932 30 C 5.907623 5.408155 6.683547 13.778272 6.194963 31 C 4.902426 4.858704 5.358713 12.559587 5.424185 32 H 2.100209 2.150289 6.357000 9.658102 1.081901 33 H 3.230214 2.148926 6.155773 12.279141 3.145715 34 H 3.253735 5.037944 1.905805 8.155854 4.394673 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899150 8.925824 3.349426 7.712846 8.199216 37 H 6.919606 9.124987 4.072021 5.633692 8.124357 38 H 8.103919 10.335532 5.833613 3.490935 9.145868 39 H 6.619735 8.676844 4.888208 3.492330 7.480772 40 H 5.115356 7.205842 2.520775 5.645355 6.206872 41 H 4.181887 4.544961 4.920267 10.692400 4.576214 42 H 7.113266 6.226655 8.275346 14.906665 7.112545 43 H 6.704508 6.077645 7.445160 14.691758 6.963778 44 H 3.259602 3.955544 4.080059 10.965153 4.116279 45 H 2.520741 4.186082 2.760404 9.208927 3.749353 46 H 5.634847 6.959448 2.985555 9.629295 6.662825 47 H 6.634149 7.914830 3.468626 10.540053 7.738669 48 H 6.076898 6.932245 4.175803 11.318455 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379858 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883197 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206961 4.782687 4.811616 3.912248 4.669269 18 C 6.669425 4.379719 4.263871 3.667461 4.342953 19 C 10.374498 8.959073 8.918725 8.913584 9.256459 20 C 7.386165 5.359539 5.275983 4.929740 5.473938 21 C 8.379383 6.405337 6.522815 6.142207 6.763193 22 C 9.258857 7.483801 7.588397 7.339766 7.878745 23 C 9.256723 7.670923 7.619976 7.537286 7.927646 24 C 8.367843 6.824733 6.587826 6.593386 6.867905 25 C 7.390207 5.626447 5.332675 5.231828 5.558175 26 C 3.299746 2.514497 1.523586 2.534748 2.994842 27 C 3.724046 3.582629 2.532698 3.619725 3.661318 28 C 4.385388 4.722796 3.806959 4.766751 4.653910 29 C 4.687415 5.081946 4.350881 5.121835 5.093094 30 C 4.351609 4.392888 3.848361 4.420315 4.634200 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628246 7.627539 33 H 1.081162 2.855913 3.585504 4.860578 5.904343 34 H 4.397159 2.661771 1.921872 2.470082 3.062074 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125460 5.740514 5.870901 4.948538 5.668865 37 H 8.625133 6.561802 6.816815 6.309120 7.040326 38 H 10.098529 8.346808 8.551251 8.271033 8.857023 39 H 8.614994 7.279922 6.928044 7.069137 7.210625 40 H 6.837127 5.136376 4.614034 4.607226 4.787259 41 H 4.018573 3.823988 2.724626 3.859936 3.813269 42 H 5.519596 6.129948 5.434746 6.172661 6.057185 43 H 4.996910 5.073693 4.697673 5.095519 5.347371 44 H 2.718990 1.091202 2.188457 2.810166 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068709 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707050 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749205 10.281014 6.755767 27 C 4.868255 7.229969 6.544738 10.512122 7.359888 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983921 8.545613 12.897762 9.538755 30 C 5.869174 8.214645 7.958923 12.719561 9.088155 31 C 4.527891 6.852969 6.606899 11.479948 7.760431 32 H 6.768169 7.946685 7.060858 8.904238 7.157146 33 H 5.721262 7.616366 7.214059 11.287730 8.079080 34 H 2.423307 4.170787 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825936 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066135 4.646251 2.673963 3.406732 39 H 6.183338 5.881614 4.632053 2.674488 3.407301 40 H 3.779799 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746492 6.893091 42 H 7.638027 10.050815 9.622183 13.915194 10.609144 43 H 6.515045 8.776700 8.662094 13.614898 9.866101 44 H 3.376757 5.133188 5.001424 9.872515 6.121801 45 H 2.554184 3.920947 3.532040 8.118882 4.475623 46 H 2.763856 4.791719 4.182509 8.565525 5.078147 47 H 2.689340 4.480398 4.393033 9.430214 5.579037 48 H 3.434342 5.703698 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029964 9.070148 9.021931 7.912595 6.702597 27 C 8.693262 9.599847 9.351823 8.128878 7.044991 28 C 10.076021 10.982751 10.710325 9.465551 8.406262 29 C 10.839031 11.845410 11.699223 10.509102 9.368462 30 C 10.323045 11.429449 11.446178 10.350727 9.120973 31 C 8.969697 10.100010 10.178245 9.135218 7.873592 32 H 7.940282 8.389085 8.111462 7.339848 6.831473 33 H 9.098700 10.063286 10.119539 9.214566 8.156751 34 H 5.101007 5.995346 5.840102 4.722209 3.528046 35 H 6.800795 8.069979 8.397423 7.540836 6.166306 36 H 2.928290 4.248913 5.272148 5.287064 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036020 8.656748 7.381734 6.399173 42 H 11.916319 12.911647 12.736542 11.525843 10.407203 43 H 11.054640 12.213245 12.312930 11.263328 10.000935 44 H 7.088615 8.245706 8.555077 7.776962 6.541116 45 H 5.419258 6.517940 6.812273 6.091299 4.901675 46 H 6.433234 7.420231 7.299541 6.144486 4.914641 47 H 6.774071 7.930424 8.086463 7.124113 5.812660 48 H 7.825989 8.928259 8.927682 7.816093 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616949 5.600281 6.417945 7.181057 7.194804 33 H 3.148159 3.671647 4.080249 4.070596 3.593796 34 H 3.193329 3.609411 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294816 8.306223 9.593913 10.024530 9.210571 37 H 8.335432 9.139970 10.509767 11.159162 10.518720 38 H 10.049563 10.624834 12.009950 12.843233 12.381163 39 H 8.134073 8.165246 9.447519 10.583532 10.567222 40 H 5.881356 6.107135 7.445942 8.457204 8.301733 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321367 3.651459 4.732496 5.438040 5.221052 47 H 4.004022 4.723063 5.635193 5.956286 5.402156 48 H 2.662843 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462102 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026040 4.972631 0.000000 35 H 2.829464 7.117589 4.766392 3.474561 0.000000 36 H 7.850879 8.751905 8.539370 5.213390 5.205144 37 H 9.141945 8.403463 9.278357 5.631060 6.814881 38 H 11.035659 9.149338 10.906073 7.019982 8.938918 39 H 9.429221 7.386036 9.487676 5.010176 8.078585 40 H 7.113774 6.459470 7.565908 2.740061 5.624286 41 H 3.368894 5.262452 4.235588 3.170677 4.520368 42 H 3.389605 7.960971 4.837570 6.929719 6.060490 43 H 2.135754 7.984205 4.096516 6.552614 4.572661 44 H 2.806491 5.154002 2.676838 3.641806 2.556949 45 H 4.104421 4.599070 3.786383 2.555046 3.024812 46 H 4.246076 7.405854 6.245130 2.639475 3.062180 47 H 4.424373 8.587222 6.821986 3.870945 2.512267 48 H 3.062524 7.870426 5.725292 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305461 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301639 4.959095 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801655 10.082774 7.316168 5.416179 42 H 11.087534 12.242290 13.914775 11.558751 9.475785 43 H 9.723458 11.167127 13.133734 11.532037 9.223425 44 H 6.023850 7.103654 9.055044 8.290348 6.096562 45 H 4.826088 5.525876 7.338631 6.660652 4.587152 46 H 5.803126 6.868281 8.444916 6.372305 4.036964 47 H 5.371104 6.958233 8.858595 7.544092 5.157612 48 H 6.700431 8.105736 9.917368 8.081577 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490522 6.393202 6.056329 4.762126 4.404014 47 H 4.891513 6.870248 5.982050 4.903851 4.822664 48 H 3.550620 5.129055 4.541985 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593963965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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 4.00D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2841 2413. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1505. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000092 0.000000628 0.000000215 2 9 0.000000338 0.000001061 0.000000623 3 9 -0.000000278 0.000000465 -0.000000079 4 8 -0.000000123 -0.000000020 -0.000000017 5 7 0.000000753 -0.000000143 0.000000585 6 7 0.000000466 -0.000000465 0.000000013 7 7 0.000001159 -0.000000281 0.000000513 8 7 -0.000000278 0.000000059 -0.000000135 9 7 -0.000000427 -0.000002055 -0.000001100 10 6 0.000000843 -0.000000755 0.000000455 11 6 0.000000581 -0.000000328 0.000000546 12 6 0.000000486 0.000000290 0.000000420 13 6 -0.000000022 0.000000351 0.000000099 14 6 -0.000000193 0.000000626 0.000000106 15 6 -0.000000548 0.000000810 -0.000000098 16 6 0.000000058 0.000000326 0.000000176 17 6 -0.000000089 0.000000145 0.000000086 18 6 -0.000000046 -0.000000073 -0.000000366 19 6 -0.000000473 -0.000001667 -0.000001022 20 6 -0.000000208 -0.000000557 -0.000000357 21 6 -0.000000114 -0.000000721 -0.000000303 22 6 -0.000000185 -0.000001125 -0.000000528 23 6 -0.000000244 -0.000001368 -0.000000715 24 6 -0.000000416 -0.000001121 -0.000000734 25 6 -0.000000400 -0.000000712 -0.000000614 26 6 0.000000013 0.000000565 0.000000202 27 6 -0.000000228 0.000000441 0.000000132 28 6 -0.000000171 0.000000630 0.000000152 29 6 -0.000000041 0.000000984 0.000000331 30 6 0.000000087 0.000001137 0.000000588 31 6 0.000000232 0.000000868 0.000000510 32 1 0.000000924 -0.000001013 0.000000252 33 1 0.000000838 0.000000262 0.000000661 34 1 -0.000000118 -0.000000116 -0.000000192 35 1 -0.000000013 0.000000858 0.000000337 36 1 -0.000000058 0.000000132 0.000000043 37 1 0.000000043 -0.000000600 -0.000000188 38 1 -0.000000085 -0.000001269 -0.000000539 39 1 -0.000000579 -0.000001271 -0.000000936 40 1 -0.000000464 -0.000000581 -0.000000549 41 1 -0.000000252 0.000000142 -0.000000144 42 1 -0.000000050 0.000001144 0.000000389 43 1 0.000000248 0.000001407 0.000000710 44 1 0.000000596 0.000000408 0.000000621 45 1 0.000000465 0.000000016 0.000000289 46 1 -0.000000692 0.000000534 -0.000000290 47 1 -0.000000676 0.000000982 -0.000000114 48 1 -0.000000574 0.000000968 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000599 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 0.000000043 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= -4.09D-12 DEPred=-9.63D-12 R= 4.25D-01 Trust test= 4.25D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.21512750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971154D-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 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 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 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.326426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976628 6.695425 2 9 0 -1.994689 10.815166 2.800201 3 9 0 2.387062 9.360027 -0.035995 4 8 0 1.081029 8.426382 4.479690 5 7 0 1.111811 11.204129 5.090489 6 7 0 2.122534 10.931641 5.940640 7 7 0 2.691133 12.623230 4.552734 8 7 0 -0.489728 7.380873 6.490463 9 7 0 3.765544 4.212367 11.970362 10 6 0 3.042687 11.807409 5.578804 11 6 0 1.467824 12.209635 4.271983 12 6 0 -0.110346 10.433942 5.116214 13 6 0 -0.055251 9.193687 4.184281 14 6 0 -1.352908 8.342872 4.379064 15 6 0 -1.366172 7.118972 3.456173 16 6 0 -1.476041 7.894217 5.808500 17 6 0 -2.183968 7.277351 8.050534 18 6 0 -0.864698 7.031787 7.769194 19 6 0 2.980432 4.692429 11.260084 20 6 0 0.122871 6.437171 8.679381 21 6 0 -0.115406 6.360231 10.059249 22 6 0 0.815446 5.786587 10.908680 23 6 0 2.015178 5.282123 10.387268 24 6 0 2.268712 5.360196 9.011582 25 6 0 1.328073 5.933202 8.170874 26 6 0 0.069018 9.646631 2.734898 27 6 0 1.185414 9.289379 1.978346 28 6 0 1.299979 9.719839 0.665837 29 6 0 0.336201 10.505661 0.054432 30 6 0 -0.782286 10.869041 0.796880 31 6 0 -0.894953 10.438600 2.108465 32 1 0 4.000113 11.862371 6.079628 33 1 0 0.813098 12.606157 3.508428 34 1 0 0.897908 7.979769 5.329481 35 1 0 -2.211510 8.977350 4.142500 36 1 0 -2.733964 7.069998 8.957328 37 1 0 -1.029312 6.766866 10.479606 38 1 0 0.623708 5.734035 11.974921 39 1 0 3.197112 4.969598 8.608836 40 1 0 1.518941 5.987343 7.104947 41 1 0 1.958317 8.675345 2.423471 42 1 0 0.459780 10.823355 -0.974729 43 1 0 -1.569056 11.481934 0.371086 44 1 0 -0.941543 11.084419 4.839240 45 1 0 -0.251311 10.109649 6.148734 46 1 0 -0.485300 6.498885 3.638160 47 1 0 -2.260648 6.517209 3.635764 48 1 0 -1.365699 7.427319 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916359 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441400 3.879053 5.595339 2.844275 0.000000 6 N 5.931243 5.179522 6.185476 3.081465 1.348543 7 N 7.626804 5.319530 5.638917 4.495698 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375173 9 N 9.342806 12.683418 13.135875 9.004150 10.161678 10 C 7.211652 5.837837 6.159991 4.060479 2.081029 11 C 6.590664 4.012441 5.246327 3.808642 1.344522 12 C 4.083926 3.009983 5.825427 2.419676 1.444825 13 C 4.031224 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874924 2.437448 3.842883 15 C 3.712541 3.806203 5.595027 2.957313 5.049742 16 C 1.734623 4.225021 7.157534 2.930451 4.262398 17 C 1.713046 6.333873 9.519654 4.973068 5.919764 18 C 2.540639 6.346789 8.770155 4.068364 5.337648 19 C 8.183166 11.567599 12.236828 7.970187 9.162853 20 C 3.979676 7.629918 9.467176 4.744727 6.048308 21 C 4.695247 8.721922 10.824744 6.068931 7.046842 22 C 6.069245 9.946401 11.620041 6.954924 7.955435 23 C 6.759229 10.210641 11.198750 6.757106 7.996380 24 C 6.292593 9.301319 9.892993 5.599119 7.131967 25 C 4.977817 7.982383 8.956410 4.461145 6.108863 26 C 5.260882 2.372472 3.623992 2.357430 3.010320 27 C 6.418401 3.621675 2.346598 2.648089 3.654739 28 C 7.588177 4.075548 1.343050 4.033167 4.670767 29 C 7.835392 3.614981 2.350891 4.945814 5.143082 30 C 6.922494 2.342247 3.607710 4.796000 4.704781 31 C 5.602188 1.352672 4.066159 3.684594 3.674997 32 H 7.998996 6.912954 6.801802 4.784023 3.123134 33 H 6.771977 3.404835 5.057436 4.299494 2.134907 34 H 4.096822 4.775337 5.736813 0.977314 3.240273 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244516 10.599481 6.036820 6.843498 37 H 4.419103 8.734640 11.356671 6.573168 7.301801 38 H 6.765906 10.809689 12.669623 7.977241 8.806565 39 H 7.118198 9.739902 9.729601 5.785932 7.456314 40 H 4.922006 7.360999 7.944916 3.610077 5.607018 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112037 43 H 7.364215 2.554670 4.507669 5.765411 5.434793 44 H 4.146819 2.310691 6.149882 3.359350 2.072128 45 H 3.494282 3.840546 6.765635 2.719232 2.043494 46 H 4.204402 4.648732 5.471381 2.622366 5.176808 47 H 3.462200 4.386494 6.569980 3.940045 5.954571 48 H 4.608831 3.468009 4.877589 3.358153 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442316 6.430784 0.000000 9 N 9.176365 11.265798 7.627324 0.000000 10 C 1.320824 1.357194 5.736139 9.952848 0.000000 11 C 2.201438 1.321502 5.663091 11.335822 2.085608 12 C 2.431694 3.599831 3.369528 10.035431 3.470161 13 C 3.293634 4.409098 2.965390 10.001754 4.286426 14 C 4.606402 5.891171 2.475586 10.044273 5.723953 15 C 5.734116 6.925390 3.169174 10.357330 6.776801 16 C 4.710960 6.426963 1.304380 8.888125 5.982034 17 C 6.029215 8.036145 2.305425 7.756022 7.344983 18 C 5.241757 7.365717 1.377540 6.858431 6.547673 19 C 8.243800 10.390854 6.482208 1.162479 9.105149 20 C 5.630240 7.867179 2.461140 5.389748 6.854075 21 C 6.547450 8.799064 3.730691 4.829850 7.727851 22 C 7.270590 9.521341 4.875025 3.508335 8.343768 23 C 7.190346 9.401626 5.085705 2.591206 8.170462 24 C 6.363415 8.532962 4.248314 3.508902 7.345036 25 C 5.530777 7.726923 2.867740 4.831009 6.645677 26 C 4.018080 4.363503 4.421553 11.335314 4.647523 27 C 4.390329 4.473167 5.177615 11.501021 4.770035 28 C 5.474359 5.047074 6.526874 12.814193 5.615356 29 C 6.166027 5.501320 7.202010 13.905226 6.287949 30 C 5.907636 5.408166 6.683547 13.778272 6.194978 31 C 4.902436 4.858711 5.358713 12.559587 5.424196 32 H 2.100209 2.150289 6.356987 9.658071 1.081901 33 H 3.230214 2.148926 6.155768 12.279128 3.145715 34 H 3.253732 5.037929 1.905804 8.155854 4.394663 35 H 5.082962 6.123451 3.320573 10.941009 6.138305 36 H 6.899149 8.925834 3.349426 7.712849 8.199218 37 H 6.919660 9.125050 4.072029 5.633691 8.124414 38 H 8.103958 10.335576 5.833618 3.490935 9.145908 39 H 6.619663 8.676754 4.888204 3.492330 7.480681 40 H 5.115273 7.205750 2.520767 5.645355 6.206777 41 H 4.181903 4.544950 4.920265 10.692397 4.576222 42 H 7.113284 6.226663 8.275345 14.906664 7.112564 43 H 6.704520 6.077659 7.445161 14.691758 6.963795 44 H 3.259599 3.955548 4.080064 10.965157 4.116279 45 H 2.520736 4.186082 2.760405 9.208931 3.749350 46 H 5.634850 6.959438 2.985558 9.629301 6.662823 47 H 6.634150 7.914825 3.468628 10.540057 7.738667 48 H 6.076904 6.932242 4.175805 11.318460 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379850 1.552341 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883190 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965566 2.518999 1.503243 2.479218 17 C 7.206972 4.782698 4.811620 3.912248 4.669264 18 C 6.669426 4.379727 4.263873 3.667462 4.342952 19 C 10.374484 8.959074 8.918726 8.913585 9.256463 20 C 7.386162 5.359545 5.275986 4.929740 5.473938 21 C 8.379414 6.405368 6.522832 6.142212 6.763188 22 C 9.258881 7.483826 7.588411 7.339771 7.878742 23 C 9.256713 7.670926 7.619977 7.537287 7.927649 24 C 8.367798 6.824713 6.587814 6.593384 6.867914 25 C 7.390161 5.626425 5.332661 5.231825 5.558185 26 C 3.299739 2.514497 1.523586 2.534748 2.994840 27 C 3.724033 3.582629 2.532698 3.619724 3.661315 28 C 4.385378 4.722797 3.806959 4.766750 4.653906 29 C 4.687412 5.081947 4.350881 5.121834 5.093091 30 C 4.351612 4.392888 3.848361 4.420315 4.634197 31 C 3.660614 3.108405 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211544 6.628244 7.627540 33 H 1.081162 2.855914 3.585492 4.860574 5.904333 34 H 4.397144 2.661771 1.921872 2.470083 3.062076 35 H 4.899177 2.735812 2.167488 1.093491 2.153882 36 H 8.125474 5.740526 5.870905 4.948537 5.668858 37 H 8.625196 6.561853 6.816844 6.309130 7.040317 38 H 10.098573 8.346845 8.551272 8.271039 8.857017 39 H 8.614921 7.279886 6.928021 7.069132 7.210638 40 H 6.837047 5.136329 4.614002 4.607219 4.787276 41 H 4.018555 3.823989 2.724626 3.859935 3.813266 42 H 5.519593 6.129949 5.434746 6.172661 6.057181 43 H 4.996917 5.073692 4.697673 5.095519 5.347369 44 H 2.718996 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068697 4.220178 2.783011 2.168403 1.092503 47 H 6.834470 4.707050 3.511151 2.170146 1.092913 48 H 5.862973 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430719 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719460 3.025722 2.501354 3.715882 1.402402 22 C 5.975353 4.403165 3.772238 2.451087 2.423364 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942211 3.762446 2.451167 2.423812 25 C 4.158058 3.762399 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749207 10.281014 6.755769 27 C 4.868254 7.229969 6.544738 10.512121 7.359888 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983923 8.545613 12.897761 9.538755 30 C 5.869175 8.214648 7.958925 12.719561 9.088157 31 C 4.527893 6.852973 6.606901 11.479948 7.760434 32 H 6.768162 7.946680 7.060846 8.904209 7.157130 33 H 5.721264 7.616383 7.214064 11.287719 8.079081 34 H 2.423306 4.170788 3.155574 7.093346 3.768570 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215238 6.603774 2.939257 37 H 4.825942 2.737557 2.728299 4.581537 2.162646 38 H 6.862950 5.066131 4.646251 2.673963 3.406732 39 H 6.183335 5.881619 4.632053 2.674489 3.407301 40 H 3.779796 4.033582 2.685856 4.591070 2.151789 41 H 4.885018 7.125780 6.264779 9.746490 6.893090 42 H 7.638027 10.050817 9.622184 13.915193 10.609145 43 H 6.515047 8.776704 8.662097 13.614899 9.866103 44 H 3.376765 5.133205 5.001436 9.872520 6.121810 45 H 2.554185 3.920958 3.532049 8.118887 4.475631 46 H 2.763856 4.791715 4.182508 8.565530 5.078148 47 H 2.689338 4.480389 4.393030 9.430217 5.579035 48 H 3.434342 5.703694 5.399226 10.233808 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029979 9.070161 9.021931 7.912582 6.702583 27 C 8.693275 9.599858 9.351822 8.128863 7.044975 28 C 10.076034 10.982762 10.710324 9.465537 8.406247 29 C 10.839045 11.845422 11.699222 10.509088 9.368448 30 C 10.323060 11.429462 11.446179 10.350715 9.120960 31 C 8.969713 10.100023 10.178246 9.135206 7.873580 32 H 7.940303 8.389099 8.111436 7.339781 6.831409 33 H 9.098734 10.063313 10.119531 9.214525 8.156710 34 H 5.101021 5.995357 5.840102 4.722196 3.528029 35 H 6.800800 8.069983 8.397424 7.540832 6.166302 36 H 2.928283 4.248909 5.272151 5.287072 4.290799 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084233 41 H 8.244100 9.036030 8.656746 7.381718 6.399156 42 H 11.916332 12.911659 12.736542 11.525830 10.407189 43 H 11.054656 12.213259 12.312931 11.263317 10.000923 44 H 7.088649 8.245734 8.555083 7.776947 6.541099 45 H 5.419292 6.517969 6.812279 6.091282 4.901654 46 H 6.433229 7.420227 7.299545 6.144498 4.914653 47 H 6.774057 7.930414 8.086466 7.124128 5.812676 48 H 7.825987 8.928258 8.927686 7.816101 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616960 5.600297 6.417967 7.181079 7.194823 33 H 3.148142 3.671619 4.080221 4.070577 3.593788 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294819 8.306224 9.593913 10.024532 9.210575 37 H 8.335459 9.139994 10.509791 11.159187 10.518748 38 H 10.049583 10.624852 12.009969 12.843252 12.381184 39 H 8.134049 8.165220 9.447493 10.583507 10.567199 40 H 5.881326 6.107103 7.445912 8.457176 8.301707 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051225 45 H 3.459953 4.486553 5.711445 6.135349 5.431478 46 H 3.321363 3.651454 4.732490 5.438034 5.221047 47 H 4.004021 4.723061 5.635190 5.956283 5.402154 48 H 2.662842 3.187461 3.923779 4.232156 3.844606 31 32 33 34 35 31 C 0.000000 32 H 6.462115 0.000000 33 H 3.094453 4.161893 0.000000 34 H 4.431156 5.026032 4.972614 0.000000 35 H 2.829465 7.117589 4.766397 3.474561 0.000000 36 H 7.850883 8.751901 8.539391 5.213391 5.205143 37 H 9.141974 8.403516 9.278422 5.631083 6.814891 38 H 11.035680 9.149376 10.906119 7.019999 8.938925 39 H 9.429199 7.385934 9.487608 5.010153 8.078578 40 H 7.113747 6.459369 7.565835 2.740022 5.624278 41 H 3.368894 5.262466 4.235556 3.170676 4.520368 42 H 3.389605 7.960997 4.837552 6.929719 6.060492 43 H 2.135754 7.984224 4.096516 6.552613 4.572663 44 H 2.806490 5.154002 2.676847 3.641808 2.556952 45 H 4.104420 4.599066 3.786388 2.555047 3.024807 46 H 4.246072 7.405854 6.245113 2.639479 3.062180 47 H 4.424372 8.587220 6.821980 3.870947 2.512267 48 H 3.062521 7.870432 5.725279 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305441 0.000000 38 H 4.707933 2.456661 0.000000 39 H 6.301649 4.959094 4.305496 0.000000 40 H 4.763471 4.299951 4.958049 2.472598 0.000000 41 H 8.202800 8.801678 10.082791 7.316140 5.416145 42 H 11.087535 12.242316 13.914794 11.558727 9.475758 43 H 9.723462 11.167155 13.133756 11.532016 9.223401 44 H 6.023868 7.103710 9.055085 8.290316 6.096523 45 H 4.826100 5.525933 7.338672 6.660618 4.587106 46 H 5.803121 6.868271 8.444909 6.372322 4.036988 47 H 5.371093 6.958210 8.858578 7.544115 5.157643 48 H 6.700426 8.105731 9.917365 8.081588 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986158 4.529480 0.000000 45 H 4.562594 7.194355 6.082831 1.772391 0.000000 46 H 3.490517 6.393196 6.056324 4.762128 4.404015 47 H 4.891510 6.870245 5.982049 4.903855 4.822663 48 H 3.550620 5.129051 4.541981 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595104564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000026 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2450 1406. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000017 0.000000598 0.000000204 2 9 0.000000285 0.000001076 0.000000666 3 9 -0.000000370 0.000000507 -0.000000024 4 8 -0.000000131 -0.000000010 -0.000000176 5 7 0.000000664 -0.000000103 0.000000257 6 7 0.000000756 -0.000000585 0.000000450 7 7 0.000000726 -0.000000499 0.000000452 8 7 -0.000000221 0.000000004 -0.000000087 9 7 -0.000000452 -0.000002041 -0.000001123 10 6 0.000000827 -0.000000732 0.000000295 11 6 0.000000910 0.000000146 0.000000605 12 6 0.000000411 0.000000080 0.000000377 13 6 0.000000104 0.000000309 0.000000205 14 6 -0.000000107 0.000000635 0.000000151 15 6 -0.000000540 0.000000763 -0.000000080 16 6 -0.000000134 0.000000412 -0.000000057 17 6 -0.000000006 0.000000165 -0.000000016 18 6 -0.000000192 -0.000000174 0.000000019 19 6 -0.000000386 -0.000001730 -0.000000944 20 6 -0.000000232 -0.000000504 -0.000000353 21 6 -0.000000075 -0.000000726 -0.000000393 22 6 -0.000000078 -0.000001117 -0.000000589 23 6 -0.000000392 -0.000001283 -0.000000764 24 6 -0.000000501 -0.000001134 -0.000000754 25 6 -0.000000355 -0.000000781 -0.000000511 26 6 0.000000023 0.000000560 0.000000263 27 6 -0.000000078 0.000000404 -0.000000011 28 6 -0.000000156 0.000000612 0.000000125 29 6 -0.000000019 0.000000993 0.000000368 30 6 0.000000169 0.000001125 0.000000481 31 6 0.000000096 0.000000947 0.000000443 32 1 0.000000887 -0.000001033 0.000000244 33 1 0.000000857 0.000000206 0.000000736 34 1 -0.000000182 -0.000000107 -0.000000114 35 1 -0.000000025 0.000000903 0.000000320 36 1 0.000000012 0.000000127 0.000000034 37 1 0.000000046 -0.000000537 -0.000000183 38 1 -0.000000051 -0.000001241 -0.000000539 39 1 -0.000000598 -0.000001305 -0.000000916 40 1 -0.000000491 -0.000000609 -0.000000609 41 1 -0.000000260 0.000000153 -0.000000129 42 1 -0.000000048 0.000001132 0.000000422 43 1 0.000000242 0.000001398 0.000000736 44 1 0.000000567 0.000000452 0.000000544 45 1 0.000000454 0.000000026 0.000000404 46 1 -0.000000682 0.000000542 -0.000000288 47 1 -0.000000690 0.000000982 -0.000000108 48 1 -0.000000569 0.000000995 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000042 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 1.14D-11 DEPred=-1.33D-11 R=-8.57D-01 Trust test=-8.57D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.43478407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971150D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 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D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.507097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976629 6.695423 2 9 0 -1.994689 10.815158 2.800201 3 9 0 2.387074 9.360043 -0.035989 4 8 0 1.081033 8.426379 4.479690 5 7 0 1.111802 11.204132 5.090490 6 7 0 2.122537 10.931642 5.940626 7 7 0 2.691103 12.623258 4.552739 8 7 0 -0.489727 7.380864 6.490460 9 7 0 3.765536 4.212353 11.970362 10 6 0 3.042677 11.807424 5.578793 11 6 0 1.467795 12.209655 4.271996 12 6 0 -0.110349 10.433935 5.116217 13 6 0 -0.055248 9.193683 4.184282 14 6 0 -1.352903 8.342864 4.379060 15 6 0 -1.366161 7.118964 3.456169 16 6 0 -1.476039 7.894210 5.808496 17 6 0 -2.183964 7.277355 8.050533 18 6 0 -0.864696 7.031785 7.769193 19 6 0 2.980425 4.692419 11.260084 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115385 6.360276 10.059254 22 6 0 0.815466 5.786630 10.908686 23 6 0 2.015174 5.282116 10.387268 24 6 0 2.268687 5.360142 9.011575 25 6 0 1.328051 5.933152 8.170867 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185422 9.289385 1.978349 28 6 0 1.299988 9.719849 0.665842 29 6 0 0.336208 10.505669 0.054437 30 6 0 -0.782282 10.869043 0.796882 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000108 11.862389 6.079608 33 1 0 0.813057 12.606182 3.508454 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211507 8.977339 4.142493 36 1 0 -2.733959 7.070005 8.957329 37 1 0 -1.029271 6.766953 10.479614 38 1 0 0.623745 5.734114 11.974932 39 1 0 3.197068 4.969505 8.608825 40 1 0 1.518901 5.987257 7.104935 41 1 0 1.958327 8.675353 2.423474 42 1 0 0.459789 10.823367 -0.974723 43 1 0 -1.569054 11.481933 0.371089 44 1 0 -0.941550 11.084406 4.839245 45 1 0 -0.251309 10.109639 6.148737 46 1 0 -0.485288 6.498879 3.638159 47 1 0 -2.260636 6.517199 3.635757 48 1 0 -1.365684 7.427311 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916351 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441391 3.879047 5.595335 2.844281 0.000000 6 N 5.931243 5.179516 6.185454 3.081462 1.348543 7 N 7.626793 5.319517 5.638921 4.495715 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375179 9 N 9.342804 12.683417 13.135880 9.004151 10.161689 10 C 7.211650 5.837827 6.159974 4.060485 2.081029 11 C 6.590648 4.012431 5.246342 3.808661 1.344522 12 C 4.083914 3.009983 5.825426 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712547 3.806204 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333866 9.519655 4.973067 5.919756 18 C 2.540638 6.346784 8.770157 4.068364 5.337647 19 C 8.183164 11.567598 12.236832 7.970188 9.162864 20 C 3.979676 7.629914 9.467178 4.744726 6.048310 21 C 4.695248 8.721904 10.824733 6.068916 7.046811 22 C 6.069246 9.946386 11.620032 6.954912 7.955411 23 C 6.759228 10.210638 11.198754 6.757107 7.996388 24 C 6.292591 9.301330 9.893010 5.599136 7.132007 25 C 4.977814 7.982395 8.956428 4.461165 6.108905 26 C 5.260879 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922490 2.342247 3.607710 4.796000 4.704774 31 C 5.602183 1.352672 4.066159 3.684594 3.674991 32 H 7.998998 6.912944 6.801775 4.784025 3.123134 33 H 6.771955 3.404824 5.057473 4.299519 2.134907 34 H 4.096822 4.775337 5.736814 0.977314 3.240280 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244509 10.599482 6.036818 6.843489 37 H 4.419105 8.734608 11.356648 6.573141 7.301741 38 H 6.765908 10.809666 12.669606 7.977221 8.806523 39 H 7.118195 9.739924 9.729632 5.785961 7.456380 40 H 4.922001 7.361024 7.944949 3.610119 5.607094 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112030 43 H 7.364210 2.554670 4.507669 5.765411 5.434786 44 H 4.146800 2.310692 6.149884 3.359350 2.072127 45 H 3.494273 3.840550 6.765633 2.719231 2.043495 46 H 4.204408 4.648734 5.471388 2.622364 5.176811 47 H 3.462211 4.386494 6.569984 3.940044 5.954572 48 H 4.608838 3.468012 4.877591 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442326 6.430796 0.000000 9 N 9.176383 11.265827 7.627323 0.000000 10 C 1.320824 1.357194 5.736153 9.952878 0.000000 11 C 2.201438 1.321502 5.663100 11.335841 2.085608 12 C 2.431695 3.599830 3.369527 10.035430 3.470162 13 C 3.293629 4.409103 2.965390 10.001754 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723955 15 C 5.734113 6.925396 3.169172 10.357325 6.776802 16 C 4.710966 6.426967 1.304380 8.888125 5.982040 17 C 6.029218 8.036139 2.305425 7.756020 7.344985 18 C 5.241765 7.365722 1.377540 6.858430 6.547682 19 C 8.243817 10.390881 6.482207 1.162479 9.105177 20 C 5.630250 7.867190 2.461140 5.389747 6.854090 21 C 6.547425 8.799036 3.730687 4.829850 7.727827 22 C 7.270571 9.521322 4.875022 3.508335 8.343752 23 C 7.190361 9.401648 5.085704 2.591206 8.170486 24 C 6.363466 8.533025 4.248316 3.508902 7.345101 25 C 5.530831 7.726984 2.867744 4.831009 6.645741 26 C 4.018067 4.363503 4.421553 11.335315 4.647514 27 C 4.390311 4.473172 5.177617 11.501024 4.770023 28 C 5.474338 5.047074 6.526875 12.814196 5.615339 29 C 6.166008 5.501313 7.202011 13.905229 6.287930 30 C 5.907621 5.408154 6.683547 13.778273 6.194961 31 C 4.902425 4.858703 5.358713 12.559587 5.424183 32 H 2.100209 2.150289 6.357002 9.658109 1.081901 33 H 3.230214 2.148926 6.155773 12.279144 3.145715 34 H 3.253735 5.037946 1.905806 8.155855 4.394674 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899151 8.925824 3.349426 7.712845 8.199218 37 H 6.919606 9.124985 4.072021 5.633692 8.124356 38 H 8.103920 10.335532 5.833613 3.490935 9.145869 39 H 6.619742 8.676853 4.888209 3.492330 7.480780 40 H 5.115362 7.205850 2.520775 5.645355 6.206879 41 H 4.181885 4.544962 4.920268 10.692401 4.576213 42 H 7.113264 6.226654 8.275346 14.906666 7.112543 43 H 6.704506 6.077644 7.445160 14.691758 6.963777 44 H 3.259602 3.955543 4.080058 10.965154 4.116279 45 H 2.520742 4.186082 2.760404 9.208927 3.749354 46 H 5.634846 6.959450 2.985555 9.629294 6.662826 47 H 6.634149 7.914830 3.468626 10.540052 7.738669 48 H 6.076897 6.932246 4.175803 11.318454 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206960 4.782686 4.811616 3.912248 4.669269 18 C 6.669426 4.379719 4.263871 3.667461 4.342953 19 C 10.374501 8.959073 8.918726 8.913584 9.256459 20 C 7.386166 5.359539 5.275984 4.929740 5.473938 21 C 8.379382 6.405336 6.522815 6.142207 6.763193 22 C 9.258857 7.483801 7.588397 7.339766 7.878745 23 C 9.256726 7.670923 7.619977 7.537286 7.927646 24 C 8.367848 6.824735 6.587828 6.593386 6.867905 25 C 7.390211 5.626449 5.332677 5.231828 5.558175 26 C 3.299747 2.514497 1.523586 2.534748 2.994842 27 C 3.724048 3.582629 2.532698 3.619725 3.661318 28 C 4.385390 4.722796 3.806959 4.766751 4.653910 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420315 4.634200 31 C 3.660611 3.108406 2.562015 3.123686 3.613628 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585505 4.860578 5.904345 34 H 4.397161 2.661771 1.921872 2.470082 3.062074 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125459 5.740514 5.870901 4.948538 5.668865 37 H 8.625131 6.561799 6.816814 6.309120 7.040326 38 H 10.098528 8.346806 8.551250 8.271032 8.857023 39 H 8.615001 7.279925 6.928046 7.069137 7.210624 40 H 6.837133 5.136380 4.614036 4.607227 4.787258 41 H 4.018575 3.823988 2.724626 3.859937 3.813269 42 H 5.519596 6.129948 5.434746 6.172661 6.057185 43 H 4.996909 5.073693 4.697673 5.095518 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068711 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862980 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749205 10.281015 6.755768 27 C 4.868256 7.229969 6.544739 10.512123 7.359889 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214645 7.958923 12.719561 9.088156 31 C 4.527891 6.852968 6.606899 11.479948 7.760431 32 H 6.768170 7.946687 7.060860 8.904244 7.157150 33 H 5.721262 7.616365 7.214059 11.287733 8.079081 34 H 2.423307 4.170788 3.155574 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215237 6.603771 2.939255 37 H 4.825936 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632052 2.674488 3.407301 40 H 3.779800 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746493 6.893092 42 H 7.638027 10.050815 9.622184 13.915195 10.609145 43 H 6.515045 8.776699 8.662094 13.614899 9.866101 44 H 3.376756 5.133186 5.001423 9.872516 6.121800 45 H 2.554184 3.920946 3.532040 8.118883 4.475623 46 H 2.763856 4.791720 4.182509 8.565525 5.078147 47 H 2.689340 4.480398 4.393033 9.430213 5.579036 48 H 3.434342 5.703699 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029963 9.070148 9.021932 7.912596 6.702599 27 C 8.693262 9.599847 9.351824 8.128879 7.044992 28 C 10.076021 10.982752 10.710327 9.465553 8.406264 29 C 10.839031 11.845410 11.699224 10.509104 9.368463 30 C 10.323045 11.429448 11.446179 10.350728 9.120974 31 C 8.969696 10.100009 10.178246 9.135219 7.873594 32 H 7.940284 8.389088 8.111467 7.339855 6.831479 33 H 9.098699 10.063286 10.119541 9.214570 8.156755 34 H 5.101007 5.995346 5.840103 4.722210 3.528048 35 H 6.800794 8.069978 8.397423 7.540836 6.166307 36 H 2.928291 4.248913 5.272147 5.287064 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036021 8.656749 7.381736 6.399175 42 H 11.916319 12.911647 12.736543 11.525845 10.407204 43 H 11.054640 12.213245 12.312930 11.263329 10.000936 44 H 7.088614 8.245705 8.555077 7.776964 6.541117 45 H 5.419257 6.517939 6.812274 6.091301 4.901677 46 H 6.433234 7.420230 7.299541 6.144485 4.914640 47 H 6.774071 7.930424 8.086463 7.124112 5.812659 48 H 7.825989 8.928259 8.927682 7.816093 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600279 6.417943 7.181054 7.194802 33 H 3.148161 3.671651 4.080253 4.070599 3.593797 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294816 8.306224 9.593913 10.024530 9.210571 37 H 8.335431 9.139969 10.509766 11.159160 10.518719 38 H 10.049563 10.624834 12.009950 12.843232 12.381163 39 H 8.134075 8.165249 9.447522 10.583534 10.567224 40 H 5.881359 6.107138 7.445944 8.457206 8.301735 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431480 46 H 3.321367 3.651460 4.732497 5.438041 5.221052 47 H 4.004022 4.723064 5.635194 5.956286 5.402156 48 H 2.662844 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026041 4.972633 0.000000 35 H 2.829463 7.117589 4.766392 3.474561 0.000000 36 H 7.850878 8.751908 8.539368 5.213390 5.205144 37 H 9.141944 8.403463 9.278354 5.631059 6.814880 38 H 11.035658 9.149340 10.906072 7.019982 8.938918 39 H 9.429223 7.386045 9.487683 5.010178 8.078585 40 H 7.113776 6.459478 7.565914 2.740064 5.624286 41 H 3.368894 5.262450 4.235592 3.170677 4.520368 42 H 3.389605 7.960968 4.837573 6.929719 6.060490 43 H 2.135754 7.984202 4.096516 6.552614 4.572660 44 H 2.806491 5.154002 2.676836 3.641806 2.556948 45 H 4.104421 4.599071 3.786382 2.555045 3.024813 46 H 4.246076 7.405855 6.245132 2.639475 3.062180 47 H 4.424373 8.587222 6.821987 3.870945 2.512267 48 H 3.062524 7.870425 5.725294 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305462 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301638 4.959095 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801655 10.082774 7.316171 5.416182 42 H 11.087534 12.242289 13.914774 11.558754 9.475788 43 H 9.723457 11.167125 13.133733 11.532039 9.223427 44 H 6.023849 7.103651 9.055043 8.290350 6.096564 45 H 4.826087 5.525874 7.338630 6.660654 4.587155 46 H 5.803126 6.868282 8.444916 6.372304 4.036962 47 H 5.371104 6.958234 8.858596 7.544090 5.157610 48 H 6.700432 8.105736 9.917368 8.081576 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562592 7.194356 6.082833 1.772392 0.000000 46 H 3.490523 6.393203 6.056329 4.762126 4.404013 47 H 4.891513 6.870249 5.982050 4.903851 4.822664 48 H 3.550620 5.129055 4.541985 4.412030 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593317889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000027 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 3.77D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 2855 2396. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000038 0.000000580 0.000000267 2 9 0.000000326 0.000001063 0.000000635 3 9 -0.000000301 0.000000468 -0.000000054 4 8 -0.000000066 -0.000000022 -0.000000035 5 7 0.000000503 -0.000000177 0.000000522 6 7 0.000000656 -0.000000539 0.000000177 7 7 0.000001098 -0.000000458 0.000000670 8 7 -0.000000068 0.000000025 -0.000000212 9 7 -0.000000435 -0.000002047 -0.000001107 10 6 0.000000853 -0.000000548 0.000000259 11 6 0.000000851 -0.000000158 0.000000484 12 6 0.000000413 0.000000229 0.000000393 13 6 -0.000000036 0.000000322 0.000000143 14 6 -0.000000180 0.000000608 0.000000118 15 6 -0.000000559 0.000000815 -0.000000090 16 6 -0.000000201 0.000000407 0.000000112 17 6 -0.000000139 0.000000169 0.000000015 18 6 -0.000000198 -0.000000080 -0.000000181 19 6 -0.000000439 -0.000001687 -0.000000992 20 6 -0.000000183 -0.000000556 -0.000000374 21 6 -0.000000121 -0.000000720 -0.000000282 22 6 -0.000000203 -0.000001114 -0.000000521 23 6 -0.000000259 -0.000001359 -0.000000732 24 6 -0.000000394 -0.000001136 -0.000000732 25 6 -0.000000389 -0.000000716 -0.000000624 26 6 0.000000004 0.000000566 0.000000233 27 6 -0.000000154 0.000000419 0.000000072 28 6 -0.000000195 0.000000667 0.000000102 29 6 -0.000000033 0.000000960 0.000000379 30 6 0.000000138 0.000001123 0.000000550 31 6 0.000000164 0.000000929 0.000000459 32 1 0.000000869 -0.000001044 0.000000246 33 1 0.000000790 0.000000253 0.000000655 34 1 -0.000000124 -0.000000130 -0.000000174 35 1 -0.000000009 0.000000861 0.000000341 36 1 -0.000000038 0.000000145 0.000000011 37 1 0.000000057 -0.000000597 -0.000000191 38 1 -0.000000080 -0.000001260 -0.000000534 39 1 -0.000000580 -0.000001279 -0.000000942 40 1 -0.000000464 -0.000000587 -0.000000566 41 1 -0.000000251 0.000000132 -0.000000124 42 1 -0.000000055 0.000001142 0.000000405 43 1 0.000000252 0.000001402 0.000000719 44 1 0.000000585 0.000000430 0.000000620 45 1 0.000000476 0.000000005 0.000000319 46 1 -0.000000678 0.000000529 -0.000000285 47 1 -0.000000668 0.000000989 -0.000000114 48 1 -0.000000573 0.000000975 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000597 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 0.000000032 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= -1.64D-11 DEPred=-1.51D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.75087492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.015196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976627 6.695424 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387066 9.360032 -0.035993 4 8 0 1.081030 8.426380 4.479689 5 7 0 1.111808 11.204129 5.090489 6 7 0 2.122535 10.931640 5.940636 7 7 0 2.691124 12.623238 4.552736 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765543 4.212366 11.970361 10 6 0 3.042684 11.807412 5.578801 11 6 0 1.467815 12.209640 4.271988 12 6 0 -0.110347 10.433939 5.116215 13 6 0 -0.055250 9.193685 4.184282 14 6 0 -1.352907 8.342870 4.379063 15 6 0 -1.366170 7.118970 3.456171 16 6 0 -1.476041 7.894214 5.808499 17 6 0 -2.183968 7.277351 8.050533 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980431 4.692429 11.260084 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115399 6.360246 10.059250 22 6 0 0.815453 5.786602 10.908682 23 6 0 2.015177 5.282122 10.387268 24 6 0 2.268704 5.360179 9.011579 25 6 0 1.328066 5.933186 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289380 1.978348 28 6 0 1.299982 9.719843 0.665839 29 6 0 0.336204 10.505664 0.054434 30 6 0 -0.782284 10.869043 0.796881 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000111 11.862375 6.079623 33 1 0 0.813085 12.606164 3.508437 34 1 0 0.897908 7.979767 5.329480 35 1 0 -2.211510 8.977347 4.142498 36 1 0 -2.733963 7.069998 8.957327 37 1 0 -1.029299 6.766895 10.479609 38 1 0 0.623721 5.734062 11.974924 39 1 0 3.197098 4.969569 8.608832 40 1 0 1.518927 5.987315 7.104942 41 1 0 1.958320 8.675347 2.423472 42 1 0 0.459784 10.823360 -0.974726 43 1 0 -1.569054 11.481935 0.371088 44 1 0 -0.941545 11.084414 4.839242 45 1 0 -0.251310 10.109645 6.148735 46 1 0 -0.485297 6.498883 3.638158 47 1 0 -2.260645 6.517206 3.635761 48 1 0 -1.365695 7.427317 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441398 3.879051 5.595337 2.844277 0.000000 6 N 5.931244 5.179520 6.185469 3.081464 1.348543 7 N 7.626802 5.319526 5.638918 4.495704 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375174 9 N 9.342805 12.683417 13.135875 9.004149 10.161678 10 C 7.211652 5.837834 6.159985 4.060481 2.081029 11 C 6.590660 4.012438 5.246331 3.808648 1.344522 12 C 4.083923 3.009983 5.825427 2.419677 1.444825 13 C 4.031223 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712542 3.806203 5.595029 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333872 9.519654 4.973067 5.919762 18 C 2.540639 6.346787 8.770156 4.068364 5.337647 19 C 8.183165 11.567598 12.236828 7.970186 9.162854 20 C 3.979676 7.629917 9.467176 4.744726 6.048308 21 C 4.695247 8.721916 10.824739 6.068925 7.046831 22 C 6.069245 9.946395 11.620037 6.954919 7.955425 23 C 6.759229 10.210639 11.198750 6.757105 7.996380 24 C 6.292593 9.301322 9.892997 5.599124 7.131978 25 C 4.977816 7.982387 8.956415 4.461151 6.108875 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945814 5.143079 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602187 1.352672 4.066159 3.684594 3.674995 32 H 7.998997 6.912951 6.801793 4.784024 3.123134 33 H 6.771971 3.404831 5.057447 4.299502 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111166 36 H 2.447718 7.244514 10.599481 6.036819 6.843495 37 H 4.419104 8.734630 11.356663 6.573158 7.301780 38 H 6.765907 10.809681 12.669616 7.977233 8.806549 39 H 7.118197 9.739908 9.729610 5.785940 7.456333 40 H 4.922004 7.361007 7.944926 3.610090 5.607042 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146814 2.310692 6.149883 3.359350 2.072128 45 H 3.494280 3.840548 6.765634 2.719232 2.043495 46 H 4.204403 4.648732 5.471383 2.622365 5.176809 47 H 3.462203 4.386494 6.569982 3.940045 5.954571 48 H 4.608833 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430787 0.000000 9 N 9.176367 11.265803 7.627323 0.000000 10 C 1.320824 1.357194 5.736143 9.952854 0.000000 11 C 2.201438 1.321502 5.663093 11.335824 2.085608 12 C 2.431695 3.599831 3.369527 10.035428 3.470162 13 C 3.293633 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169174 10.357329 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029217 8.036144 2.305425 7.756022 7.344984 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243802 10.390859 6.482208 1.162479 9.105154 20 C 5.630242 7.867181 2.461140 5.389747 6.854078 21 C 6.547440 8.799053 3.730690 4.829850 7.727841 22 C 7.270581 9.521332 4.875024 3.508335 8.343760 23 C 7.190348 9.401630 5.085705 2.591206 8.170467 24 C 6.363429 8.532980 4.248314 3.508902 7.345054 25 C 5.530793 7.726941 2.867741 4.831009 6.645696 26 C 4.018076 4.363503 4.421553 11.335313 4.647520 27 C 4.390323 4.473169 5.177615 11.501021 4.770031 28 C 5.474352 5.047073 6.526874 12.814192 5.615350 29 C 6.166020 5.501317 7.202010 13.905226 6.287942 30 C 5.907631 5.408161 6.683547 13.778271 6.194972 31 C 4.902433 4.858708 5.358713 12.559586 5.424192 32 H 2.100209 2.150289 6.356991 9.658078 1.081901 33 H 3.230214 2.148926 6.155769 12.279130 3.145715 34 H 3.253733 5.037934 1.905804 8.155853 4.394667 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899150 8.925831 3.349426 7.712848 8.199218 37 H 6.919641 9.125027 4.072026 5.633691 8.124393 38 H 8.103943 10.335559 5.833616 3.490935 9.145892 39 H 6.619686 8.676783 4.888205 3.492330 7.480710 40 H 5.115301 7.205781 2.520770 5.645355 6.206809 41 H 4.181897 4.544954 4.920265 10.692397 4.576219 42 H 7.113277 6.226659 8.275345 14.906663 7.112556 43 H 6.704515 6.077654 7.445160 14.691757 6.963788 44 H 3.259600 3.955547 4.080062 10.965154 4.116279 45 H 2.520738 4.186082 2.760404 9.208927 3.749352 46 H 5.634849 6.959441 2.985558 9.629300 6.662824 47 H 6.634150 7.914827 3.468628 10.540057 7.738668 48 H 6.076902 6.932243 4.175805 11.318459 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206969 4.782694 4.811619 3.912248 4.669266 18 C 6.669426 4.379724 4.263872 3.667462 4.342953 19 C 10.374486 8.959072 8.918725 8.913585 9.256462 20 C 7.386162 5.359542 5.275984 4.929740 5.473939 21 C 8.379402 6.405356 6.522825 6.142210 6.763190 22 C 9.258871 7.483816 7.588405 7.339769 7.878743 23 C 9.256714 7.670923 7.619976 7.537287 7.927649 24 C 8.367812 6.824718 6.587817 6.593385 6.867912 25 C 7.390176 5.626431 5.332665 5.231826 5.558182 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619725 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420316 4.634198 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860575 5.904336 34 H 4.397149 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735812 2.167488 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668860 37 H 8.625173 6.561834 6.816834 6.309127 7.040321 38 H 10.098556 8.346831 8.551264 8.271037 8.857020 39 H 8.614944 7.279897 6.928028 7.069133 7.210634 40 H 6.837074 5.136345 4.614012 4.607222 4.787271 41 H 4.018561 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732535 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281013 6.755768 27 C 4.868255 7.229969 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846384 8.739472 29 C 6.573672 8.983923 8.545613 12.897761 9.538755 30 C 5.869175 8.214648 7.958924 12.719560 9.088156 31 C 4.527892 6.852972 6.606901 11.479947 7.760433 32 H 6.768165 7.946683 7.060850 8.904216 7.157135 33 H 5.721264 7.616378 7.214062 11.287720 8.079080 34 H 2.423306 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746489 6.893090 42 H 7.638027 10.050816 9.622184 13.915192 10.609144 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376762 5.133199 5.001431 9.872517 6.121806 45 H 2.554185 3.920955 3.532045 8.118883 4.475627 46 H 2.763856 4.791716 4.182509 8.565529 5.078148 47 H 2.689339 4.480392 4.393032 9.430217 5.579037 48 H 3.434342 5.703695 5.399226 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070155 9.021930 7.912586 6.702587 27 C 8.693270 9.599854 9.351821 8.128867 7.044980 28 C 10.076029 10.982758 10.710324 9.465541 8.406251 29 C 10.839039 11.845417 11.699222 10.509092 9.368452 30 C 10.323055 11.429456 11.446178 10.350718 9.120964 31 C 8.969707 10.100018 10.178245 9.135209 7.873584 32 H 7.940295 8.389092 8.111442 7.339802 6.831430 33 H 9.098721 10.063302 10.119532 9.214537 8.156723 34 H 5.101016 5.995353 5.840102 4.722200 3.528035 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928286 4.248911 5.272150 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244095 9.036026 8.656745 7.381723 6.399161 42 H 11.916327 12.911654 12.736541 11.525834 10.407193 43 H 11.054650 12.213254 12.312930 11.263320 10.000927 44 H 7.088636 8.245723 8.555080 7.776951 6.541104 45 H 5.419279 6.517957 6.812275 6.091286 4.901660 46 H 6.433231 7.420229 7.299545 6.144495 4.914650 47 H 6.774063 7.930419 8.086466 7.124124 5.812672 48 H 7.825988 8.928259 8.927685 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600291 6.417959 7.181071 7.194815 33 H 3.148147 3.671629 4.080230 4.070583 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294818 8.306224 9.593913 10.024531 9.210574 37 H 8.335450 9.139986 10.509782 11.159178 10.518738 38 H 10.049576 10.624845 12.009962 12.843245 12.381176 39 H 8.134057 8.165228 9.447501 10.583515 10.567206 40 H 5.881336 6.107114 7.445922 8.457185 8.301715 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723062 5.635191 5.956284 5.402154 48 H 2.662843 3.187461 3.923779 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026035 4.972620 0.000000 35 H 2.829465 7.117589 4.766395 3.474561 0.000000 36 H 7.850882 8.751904 8.539385 5.213391 5.205143 37 H 9.141964 8.403497 9.278399 5.631075 6.814888 38 H 11.035672 9.149361 10.906102 7.019992 8.938922 39 H 9.429206 7.385967 9.487630 5.010160 8.078580 40 H 7.113756 6.459403 7.565859 2.740035 5.624280 41 H 3.368894 5.262461 4.235567 3.170676 4.520368 42 H 3.389605 7.960987 4.837558 6.929719 6.060492 43 H 2.135754 7.984216 4.096515 6.552614 4.572663 44 H 2.806491 5.154002 2.676844 3.641807 2.556951 45 H 4.104420 4.599068 3.786386 2.555047 3.024809 46 H 4.246074 7.405854 6.245118 2.639478 3.062180 47 H 4.424373 8.587221 6.821982 3.870947 2.512267 48 H 3.062522 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801669 10.082784 7.316149 5.416156 42 H 11.087535 12.242307 13.914786 11.558734 9.475767 43 H 9.723461 11.167145 13.133748 11.532022 9.223409 44 H 6.023863 7.103690 9.055069 8.290326 6.096535 45 H 4.826096 5.525912 7.338657 6.660628 4.587121 46 H 5.803122 6.868276 8.444912 6.372317 4.036980 47 H 5.371096 6.958219 8.858585 7.544109 5.157633 48 H 6.700427 8.105733 9.917366 8.081585 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490519 6.393198 6.056326 4.762127 4.404015 47 H 4.891511 6.870247 5.982050 4.903853 4.822663 48 H 3.550620 5.129052 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595091829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3373 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3104 757. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000040 0.000000618 0.000000186 2 9 0.000000315 0.000001065 0.000000649 3 9 -0.000000344 0.000000497 -0.000000041 4 8 -0.000000155 -0.000000000 -0.000000125 5 7 0.000000715 -0.000000035 0.000000278 6 7 0.000000703 -0.000000593 0.000000402 7 7 0.000000738 -0.000000446 0.000000409 8 7 -0.000000228 0.000000006 -0.000000054 9 7 -0.000000448 -0.000002047 -0.000001118 10 6 0.000000816 -0.000000778 0.000000355 11 6 0.000000835 0.000000058 0.000000580 12 6 0.000000437 0.000000106 0.000000386 13 6 0.000000099 0.000000324 0.000000179 14 6 -0.000000116 0.000000623 0.000000144 15 6 -0.000000543 0.000000769 -0.000000094 16 6 -0.000000130 0.000000400 0.000000017 17 6 0.000000022 0.000000160 -0.000000011 18 6 -0.000000137 -0.000000168 -0.000000082 19 6 -0.000000361 -0.000001739 -0.000000923 20 6 -0.000000229 -0.000000505 -0.000000368 21 6 -0.000000068 -0.000000723 -0.000000400 22 6 -0.000000132 -0.000001099 -0.000000560 23 6 -0.000000391 -0.000001284 -0.000000777 24 6 -0.000000488 -0.000001127 -0.000000793 25 6 -0.000000383 -0.000000765 -0.000000522 26 6 0.000000024 0.000000563 0.000000231 27 6 -0.000000129 0.000000417 0.000000039 28 6 -0.000000145 0.000000605 0.000000134 29 6 -0.000000029 0.000000996 0.000000350 30 6 0.000000136 0.000001130 0.000000521 31 6 0.000000131 0.000000920 0.000000473 32 1 0.000000923 -0.000001030 0.000000266 33 1 0.000000869 0.000000208 0.000000746 34 1 -0.000000173 -0.000000101 -0.000000145 35 1 -0.000000018 0.000000891 0.000000322 36 1 -0.000000017 0.000000125 0.000000055 37 1 0.000000041 -0.000000550 -0.000000182 38 1 -0.000000053 -0.000001251 -0.000000535 39 1 -0.000000590 -0.000001302 -0.000000916 40 1 -0.000000484 -0.000000608 -0.000000582 41 1 -0.000000267 0.000000157 -0.000000133 42 1 -0.000000047 0.000001137 0.000000406 43 1 0.000000241 0.000001402 0.000000727 44 1 0.000000582 0.000000438 0.000000567 45 1 0.000000462 0.000000032 0.000000371 46 1 -0.000000688 0.000000542 -0.000000290 47 1 -0.000000687 0.000000977 -0.000000111 48 1 -0.000000570 0.000000985 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000597 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 0.000000031 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 2.23D-11 DEPred=-7.02D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.66975549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.897373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976630 6.695423 2 9 0 -1.994689 10.815158 2.800201 3 9 0 2.387074 9.360043 -0.035989 4 8 0 1.081033 8.426379 4.479690 5 7 0 1.111802 11.204133 5.090489 6 7 0 2.122537 10.931643 5.940626 7 7 0 2.691103 12.623259 4.552738 8 7 0 -0.489727 7.380864 6.490460 9 7 0 3.765535 4.212352 11.970362 10 6 0 3.042677 11.807426 5.578793 11 6 0 1.467795 12.209656 4.271995 12 6 0 -0.110349 10.433935 5.116217 13 6 0 -0.055248 9.193683 4.184282 14 6 0 -1.352903 8.342864 4.379061 15 6 0 -1.366161 7.118964 3.456169 16 6 0 -1.476038 7.894210 5.808496 17 6 0 -2.183964 7.277356 8.050534 18 6 0 -0.864696 7.031786 7.769193 19 6 0 2.980425 4.692418 11.260084 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115385 6.360276 10.059254 22 6 0 0.815466 5.786629 10.908686 23 6 0 2.015173 5.282115 10.387268 24 6 0 2.268687 5.360141 9.011575 25 6 0 1.328051 5.933152 8.170867 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185422 9.289385 1.978349 28 6 0 1.299988 9.719849 0.665842 29 6 0 0.336208 10.505669 0.054437 30 6 0 -0.782281 10.869043 0.796882 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000107 11.862391 6.079607 33 1 0 0.813056 12.606182 3.508453 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977339 4.142493 36 1 0 -2.733959 7.070006 8.957329 37 1 0 -1.029271 6.766952 10.479614 38 1 0 0.623745 5.734113 11.974932 39 1 0 3.197068 4.969505 8.608825 40 1 0 1.518901 5.987257 7.104935 41 1 0 1.958327 8.675353 2.423475 42 1 0 0.459789 10.823366 -0.974723 43 1 0 -1.569053 11.481933 0.371089 44 1 0 -0.941550 11.084406 4.839245 45 1 0 -0.251308 10.109639 6.148737 46 1 0 -0.485287 6.498879 3.638159 47 1 0 -2.260636 6.517199 3.635757 48 1 0 -1.365684 7.427311 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916351 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441390 3.879047 5.595334 2.844281 0.000000 6 N 5.931243 5.179516 6.185454 3.081462 1.348543 7 N 7.626793 5.319517 5.638921 4.495716 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375179 9 N 9.342805 12.683418 13.135880 9.004152 10.161691 10 C 7.211650 5.837827 6.159973 4.060486 2.081029 11 C 6.590648 4.012430 5.246341 3.808661 1.344522 12 C 4.083914 3.009983 5.825426 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712548 3.806204 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333866 9.519655 4.973066 5.919756 18 C 2.540638 6.346784 8.770157 4.068364 5.337647 19 C 8.183164 11.567598 12.236832 7.970188 9.162865 20 C 3.979676 7.629914 9.467178 4.744726 6.048311 21 C 4.695248 8.721904 10.824733 6.068916 7.046812 22 C 6.069246 9.946386 11.620032 6.954912 7.955412 23 C 6.759228 10.210639 11.198754 6.757107 7.996389 24 C 6.292591 9.301330 9.893010 5.599136 7.132008 25 C 4.977814 7.982395 8.956428 4.461165 6.108906 26 C 5.260878 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704774 31 C 5.602182 1.352672 4.066159 3.684594 3.674991 32 H 7.998997 6.912943 6.801775 4.784026 3.123134 33 H 6.771955 3.404823 5.057472 4.299519 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244509 10.599482 6.036818 6.843488 37 H 4.419105 8.734609 11.356648 6.573141 7.301742 38 H 6.765908 10.809667 12.669606 7.977221 8.806524 39 H 7.118195 9.739924 9.729631 5.785961 7.456381 40 H 4.922001 7.361024 7.944948 3.610119 5.607095 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112030 43 H 7.364210 2.554670 4.507669 5.765411 5.434785 44 H 4.146799 2.310692 6.149885 3.359350 2.072127 45 H 3.494272 3.840550 6.765633 2.719231 2.043495 46 H 4.204408 4.648734 5.471388 2.622364 5.176811 47 H 3.462211 4.386494 6.569984 3.940044 5.954572 48 H 4.608838 3.468012 4.877592 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430797 0.000000 9 N 9.176385 11.265829 7.627323 0.000000 10 C 1.320824 1.357194 5.736153 9.952880 0.000000 11 C 2.201438 1.321502 5.663100 11.335843 2.085608 12 C 2.431695 3.599830 3.369527 10.035431 3.470162 13 C 3.293629 4.409103 2.965391 10.001754 4.286426 14 C 4.606403 5.891174 2.475586 10.044272 5.723955 15 C 5.734113 6.925396 3.169171 10.357325 6.776802 16 C 4.710966 6.426967 1.304380 8.888125 5.982040 17 C 6.029218 8.036139 2.305425 7.756020 7.344985 18 C 5.241765 7.365722 1.377540 6.858430 6.547683 19 C 8.243818 10.390883 6.482207 1.162479 9.105179 20 C 5.630251 7.867191 2.461140 5.389747 6.854091 21 C 6.547426 8.799037 3.730687 4.829850 7.727828 22 C 7.270572 9.521323 4.875022 3.508335 8.343753 23 C 7.190363 9.401650 5.085704 2.591206 8.170488 24 C 6.363468 8.533027 4.248316 3.508902 7.345103 25 C 5.530832 7.726986 2.867744 4.831009 6.645742 26 C 4.018067 4.363503 4.421553 11.335315 4.647514 27 C 4.390311 4.473172 5.177617 11.501024 4.770023 28 C 5.474338 5.047074 6.526875 12.814196 5.615338 29 C 6.166008 5.501312 7.202011 13.905229 6.287929 30 C 5.907621 5.408154 6.683547 13.778273 6.194960 31 C 4.902425 4.858702 5.358713 12.559588 5.424183 32 H 2.100209 2.150289 6.357003 9.658111 1.081901 33 H 3.230214 2.148926 6.155774 12.279145 3.145715 34 H 3.253735 5.037947 1.905806 8.155855 4.394675 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899151 8.925824 3.349426 7.712845 8.199218 37 H 6.919607 9.124986 4.072021 5.633692 8.124358 38 H 8.103921 10.335534 5.833613 3.490935 9.145870 39 H 6.619743 8.676854 4.888209 3.492330 7.480782 40 H 5.115363 7.205851 2.520775 5.645355 6.206880 41 H 4.181885 4.544963 4.920268 10.692401 4.576213 42 H 7.113263 6.226653 8.275346 14.906666 7.112542 43 H 6.704506 6.077643 7.445160 14.691759 6.963776 44 H 3.259602 3.955543 4.080058 10.965154 4.116279 45 H 2.520742 4.186082 2.760404 9.208928 3.749353 46 H 5.634846 6.959450 2.985554 9.629294 6.662826 47 H 6.634149 7.914830 3.468626 10.540052 7.738670 48 H 6.076897 6.932245 4.175802 11.318454 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206960 4.782686 4.811616 3.912248 4.669269 18 C 6.669426 4.379719 4.263871 3.667461 4.342953 19 C 10.374503 8.959074 8.918726 8.913584 9.256458 20 C 7.386167 5.359539 5.275984 4.929740 5.473937 21 C 8.379383 6.405337 6.522815 6.142207 6.763193 22 C 9.258859 7.483801 7.588397 7.339766 7.878744 23 C 9.256727 7.670924 7.619977 7.537286 7.927645 24 C 8.367849 6.824735 6.587828 6.593386 6.867904 25 C 7.390212 5.626449 5.332677 5.231828 5.558174 26 C 3.299746 2.514497 1.523586 2.534748 2.994842 27 C 3.724047 3.582629 2.532698 3.619725 3.661318 28 C 4.385389 4.722796 3.806959 4.766751 4.653910 29 C 4.687415 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420315 4.634200 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628246 7.627539 33 H 1.081162 2.855913 3.585505 4.860578 5.904344 34 H 4.397161 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125459 5.740513 5.870901 4.948538 5.668865 37 H 8.625132 6.561800 6.816815 6.309120 7.040326 38 H 10.098529 8.346807 8.551250 8.271033 8.857023 39 H 8.615002 7.279925 6.928046 7.069137 7.210623 40 H 6.837134 5.136380 4.614036 4.607227 4.787257 41 H 4.018575 3.823988 2.724626 3.859937 3.813269 42 H 5.519595 6.129948 5.434746 6.172661 6.057186 43 H 4.996909 5.073693 4.697673 5.095518 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068711 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862980 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749205 10.281015 6.755768 27 C 4.868256 7.229969 6.544739 10.512123 7.359889 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214645 7.958923 12.719562 9.088156 31 C 4.527891 6.852968 6.606899 11.479949 7.760432 32 H 6.768171 7.946687 7.060861 8.904247 7.157151 33 H 5.721262 7.616365 7.214059 11.287734 8.079082 34 H 2.423307 4.170787 3.155574 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825936 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881614 4.632053 2.674488 3.407301 40 H 3.779800 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746493 6.893092 42 H 7.638027 10.050815 9.622184 13.915195 10.609145 43 H 6.515045 8.776699 8.662094 13.614899 9.866101 44 H 3.376755 5.133186 5.001423 9.872516 6.121800 45 H 2.554184 3.920946 3.532040 8.118883 4.475623 46 H 2.763856 4.791720 4.182509 8.565524 5.078146 47 H 2.689340 4.480398 4.393033 9.430212 5.579036 48 H 3.434342 5.703699 5.399226 10.233802 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029963 9.070148 9.021932 7.912596 6.702599 27 C 8.693262 9.599848 9.351824 8.128879 7.044992 28 C 10.076021 10.982752 10.710327 9.465553 8.406264 29 C 10.839031 11.845410 11.699224 10.509104 9.368463 30 C 10.323045 11.429449 11.446179 10.350728 9.120974 31 C 8.969697 10.100010 10.178246 9.135219 7.873594 32 H 7.940286 8.389090 8.111469 7.339857 6.831481 33 H 9.098700 10.063287 10.119542 9.214571 8.156755 34 H 5.101007 5.995346 5.840103 4.722211 3.528048 35 H 6.800795 8.069979 8.397423 7.540836 6.166307 36 H 2.928291 4.248913 5.272147 5.287064 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036021 8.656749 7.381736 6.399175 42 H 11.916319 12.911648 12.736543 11.525845 10.407204 43 H 11.054640 12.213245 12.312931 11.263329 10.000936 44 H 7.088614 8.245705 8.555078 7.776964 6.541117 45 H 5.419257 6.517940 6.812274 6.091301 4.901677 46 H 6.433234 7.420230 7.299540 6.144485 4.914639 47 H 6.774071 7.930424 8.086462 7.124111 5.812659 48 H 7.825989 8.928259 8.927681 7.816092 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600279 6.417942 7.181054 7.194801 33 H 3.148161 3.671651 4.080252 4.070598 3.593796 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294816 8.306223 9.593913 10.024530 9.210571 37 H 8.335431 9.139969 10.509766 11.159161 10.518719 38 H 10.049563 10.624834 12.009950 12.843233 12.381163 39 H 8.134075 8.165249 9.447521 10.583534 10.567224 40 H 5.881359 6.107138 7.445944 8.457206 8.301735 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651460 4.732497 5.438041 5.221053 47 H 4.004023 4.723064 5.635194 5.956286 5.402156 48 H 2.662844 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026042 4.972633 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850878 8.751908 8.539368 5.213390 5.205144 37 H 9.141944 8.403464 9.278355 5.631059 6.814881 38 H 11.035658 9.149342 10.906073 7.019982 8.938918 39 H 9.429223 7.386047 9.487684 5.010178 8.078585 40 H 7.113776 6.459480 7.565915 2.740064 5.624286 41 H 3.368894 5.262450 4.235592 3.170677 4.520368 42 H 3.389605 7.960968 4.837572 6.929719 6.060490 43 H 2.135754 7.984202 4.096515 6.552614 4.572661 44 H 2.806492 5.154002 2.676836 3.641806 2.556948 45 H 4.104421 4.599071 3.786383 2.555045 3.024813 46 H 4.246076 7.405855 6.245132 2.639475 3.062180 47 H 4.424373 8.587222 6.821987 3.870945 2.512267 48 H 3.062524 7.870426 5.725293 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305462 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301638 4.959095 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801655 10.082774 7.316171 5.416182 42 H 11.087534 12.242290 13.914774 11.558754 9.475787 43 H 9.723457 11.167126 13.133734 11.532039 9.223427 44 H 6.023849 7.103652 9.055043 8.290351 6.096564 45 H 4.826087 5.525874 7.338630 6.660655 4.587155 46 H 5.803126 6.868281 8.444915 6.372303 4.036962 47 H 5.371104 6.958234 8.858595 7.544090 5.157609 48 H 6.700432 8.105736 9.917368 8.081575 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562592 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393203 6.056329 4.762126 4.404013 47 H 4.891513 6.870249 5.982051 4.903851 4.822664 48 H 3.550620 5.129055 4.541985 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593203343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2841 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 2789 367. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000012 0.000000593 0.000000242 2 9 0.000000328 0.000001067 0.000000632 3 9 -0.000000306 0.000000471 -0.000000055 4 8 -0.000000095 -0.000000014 -0.000000049 5 7 0.000000582 -0.000000170 0.000000516 6 7 0.000000592 -0.000000480 0.000000137 7 7 0.000001092 -0.000000374 0.000000552 8 7 -0.000000154 0.000000014 -0.000000134 9 7 -0.000000481 -0.000002019 -0.000001149 10 6 0.000000838 -0.000000676 0.000000361 11 6 0.000000783 -0.000000213 0.000000551 12 6 0.000000459 0.000000229 0.000000397 13 6 -0.000000005 0.000000350 0.000000146 14 6 -0.000000175 0.000000619 0.000000109 15 6 -0.000000549 0.000000809 -0.000000090 16 6 -0.000000134 0.000000380 0.000000118 17 6 -0.000000078 0.000000144 0.000000040 18 6 -0.000000133 -0.000000073 -0.000000241 19 6 -0.000000217 -0.000001824 -0.000000792 20 6 -0.000000208 -0.000000547 -0.000000374 21 6 -0.000000111 -0.000000721 -0.000000355 22 6 -0.000000312 -0.000001066 -0.000000484 23 6 -0.000000363 -0.000001294 -0.000000814 24 6 -0.000000398 -0.000001114 -0.000000880 25 6 -0.000000439 -0.000000697 -0.000000593 26 6 0.000000011 0.000000555 0.000000231 27 6 -0.000000165 0.000000420 0.000000077 28 6 -0.000000183 0.000000650 0.000000110 29 6 -0.000000031 0.000000970 0.000000367 30 6 0.000000126 0.000001127 0.000000557 31 6 0.000000162 0.000000920 0.000000464 32 1 0.000000893 -0.000001026 0.000000244 33 1 0.000000813 0.000000254 0.000000659 34 1 -0.000000121 -0.000000134 -0.000000167 35 1 -0.000000014 0.000000866 0.000000337 36 1 -0.000000042 0.000000141 0.000000017 37 1 0.000000056 -0.000000607 -0.000000186 38 1 -0.000000067 -0.000001283 -0.000000515 39 1 -0.000000551 -0.000001279 -0.000000920 40 1 -0.000000454 -0.000000580 -0.000000554 41 1 -0.000000252 0.000000134 -0.000000128 42 1 -0.000000053 0.000001140 0.000000403 43 1 0.000000252 0.000001403 0.000000719 44 1 0.000000580 0.000000429 0.000000615 45 1 0.000000468 0.000000013 0.000000311 46 1 -0.000000682 0.000000533 -0.000000286 47 1 -0.000000676 0.000000984 -0.000000112 48 1 -0.000000573 0.000000978 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000042 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= -1.77D-11 DEPred=-6.90D-12 R= 2.57D+00 Trust test= 2.57D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.67440307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 -0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000030 0.000004 NO Predicted change in Energy=-1.598074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976625 6.695424 2 9 0 -1.994688 10.815167 2.800202 3 9 0 2.387061 9.360026 -0.035996 4 8 0 1.081029 8.426381 4.479689 5 7 0 1.111812 11.204128 5.090489 6 7 0 2.122536 10.931639 5.940639 7 7 0 2.691134 12.623229 4.552732 8 7 0 -0.489729 7.380873 6.490463 9 7 0 3.765546 4.212371 11.970363 10 6 0 3.042689 11.807407 5.578803 11 6 0 1.467824 12.209634 4.271983 12 6 0 -0.110346 10.433941 5.116215 13 6 0 -0.055251 9.193687 4.184282 14 6 0 -1.352909 8.342873 4.379064 15 6 0 -1.366174 7.118973 3.456172 16 6 0 -1.476042 7.894216 5.808500 17 6 0 -2.183969 7.277348 8.050533 18 6 0 -0.864698 7.031786 7.769194 19 6 0 2.980433 4.692433 11.260085 20 6 0 0.122870 6.437171 8.679381 21 6 0 -0.115408 6.360230 10.059248 22 6 0 0.815445 5.786587 10.908680 23 6 0 2.015178 5.282125 10.387268 24 6 0 2.268713 5.360199 9.011582 25 6 0 1.328074 5.933205 8.170874 26 6 0 0.069017 9.646631 2.734898 27 6 0 1.185414 9.289378 1.978346 28 6 0 1.299979 9.719839 0.665837 29 6 0 0.336201 10.505662 0.054433 30 6 0 -0.782285 10.869043 0.796881 31 6 0 -0.894952 10.438601 2.108466 32 1 0 4.000115 11.862369 6.079626 33 1 0 0.813098 12.606156 3.508429 34 1 0 0.897907 7.979768 5.329481 35 1 0 -2.211511 8.977351 4.142500 36 1 0 -2.733966 7.069994 8.957326 37 1 0 -1.029315 6.766863 10.479605 38 1 0 0.623707 5.734033 11.974921 39 1 0 3.197114 4.969604 8.608837 40 1 0 1.518942 5.987346 7.104947 41 1 0 1.958316 8.675343 2.423471 42 1 0 0.459780 10.823357 -0.974728 43 1 0 -1.569055 11.481936 0.371088 44 1 0 -0.941542 11.084418 4.839241 45 1 0 -0.251309 10.109647 6.148735 46 1 0 -0.485302 6.498885 3.638158 47 1 0 -2.260650 6.517210 3.635764 48 1 0 -1.365701 7.427321 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916360 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634438 4.241110 4.792580 0.000000 5 N 5.441403 3.879052 5.595339 2.844275 0.000000 6 N 5.931246 5.179521 6.185475 3.081466 1.348543 7 N 7.626807 5.319528 5.638917 4.495699 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375173 9 N 9.342806 12.683417 13.135875 9.004149 10.161675 10 C 7.211656 5.837836 6.159991 4.060480 2.081029 11 C 6.590666 4.012439 5.246327 3.808643 1.344522 12 C 4.083928 3.009982 5.825427 2.419676 1.444825 13 C 4.031224 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874924 2.437448 3.842884 15 C 3.712539 3.806203 5.595027 2.957313 5.049742 16 C 1.734623 4.225021 7.157534 2.930452 4.262399 17 C 1.713046 6.333874 9.519653 4.973068 5.919766 18 C 2.540639 6.346789 8.770155 4.068365 5.337648 19 C 8.183166 11.567598 12.236828 7.970186 9.162851 20 C 3.979676 7.629917 9.467176 4.744726 6.048308 21 C 4.695247 8.721922 10.824744 6.068931 7.046843 22 C 6.069245 9.946400 11.620041 6.954924 7.955434 23 C 6.759230 10.210640 11.198750 6.757105 7.996378 24 C 6.292593 9.301318 9.892992 5.599118 7.131963 25 C 4.977817 7.982382 8.956410 4.461144 6.108860 26 C 5.260882 2.372472 3.623992 2.357430 3.010320 27 C 6.418402 3.621675 2.346598 2.648089 3.654739 28 C 7.588177 4.075548 1.343050 4.033167 4.670767 29 C 7.835393 3.614981 2.350891 4.945814 5.143081 30 C 6.922495 2.342247 3.607710 4.796000 4.704780 31 C 5.602188 1.352672 4.066159 3.684594 3.674996 32 H 7.999000 6.912953 6.801801 4.784023 3.123134 33 H 6.771979 3.404833 5.057437 4.299495 2.134907 34 H 4.096823 4.775338 5.736813 0.977314 3.240273 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244517 10.599481 6.036820 6.843500 37 H 4.419103 8.734641 11.356671 6.573168 7.301803 38 H 6.765906 10.809689 12.669623 7.977241 8.806565 39 H 7.118198 9.739900 9.729600 5.785930 7.456309 40 H 4.922006 7.360998 7.944914 3.610074 5.607014 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869091 4.502731 2.595567 5.990168 6.112036 43 H 7.364216 2.554670 4.507669 5.765411 5.434792 44 H 4.146821 2.310691 6.149883 3.359350 2.072129 45 H 3.494285 3.840547 6.765635 2.719232 2.043495 46 H 4.204401 4.648732 5.471380 2.622366 5.176808 47 H 3.462198 4.386494 6.569979 3.940045 5.954571 48 H 4.608830 3.468009 4.877588 3.358153 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442316 6.430784 0.000000 9 N 9.176362 11.265795 7.627324 0.000000 10 C 1.320824 1.357194 5.736139 9.952846 0.000000 11 C 2.201438 1.321502 5.663091 11.335819 2.085608 12 C 2.431694 3.599831 3.369527 10.035428 3.470162 13 C 3.293634 4.409098 2.965390 10.001753 4.286427 14 C 4.606402 5.891171 2.475586 10.044274 5.723954 15 C 5.734117 6.925390 3.169175 10.357332 6.776802 16 C 4.710962 6.426964 1.304380 8.888126 5.982035 17 C 6.029219 8.036148 2.305425 7.756022 7.344987 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243797 10.390852 6.482208 1.162479 9.105147 20 C 5.630241 7.867179 2.461140 5.389748 6.854076 21 C 6.547451 8.799066 3.730691 4.829850 7.727853 22 C 7.270590 9.521342 4.875025 3.508336 8.343769 23 C 7.190344 9.401624 5.085705 2.591206 8.170460 24 C 6.363412 8.532959 4.248313 3.508903 7.345032 25 C 5.530775 7.726921 2.867740 4.831009 6.645675 26 C 4.018079 4.363502 4.421553 11.335313 4.647523 27 C 4.390329 4.473167 5.177614 11.501021 4.770034 28 C 5.474358 5.047072 6.526874 12.814192 5.615355 29 C 6.166026 5.501318 7.202010 13.905226 6.287947 30 C 5.907635 5.408163 6.683547 13.778271 6.194976 31 C 4.902436 4.858709 5.358713 12.559586 5.424195 32 H 2.100209 2.150289 6.356987 9.658068 1.081901 33 H 3.230214 2.148926 6.155767 12.279125 3.145715 34 H 3.253732 5.037929 1.905804 8.155853 4.394664 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899153 8.925837 3.349426 7.712850 8.199222 37 H 6.919663 9.125053 4.072029 5.633691 8.124418 38 H 8.103959 10.335577 5.833618 3.490935 9.145910 39 H 6.619658 8.676749 4.888204 3.492331 7.480676 40 H 5.115269 7.205746 2.520767 5.645355 6.206773 41 H 4.181903 4.544951 4.920265 10.692397 4.576222 42 H 7.113282 6.226660 8.275345 14.906663 7.112562 43 H 6.704518 6.077656 7.445160 14.691757 6.963792 44 H 3.259599 3.955548 4.080062 10.965154 4.116279 45 H 2.520736 4.186082 2.760404 9.208928 3.749351 46 H 5.634850 6.959438 2.985559 9.629303 6.662823 47 H 6.634150 7.914825 3.468629 10.540060 7.738668 48 H 6.076904 6.932241 4.175806 11.318461 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379850 1.552341 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883190 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965567 2.518999 1.503243 2.479218 17 C 7.206974 4.782699 4.811620 3.912248 4.669263 18 C 6.669427 4.379726 4.263873 3.667462 4.342953 19 C 10.374482 8.959072 8.918725 8.913585 9.256465 20 C 7.386161 5.359543 5.275985 4.929740 5.473939 21 C 8.379415 6.405367 6.522832 6.142212 6.763189 22 C 9.258881 7.483825 7.588410 7.339771 7.878743 23 C 9.256711 7.670923 7.619976 7.537287 7.927651 24 C 8.367794 6.824710 6.587812 6.593384 6.867916 25 C 7.390159 5.626422 5.332659 5.231825 5.558186 26 C 3.299739 2.514497 1.523586 2.534747 2.994840 27 C 3.724033 3.582630 2.532698 3.619724 3.661315 28 C 4.385378 4.722797 3.806959 4.766750 4.653906 29 C 4.687411 5.081947 4.350881 5.121834 5.093090 30 C 4.351610 4.392888 3.848361 4.420315 4.634197 31 C 3.660612 3.108405 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211544 6.628245 7.627540 33 H 1.081162 2.855914 3.585492 4.860574 5.904332 34 H 4.397144 2.661770 1.921872 2.470083 3.062077 35 H 4.899176 2.735812 2.167487 1.093491 2.153882 36 H 8.125477 5.740527 5.870906 4.948537 5.668858 37 H 8.625198 6.561854 6.816845 6.309130 7.040317 38 H 10.098574 8.346845 8.551272 8.271039 8.857018 39 H 8.614916 7.279882 6.928019 7.069132 7.210640 40 H 6.837044 5.136325 4.614000 4.607219 4.787278 41 H 4.018556 3.823989 2.724626 3.859935 3.813266 42 H 5.519592 6.129949 5.434746 6.172660 6.057181 43 H 4.996915 5.073692 4.697673 5.095519 5.347369 44 H 2.718996 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068697 4.220178 2.783011 2.168403 1.092503 47 H 6.834470 4.707050 3.511151 2.170146 1.092913 48 H 5.862972 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430719 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735074 6.607122 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227270 0.000000 21 C 4.719460 3.025722 2.501354 3.715883 1.402402 22 C 5.975354 4.403165 3.772237 2.451087 2.423365 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942212 3.762446 2.451167 2.423813 25 C 4.158058 3.762399 2.485252 3.716588 1.401812 26 C 3.860725 6.240627 5.749207 10.281013 6.755768 27 C 4.868254 7.229969 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846384 8.739472 29 C 6.573672 8.983923 8.545614 12.897761 9.538755 30 C 5.869175 8.214649 7.958925 12.719560 9.088157 31 C 4.527893 6.852973 6.606902 11.479948 7.760433 32 H 6.768164 7.946684 7.060849 8.904207 7.157131 33 H 5.721264 7.616384 7.214064 11.287716 8.079080 34 H 2.423306 4.170789 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603775 2.939257 37 H 4.825942 2.737557 2.728299 4.581537 2.162646 38 H 6.862950 5.066131 4.646251 2.673963 3.406732 39 H 6.183335 5.881619 4.632053 2.674489 3.407302 40 H 3.779796 4.033583 2.685856 4.591070 2.151789 41 H 4.885018 7.125780 6.264779 9.746489 6.893090 42 H 7.638027 10.050817 9.622184 13.915192 10.609144 43 H 6.515047 8.776705 8.662097 13.614898 9.866103 44 H 3.376764 5.133205 5.001435 9.872517 6.121809 45 H 2.554186 3.920960 3.532048 8.118884 4.475630 46 H 2.763856 4.791714 4.182509 8.565533 5.078149 47 H 2.689338 4.480388 4.393030 9.430219 5.579036 48 H 3.434342 5.703693 5.399226 10.233809 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029979 9.070160 9.021931 7.912580 6.702582 27 C 8.693275 9.599858 9.351821 8.128862 7.044974 28 C 10.076034 10.982762 10.710324 9.465536 8.406246 29 C 10.839045 11.845422 11.699222 10.509087 9.368447 30 C 10.323060 11.429461 11.446178 10.350714 9.120959 31 C 8.969713 10.100023 10.178245 9.135205 7.873579 32 H 7.940306 8.389101 8.111434 7.339778 6.831406 33 H 9.098734 10.063312 10.119529 9.214522 8.156708 34 H 5.101021 5.995357 5.840102 4.722195 3.528028 35 H 6.800800 8.069983 8.397423 7.540832 6.166302 36 H 2.928283 4.248910 5.272151 5.287072 4.290799 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244100 9.036030 8.656745 7.381717 6.399155 42 H 11.916333 12.911659 12.736541 11.525829 10.407188 43 H 11.054656 12.213259 12.312930 11.263315 10.000922 44 H 7.088648 8.245732 8.555080 7.776943 6.541095 45 H 5.419292 6.517967 6.812276 6.091278 4.901650 46 H 6.433230 7.420229 7.299547 6.144501 4.914656 47 H 6.774058 7.930415 8.086468 7.124130 5.812678 48 H 7.825987 8.928259 8.927687 7.816103 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616959 5.600297 6.417965 7.181077 7.194821 33 H 3.148141 3.671619 4.080221 4.070576 3.593786 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294819 8.306224 9.593913 10.024532 9.210575 37 H 8.335460 9.139995 10.509792 11.159188 10.518748 38 H 10.049583 10.624853 12.009969 12.843252 12.381184 39 H 8.134048 8.165218 9.447491 10.583505 10.567197 40 H 5.881325 6.107102 7.445911 8.457175 8.301706 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051226 45 H 3.459953 4.486553 5.711445 6.135349 5.431478 46 H 3.321363 3.651454 4.732490 5.438034 5.221047 47 H 4.004021 4.723060 5.635190 5.956283 5.402154 48 H 2.662842 3.187460 3.923778 4.232156 3.844606 31 32 33 34 35 31 C 0.000000 32 H 6.462114 0.000000 33 H 3.094451 4.161893 0.000000 34 H 4.431156 5.026033 4.972614 0.000000 35 H 2.829465 7.117589 4.766396 3.474561 0.000000 36 H 7.850883 8.751906 8.539393 5.213391 5.205143 37 H 9.141974 8.403521 9.278423 5.631084 6.814891 38 H 11.035680 9.149379 10.906119 7.019999 8.938925 39 H 9.429197 7.385928 9.487604 5.010151 8.078578 40 H 7.113746 6.459365 7.565831 2.740020 5.624277 41 H 3.368894 5.262466 4.235557 3.170676 4.520368 42 H 3.389605 7.960994 4.837551 6.929719 6.060492 43 H 2.135754 7.984221 4.096514 6.552614 4.572663 44 H 2.806490 5.154002 2.676847 3.641807 2.556951 45 H 4.104420 4.599067 3.786388 2.555047 3.024808 46 H 4.246072 7.405855 6.245112 2.639479 3.062180 47 H 4.424372 8.587221 6.821979 3.870947 2.512267 48 H 3.062521 7.870432 5.725278 3.736997 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305441 0.000000 38 H 4.707933 2.456661 0.000000 39 H 6.301650 4.959094 4.305496 0.000000 40 H 4.763471 4.299951 4.958049 2.472598 0.000000 41 H 8.202800 8.801679 10.082792 7.316138 5.416143 42 H 11.087535 12.242316 13.914794 11.558725 9.475757 43 H 9.723463 11.167155 13.133755 11.532014 9.223400 44 H 6.023869 7.103710 9.055084 8.290312 6.096519 45 H 4.826102 5.525934 7.338671 6.660613 4.587101 46 H 5.803120 6.868272 8.444910 6.372325 4.036990 47 H 5.371092 6.958210 8.858579 7.544119 5.157645 48 H 6.700425 8.105731 9.917365 8.081590 5.697155 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562594 7.194355 6.082831 1.772391 0.000000 46 H 3.490516 6.393196 6.056325 4.762128 4.404015 47 H 4.891510 6.870245 5.982049 4.903854 4.822663 48 H 3.550619 5.129051 4.541981 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595147065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000025 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2676 1739. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000033 0.000000607 0.000000204 2 9 0.000000289 0.000001073 0.000000663 3 9 -0.000000356 0.000000505 -0.000000036 4 8 -0.000000149 -0.000000008 -0.000000161 5 7 0.000000647 -0.000000105 0.000000247 6 7 0.000000761 -0.000000579 0.000000450 7 7 0.000000743 -0.000000505 0.000000468 8 7 -0.000000255 0.000000037 -0.000000147 9 7 -0.000000459 -0.000002039 -0.000001128 10 6 0.000000824 -0.000000733 0.000000291 11 6 0.000000898 0.000000147 0.000000608 12 6 0.000000417 0.000000076 0.000000386 13 6 0.000000108 0.000000316 0.000000183 14 6 -0.000000114 0.000000633 0.000000160 15 6 -0.000000536 0.000000759 -0.000000089 16 6 -0.000000056 0.000000387 -0.000000012 17 6 -0.000000050 0.000000175 0.000000008 18 6 -0.000000176 -0.000000172 -0.000000043 19 6 -0.000000440 -0.000001696 -0.000000995 20 6 -0.000000204 -0.000000522 -0.000000311 21 6 -0.000000074 -0.000000724 -0.000000398 22 6 -0.000000043 -0.000001134 -0.000000592 23 6 -0.000000378 -0.000001294 -0.000000737 24 6 -0.000000495 -0.000001140 -0.000000719 25 6 -0.000000355 -0.000000779 -0.000000523 26 6 0.000000021 0.000000571 0.000000231 27 6 -0.000000126 0.000000422 0.000000026 28 6 -0.000000143 0.000000598 0.000000145 29 6 -0.000000028 0.000001001 0.000000352 30 6 0.000000152 0.000001127 0.000000495 31 6 0.000000153 0.000000907 0.000000477 32 1 0.000000887 -0.000001035 0.000000248 33 1 0.000000846 0.000000209 0.000000730 34 1 -0.000000186 -0.000000095 -0.000000128 35 1 -0.000000019 0.000000894 0.000000320 36 1 0.000000006 0.000000124 0.000000050 37 1 0.000000046 -0.000000534 -0.000000184 38 1 -0.000000048 -0.000001241 -0.000000542 39 1 -0.000000601 -0.000001309 -0.000000914 40 1 -0.000000496 -0.000000613 -0.000000599 41 1 -0.000000262 0.000000160 -0.000000133 42 1 -0.000000046 0.000001135 0.000000411 43 1 0.000000237 0.000001402 0.000000731 44 1 0.000000581 0.000000448 0.000000546 45 1 0.000000459 0.000000034 0.000000393 46 1 -0.000000692 0.000000544 -0.000000292 47 1 -0.000000689 0.000000979 -0.000000111 48 1 -0.000000570 0.000000988 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000598 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 0.000000044 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 3.87D-11 DEPred=-1.60D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.09319874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971150D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 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D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000032 0.000004 NO Predicted change in Energy=-1.781223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976631 6.695423 2 9 0 -1.994689 10.815157 2.800201 3 9 0 2.387075 9.360044 -0.035989 4 8 0 1.081034 8.426379 4.479690 5 7 0 1.111801 11.204134 5.090489 6 7 0 2.122537 10.931644 5.940624 7 7 0 2.691100 12.623262 4.552738 8 7 0 -0.489727 7.380864 6.490460 9 7 0 3.765534 4.212349 11.970362 10 6 0 3.042676 11.807427 5.578791 11 6 0 1.467792 12.209658 4.271996 12 6 0 -0.110349 10.433934 5.116217 13 6 0 -0.055247 9.193683 4.184282 14 6 0 -1.352903 8.342864 4.379060 15 6 0 -1.366160 7.118963 3.456169 16 6 0 -1.476038 7.894210 5.808496 17 6 0 -2.183964 7.277357 8.050534 18 6 0 -0.864696 7.031786 7.769193 19 6 0 2.980424 4.692416 11.260084 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115384 6.360278 10.059254 22 6 0 0.815466 5.786631 10.908686 23 6 0 2.015173 5.282114 10.387268 24 6 0 2.268685 5.360138 9.011575 25 6 0 1.328050 5.933149 8.170867 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185423 9.289385 1.978350 28 6 0 1.299989 9.719850 0.665842 29 6 0 0.336208 10.505669 0.054437 30 6 0 -0.782281 10.869043 0.796882 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000107 11.862393 6.079604 33 1 0 0.813053 12.606184 3.508455 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977339 4.142493 36 1 0 -2.733959 7.070007 8.957329 37 1 0 -1.029269 6.766956 10.479615 38 1 0 0.623746 5.734117 11.974933 39 1 0 3.197066 4.969499 8.608824 40 1 0 1.518899 5.987253 7.104934 41 1 0 1.958328 8.675354 2.423475 42 1 0 0.459789 10.823366 -0.974723 43 1 0 -1.569053 11.481933 0.371089 44 1 0 -0.941551 11.084405 4.839245 45 1 0 -0.251308 10.109639 6.148737 46 1 0 -0.485286 6.498879 3.638160 47 1 0 -2.260635 6.517198 3.635757 48 1 0 -1.365683 7.427310 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441390 3.879046 5.595334 2.844282 0.000000 6 N 5.931244 5.179515 6.185452 3.081462 1.348543 7 N 7.626792 5.319516 5.638922 4.495717 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375180 9 N 9.342805 12.683418 13.135881 9.004152 10.161693 10 C 7.211650 5.837826 6.159972 4.060486 2.081029 11 C 6.590647 4.012429 5.246343 3.808663 1.344522 12 C 4.083913 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712548 3.806204 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333866 9.519655 4.973067 5.919756 18 C 2.540638 6.346784 8.770158 4.068364 5.337648 19 C 8.183164 11.567598 12.236833 7.970189 9.162867 20 C 3.979676 7.629914 9.467179 4.744727 6.048312 21 C 4.695248 8.721903 10.824733 6.068915 7.046812 22 C 6.069246 9.946386 11.620032 6.954911 7.955412 23 C 6.759228 10.210639 11.198755 6.757107 7.996391 24 C 6.292591 9.301331 9.893012 5.599137 7.132011 25 C 4.977814 7.982396 8.956429 4.461166 6.108909 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670761 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602182 1.352672 4.066159 3.684594 3.674990 32 H 7.998998 6.912942 6.801772 4.784026 3.123134 33 H 6.771953 3.404822 5.057476 4.299521 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225200 3.355306 4.111166 36 H 2.447719 7.244508 10.599483 6.036818 6.843488 37 H 4.419105 8.734607 11.356648 6.573140 7.301740 38 H 6.765908 10.809666 12.669606 7.977221 8.806523 39 H 7.118195 9.739925 9.729633 5.785962 7.456385 40 H 4.922000 7.361025 7.944950 3.610121 5.607099 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364209 2.554670 4.507669 5.765411 5.434785 44 H 4.146798 2.310692 6.149885 3.359350 2.072127 45 H 3.494272 3.840550 6.765633 2.719231 2.043495 46 H 4.204409 4.648734 5.471389 2.622364 5.176811 47 H 3.462212 4.386494 6.569985 3.940044 5.954572 48 H 4.608838 3.468012 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442328 6.430798 0.000000 9 N 9.176388 11.265834 7.627323 0.000000 10 C 1.320824 1.357194 5.736155 9.952885 0.000000 11 C 2.201439 1.321502 5.663101 11.335846 2.085608 12 C 2.431695 3.599830 3.369527 10.035432 3.470162 13 C 3.293629 4.409104 2.965391 10.001755 4.286426 14 C 4.606403 5.891174 2.475586 10.044272 5.723956 15 C 5.734113 6.925397 3.169171 10.357324 6.776802 16 C 4.710967 6.426967 1.304380 8.888125 5.982041 17 C 6.029219 8.036139 2.305425 7.756020 7.344986 18 C 5.241767 7.365723 1.377540 6.858430 6.547684 19 C 8.243821 10.390887 6.482208 1.162479 9.105183 20 C 5.630253 7.867193 2.461140 5.389747 6.854093 21 C 6.547426 8.799037 3.730687 4.829850 7.727829 22 C 7.270573 9.521324 4.875021 3.508335 8.343755 23 C 7.190365 9.401653 5.085704 2.591206 8.170492 24 C 6.363472 8.533032 4.248316 3.508902 7.345108 25 C 5.530836 7.726990 2.867744 4.831009 6.645747 26 C 4.018066 4.363503 4.421554 11.335316 4.647513 27 C 4.390310 4.473173 5.177617 11.501025 4.770022 28 C 5.474336 5.047074 6.526876 12.814197 5.615337 29 C 6.166006 5.501311 7.202011 13.905230 6.287928 30 C 5.907620 5.408153 6.683547 13.778274 6.194959 31 C 4.902424 4.858702 5.358713 12.559588 5.424182 32 H 2.100209 2.150289 6.357005 9.658117 1.081901 33 H 3.230214 2.148926 6.155774 12.279148 3.145715 34 H 3.253736 5.037948 1.905806 8.155856 4.394676 35 H 5.082963 6.123447 3.320573 10.941008 6.138305 36 H 6.899152 8.925824 3.349426 7.712845 8.199219 37 H 6.919606 9.124984 4.072020 5.633692 8.124356 38 H 8.103921 10.335533 5.833613 3.490935 9.145871 39 H 6.619748 8.676861 4.888209 3.492330 7.480789 40 H 5.115369 7.205857 2.520775 5.645355 6.206887 41 H 4.181884 4.544964 4.920268 10.692402 4.576212 42 H 7.113261 6.226652 8.275347 14.906667 7.112540 43 H 6.704505 6.077642 7.445160 14.691759 6.963774 44 H 3.259602 3.955543 4.080058 10.965155 4.116279 45 H 2.520743 4.186082 2.760404 9.208928 3.749354 46 H 5.634846 6.959451 2.985554 9.629293 6.662827 47 H 6.634149 7.914831 3.468625 10.540051 7.738670 48 H 6.076896 6.932246 4.175802 11.318453 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206960 4.782685 4.811616 3.912248 4.669270 18 C 6.669426 4.379719 4.263871 3.667461 4.342953 19 C 10.374505 8.959075 8.918727 8.913584 9.256458 20 C 7.386168 5.359539 5.275984 4.929740 5.473937 21 C 8.379383 6.405336 6.522814 6.142207 6.763193 22 C 9.258859 7.483800 7.588397 7.339766 7.878744 23 C 9.256730 7.670924 7.619977 7.537286 7.927645 24 C 8.367853 6.824736 6.587829 6.593386 6.867903 25 C 7.390216 5.626451 5.332678 5.231828 5.558173 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724049 3.582629 2.532698 3.619725 3.661319 28 C 4.385391 4.722796 3.806959 4.766751 4.653910 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420315 4.634200 31 C 3.660610 3.108406 2.562015 3.123686 3.613628 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585506 4.860578 5.904345 34 H 4.397162 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125458 5.740513 5.870901 4.948538 5.668865 37 H 8.625129 6.561797 6.816813 6.309120 7.040326 38 H 10.098529 8.346806 8.551250 8.271032 8.857023 39 H 8.615008 7.279928 6.928048 7.069137 7.210623 40 H 6.837139 5.136382 4.614038 4.607227 4.787256 41 H 4.018577 3.823988 2.724626 3.859937 3.813270 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996908 5.073693 4.697673 5.095518 5.347372 44 H 2.718989 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068712 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715883 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749205 10.281016 6.755768 27 C 4.868256 7.229969 6.544739 10.512124 7.359889 28 C 6.122596 8.522756 7.897414 11.846389 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214644 7.958923 12.719562 9.088156 31 C 4.527891 6.852968 6.606899 11.479949 7.760432 32 H 6.768172 7.946689 7.060863 8.904252 7.157154 33 H 5.721261 7.616363 7.214059 11.287736 8.079082 34 H 2.423307 4.170788 3.155574 7.093348 3.768570 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674488 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746494 6.893093 42 H 7.638027 10.050815 9.622184 13.915196 10.609145 43 H 6.515044 8.776699 8.662094 13.614900 9.866101 44 H 3.376755 5.133184 5.001422 9.872517 6.121800 45 H 2.554184 3.920946 3.532040 8.118884 4.475623 46 H 2.763856 4.791720 4.182509 8.565523 5.078146 47 H 2.689340 4.480399 4.393033 9.430212 5.579036 48 H 3.434342 5.703699 5.399226 10.233802 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029963 9.070148 9.021932 7.912597 6.702600 27 C 8.693261 9.599847 9.351824 8.128881 7.044993 28 C 10.076021 10.982752 10.710327 9.465554 8.406265 29 C 10.839030 11.845410 11.699224 10.509105 9.368464 30 C 10.323044 11.429448 11.446179 10.350729 9.120975 31 C 8.969696 10.100009 10.178246 9.135220 7.873594 32 H 7.940287 8.389092 8.111474 7.339863 6.831487 33 H 9.098699 10.063287 10.119544 9.214574 8.156758 34 H 5.101007 5.995346 5.840103 4.722212 3.528049 35 H 6.800794 8.069978 8.397423 7.540836 6.166307 36 H 2.928291 4.248914 5.272147 5.287063 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036021 8.656750 7.381737 6.399176 42 H 11.916319 12.911647 12.736544 11.525846 10.407205 43 H 11.054639 12.213245 12.312931 11.263330 10.000937 44 H 7.088612 8.245704 8.555078 7.776965 6.541118 45 H 5.419256 6.517939 6.812274 6.091303 4.901678 46 H 6.433234 7.420230 7.299539 6.144484 4.914638 47 H 6.774071 7.930424 8.086462 7.124110 5.812658 48 H 7.825989 8.928259 8.927681 7.816091 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616946 5.600278 6.417940 7.181051 7.194799 33 H 3.148162 3.671654 4.080256 4.070601 3.593797 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294816 8.306224 9.593913 10.024530 9.210571 37 H 8.335430 9.139969 10.509765 11.159160 10.518718 38 H 10.049562 10.624833 12.009950 12.843232 12.381162 39 H 8.134077 8.165251 9.447523 10.583536 10.567225 40 H 5.881360 6.107140 7.445946 8.457208 8.301736 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732498 5.438041 5.221053 47 H 4.004023 4.723064 5.635194 5.956286 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462099 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026043 4.972635 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850878 8.751909 8.539367 5.213390 5.205144 37 H 9.141943 8.403464 9.278351 5.631059 6.814880 38 H 11.035657 9.149343 10.906071 7.019981 8.938918 39 H 9.429225 7.386055 9.487689 5.010180 8.078585 40 H 7.113777 6.459487 7.565919 2.740066 5.624286 41 H 3.368894 5.262449 4.235595 3.170677 4.520368 42 H 3.389605 7.960965 4.837574 6.929719 6.060490 43 H 2.135754 7.984200 4.096515 6.552613 4.572660 44 H 2.806492 5.154002 2.676835 3.641806 2.556948 45 H 4.104422 4.599071 3.786382 2.555045 3.024813 46 H 4.246077 7.405856 6.245133 2.639474 3.062180 47 H 4.424373 8.587222 6.821987 3.870945 2.512267 48 H 3.062524 7.870425 5.725295 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301638 4.959095 4.305496 0.000000 40 H 4.763457 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801654 10.082774 7.316173 5.416184 42 H 11.087534 12.242288 13.914774 11.558756 9.475789 43 H 9.723457 11.167124 13.133733 11.532041 9.223428 44 H 6.023847 7.103649 9.055041 8.290352 6.096566 45 H 4.826086 5.525872 7.338629 6.660657 4.587158 46 H 5.803127 6.868282 8.444915 6.372302 4.036960 47 H 5.371104 6.958235 8.858596 7.544088 5.157607 48 H 6.700432 8.105736 9.917368 8.081574 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194356 6.082833 1.772392 0.000000 46 H 3.490524 6.393204 6.056330 4.762125 4.404013 47 H 4.891514 6.870249 5.982050 4.903850 4.822664 48 H 3.550620 5.129055 4.541986 4.412030 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592598319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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 4.44D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2043 972. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2789 367. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000070 0.000000612 0.000000232 2 9 0.000000348 0.000001062 0.000000619 3 9 -0.000000281 0.000000459 -0.000000071 4 8 -0.000000102 -0.000000012 -0.000000010 5 7 0.000000728 -0.000000186 0.000000660 6 7 0.000000418 -0.000000411 -0.000000072 7 7 0.000001254 -0.000000239 0.000000517 8 7 -0.000000195 0.000000032 -0.000000121 9 7 -0.000000385 -0.000002075 -0.000001063 10 6 0.000000837 -0.000000771 0.000000485 11 6 0.000000552 -0.000000422 0.000000554 12 6 0.000000526 0.000000337 0.000000411 13 6 -0.000000039 0.000000372 0.000000121 14 6 -0.000000197 0.000000621 0.000000093 15 6 -0.000000553 0.000000818 -0.000000092 16 6 -0.000000046 0.000000328 0.000000207 17 6 -0.000000094 0.000000137 0.000000057 18 6 -0.000000075 -0.000000033 -0.000000400 19 6 -0.000000641 -0.000001564 -0.000001173 20 6 -0.000000215 -0.000000550 -0.000000403 21 6 -0.000000105 -0.000000745 -0.000000232 22 6 -0.000000084 -0.000001179 -0.000000546 23 6 -0.000000192 -0.000001393 -0.000000687 24 6 -0.000000417 -0.000001133 -0.000000605 25 6 -0.000000353 -0.000000728 -0.000000612 26 6 0.000000004 0.000000553 0.000000222 27 6 -0.000000199 0.000000425 0.000000115 28 6 -0.000000186 0.000000655 0.000000117 29 6 -0.000000039 0.000000972 0.000000356 30 6 0.000000103 0.000001130 0.000000589 31 6 0.000000188 0.000000901 0.000000476 32 1 0.000000933 -0.000001009 0.000000252 33 1 0.000000821 0.000000281 0.000000634 34 1 -0.000000103 -0.000000142 -0.000000183 35 1 -0.000000013 0.000000857 0.000000338 36 1 -0.000000067 0.000000138 0.000000036 37 1 0.000000025 -0.000000607 -0.000000191 38 1 -0.000000103 -0.000001270 -0.000000566 39 1 -0.000000598 -0.000001241 -0.000000942 40 1 -0.000000460 -0.000000564 -0.000000558 41 1 -0.000000251 0.000000131 -0.000000134 42 1 -0.000000052 0.000001143 0.000000395 43 1 0.000000256 0.000001404 0.000000713 44 1 0.000000584 0.000000406 0.000000636 45 1 0.000000469 0.000000013 0.000000265 46 1 -0.000000683 0.000000531 -0.000000285 47 1 -0.000000675 0.000000983 -0.000000114 48 1 -0.000000574 0.000000973 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000066 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= -7.73D-12 DEPred=-1.78D-11 R= 4.34D-01 Trust test= 4.34D-01 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-8.46398549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 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D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.532767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964497 7.976622 6.695424 2 9 0 -1.994688 10.815172 2.800203 3 9 0 2.387055 9.360018 -0.035999 4 8 0 1.081027 8.426381 4.479689 5 7 0 1.111817 11.204125 5.090489 6 7 0 2.122536 10.931636 5.940645 7 7 0 2.691148 12.623215 4.552731 8 7 0 -0.489729 7.380878 6.490465 9 7 0 3.765550 4.212381 11.970364 10 6 0 3.042694 11.807397 5.578807 11 6 0 1.467837 12.209625 4.271979 12 6 0 -0.110344 10.433943 5.116214 13 6 0 -0.055253 9.193688 4.184281 14 6 0 -1.352911 8.342876 4.379066 15 6 0 -1.366180 7.118977 3.456173 16 6 0 -1.476043 7.894219 5.808501 17 6 0 -2.183971 7.277344 8.050532 18 6 0 -0.864700 7.031786 7.769194 19 6 0 2.980436 4.692441 11.260085 20 6 0 0.122870 6.437172 8.679381 21 6 0 -0.115417 6.360210 10.059246 22 6 0 0.815437 5.786569 10.908677 23 6 0 2.015181 5.282131 10.387269 24 6 0 2.268725 5.360225 9.011586 25 6 0 1.328084 5.933228 8.170878 26 6 0 0.069015 9.646631 2.734897 27 6 0 1.185410 9.289375 1.978344 28 6 0 1.299974 9.719835 0.665835 29 6 0 0.336197 10.505659 0.054431 30 6 0 -0.782287 10.869044 0.796880 31 6 0 -0.894954 10.438602 2.108465 32 1 0 4.000119 11.862357 6.079634 33 1 0 0.813116 12.606146 3.508420 34 1 0 0.897906 7.979769 5.329481 35 1 0 -2.211512 8.977356 4.142503 36 1 0 -2.733968 7.069988 8.957324 37 1 0 -1.029334 6.766825 10.479601 38 1 0 0.623690 5.733999 11.974916 39 1 0 3.197134 4.969647 8.608842 40 1 0 1.518960 5.987385 7.104953 41 1 0 1.958311 8.675339 2.423468 42 1 0 0.459776 10.823353 -0.974730 43 1 0 -1.569056 11.481938 0.371088 44 1 0 -0.941538 11.084423 4.839239 45 1 0 -0.251309 10.109651 6.148734 46 1 0 -0.485308 6.498888 3.638157 47 1 0 -2.260656 6.517216 3.635766 48 1 0 -1.365708 7.427325 2.407834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916365 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634439 4.241110 4.792580 0.000000 5 N 5.441408 3.879055 5.595341 2.844273 0.000000 6 N 5.931248 5.179524 6.185485 3.081467 1.348543 7 N 7.626813 5.319533 5.638916 4.495692 2.190271 8 N 2.553702 5.260923 7.401865 2.757458 4.375169 9 N 9.342806 12.683416 13.135873 9.004148 10.161666 10 C 7.211659 5.837840 6.159998 4.060477 2.081029 11 C 6.590674 4.012444 5.246322 3.808635 1.344522 12 C 4.083935 3.009982 5.825428 2.419676 1.444825 13 C 4.031227 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874923 2.437448 3.842883 15 C 3.712535 3.806202 5.595025 2.957314 5.049742 16 C 1.734623 4.225023 7.157533 2.930452 4.262398 17 C 1.713046 6.333877 9.519653 4.973069 5.919770 18 C 2.540639 6.346791 8.770155 4.068365 5.337649 19 C 8.183166 11.567597 12.236826 7.970185 9.162843 20 C 3.979676 7.629919 9.467175 4.744726 6.048305 21 C 4.695246 8.721929 10.824749 6.068937 7.046855 22 C 6.069245 9.946406 11.620046 6.954929 7.955443 23 C 6.759230 10.210639 11.198749 6.757105 7.996372 24 C 6.292595 9.301312 9.892985 5.599110 7.131943 25 C 4.977818 7.982377 8.956402 4.461135 6.108840 26 C 5.260884 2.372472 3.623992 2.357430 3.010321 27 C 6.418402 3.621675 2.346598 2.648089 3.654740 28 C 7.588178 4.075548 1.343050 4.033167 4.670769 29 C 7.835394 3.614981 2.350891 4.945813 5.143084 30 C 6.922497 2.342247 3.607710 4.796000 4.704783 31 C 5.602191 1.352672 4.066159 3.684594 3.674999 32 H 7.999001 6.912957 6.801812 4.784021 3.123135 33 H 6.771990 3.404838 5.057423 4.299485 2.134907 34 H 4.096824 4.775337 5.736813 0.977314 3.240269 35 H 2.843564 2.286121 6.225201 3.355306 4.111167 36 H 2.447718 7.244521 10.599480 6.036821 6.843506 37 H 4.419102 8.734654 11.356681 6.573180 7.301828 38 H 6.765905 10.809698 12.669631 7.977250 8.806582 39 H 7.118199 9.739890 9.729587 5.785917 7.456278 40 H 4.922008 7.360986 7.944900 3.610056 5.606979 41 H 6.555292 4.510767 2.588742 2.249367 3.771513 42 H 8.869092 4.502731 2.595567 5.990168 6.112040 43 H 7.364219 2.554670 4.507669 5.765411 5.434796 44 H 4.146832 2.310691 6.149882 3.359350 2.072129 45 H 3.494291 3.840545 6.765636 2.719233 2.043494 46 H 4.204397 4.648731 5.471376 2.622367 5.176807 47 H 3.462191 4.386494 6.569977 3.940046 5.954571 48 H 4.608826 3.468007 4.877587 3.358155 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442310 6.430777 0.000000 9 N 9.176350 11.265778 7.627324 0.000000 10 C 1.320824 1.357194 5.736132 9.952828 0.000000 11 C 2.201438 1.321502 5.663086 11.335807 2.085608 12 C 2.431694 3.599831 3.369526 10.035425 3.470161 13 C 3.293636 4.409096 2.965389 10.001751 4.286427 14 C 4.606402 5.891170 2.475587 10.044274 5.723953 15 C 5.734117 6.925387 3.169177 10.357335 6.776801 16 C 4.710959 6.426963 1.304380 8.888126 5.982033 17 C 6.029219 8.036152 2.305425 7.756022 7.344987 18 C 5.241755 7.365716 1.377540 6.858431 6.547670 19 C 8.243786 10.390836 6.482208 1.162479 9.105131 20 C 5.630235 7.867173 2.461140 5.389748 6.854068 21 C 6.547461 8.799077 3.730693 4.829850 7.727862 22 C 7.270596 9.521348 4.875026 3.508335 8.343774 23 C 7.190334 9.401611 5.085705 2.591205 8.170446 24 C 6.363386 8.532928 4.248313 3.508902 7.345000 25 C 5.530748 7.726892 2.867738 4.831009 6.645644 26 C 4.018084 4.363502 4.421552 11.335311 4.647526 27 C 4.390336 4.473165 5.177614 11.501019 4.770039 28 C 5.474366 5.047073 6.526873 12.814190 5.615362 29 C 6.166033 5.501322 7.202009 13.905224 6.287955 30 C 5.907641 5.408169 6.683547 13.778269 6.194983 31 C 4.902440 4.858713 5.358713 12.559585 5.424200 32 H 2.100209 2.150289 6.356979 9.658046 1.081901 33 H 3.230214 2.148926 6.155764 12.279115 3.145715 34 H 3.253730 5.037921 1.905803 8.155852 4.394658 35 H 5.082961 6.123451 3.320572 10.941008 6.138305 36 H 6.899153 8.925843 3.349426 7.712850 8.199223 37 H 6.919687 9.125080 4.072032 5.633690 8.124443 38 H 8.103974 10.335594 5.833620 3.490935 9.145925 39 H 6.619619 8.676703 4.888202 3.492331 7.480628 40 H 5.115226 7.205700 2.520764 5.645354 6.206725 41 H 4.181910 4.544946 4.920263 10.692395 4.576225 42 H 7.113291 6.226665 8.275345 14.906661 7.112571 43 H 6.704524 6.077664 7.445161 14.691756 6.963800 44 H 3.259598 3.955550 4.080064 10.965152 4.116280 45 H 2.520734 4.186083 2.760404 9.208926 3.749349 46 H 5.634851 6.959433 2.985562 9.629308 6.662822 47 H 6.634150 7.914823 3.468631 10.540064 7.738667 48 H 6.076907 6.932239 4.175808 11.318465 6.976684 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379847 1.552342 0.000000 14 C 4.787466 2.541637 1.563886 0.000000 15 C 5.883187 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965568 2.518999 1.503243 2.479217 17 C 7.206980 4.782705 4.811622 3.912247 4.669261 18 C 6.669427 4.379729 4.263874 3.667462 4.342952 19 C 10.374471 8.959070 8.918724 8.913585 9.256468 20 C 7.386158 5.359545 5.275986 4.929741 5.473940 21 C 8.379428 6.405380 6.522839 6.142215 6.763187 22 C 9.258889 7.483835 7.588416 7.339773 7.878742 23 C 9.256702 7.670922 7.619976 7.537288 7.927654 24 C 8.367770 6.824698 6.587806 6.593383 6.867922 25 C 7.390135 5.626410 5.332652 5.231824 5.558192 26 C 3.299736 2.514497 1.523586 2.534747 2.994839 27 C 3.724028 3.582630 2.532698 3.619723 3.661313 28 C 4.385374 4.722798 3.806959 4.766749 4.653904 29 C 4.687410 5.081947 4.350881 5.121834 5.093089 30 C 4.351612 4.392888 3.848361 4.420315 4.634196 31 C 3.660614 3.108405 2.562015 3.123687 3.613625 32 H 3.130601 4.456956 5.211544 6.628244 7.627540 33 H 1.081162 2.855914 3.585487 4.860573 5.904327 34 H 4.397137 2.661770 1.921872 2.470083 3.062079 35 H 4.899178 2.735812 2.167487 1.093491 2.153882 36 H 8.125485 5.740534 5.870908 4.948536 5.668854 37 H 8.625225 6.561877 6.816858 6.309134 7.040314 38 H 10.098591 8.346860 8.551280 8.271042 8.857016 39 H 8.614878 7.279862 6.928007 7.069130 7.210648 40 H 6.837004 5.136302 4.613984 4.607217 4.787288 41 H 4.018548 3.823990 2.724626 3.859934 3.813264 42 H 5.519592 6.129949 5.434746 6.172660 6.057179 43 H 4.996919 5.073692 4.697673 5.095519 5.347367 44 H 2.718998 1.091202 2.188458 2.810172 4.221132 45 H 3.299631 1.091391 2.176350 2.732534 4.175757 46 H 6.068692 4.220178 2.783010 2.168403 1.092503 47 H 6.834468 4.707050 3.511151 2.170146 1.092913 48 H 5.862969 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430719 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594643 2.534336 1.468775 4.227270 0.000000 21 C 4.719461 3.025720 2.501355 3.715882 1.402402 22 C 5.975355 4.403164 3.772238 2.451087 2.423365 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942213 3.762446 2.451167 2.423813 25 C 4.158057 3.762401 2.485252 3.716588 1.401812 26 C 3.860725 6.240628 5.749207 10.281012 6.755769 27 C 4.868254 7.229969 6.544738 10.512119 7.359887 28 C 6.122594 8.522757 7.897413 11.846383 8.739471 29 C 6.573672 8.983924 8.545614 12.897759 9.538755 30 C 5.869176 8.214651 7.958926 12.719559 9.088157 31 C 4.527893 6.852976 6.606903 11.479946 7.760434 32 H 6.768160 7.946682 7.060842 8.904186 7.157120 33 H 5.721266 7.616393 7.214066 11.287707 8.079079 34 H 2.423306 4.170790 3.155575 7.093345 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215238 6.603776 2.939257 37 H 4.825945 2.737553 2.728299 4.581536 2.162646 38 H 6.862951 5.066129 4.646251 2.673963 3.406732 39 H 6.183334 5.881621 4.632053 2.674489 3.407301 40 H 3.779795 4.033586 2.685856 4.591069 2.151790 41 H 4.885017 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050817 9.622184 13.915191 10.609144 43 H 6.515048 8.776707 8.662098 13.614897 9.866104 44 H 3.376769 5.133214 5.001440 9.872516 6.121812 45 H 2.554187 3.920967 3.532052 8.118883 4.475632 46 H 2.763856 4.791711 4.182509 8.565537 5.078151 47 H 2.689337 4.480383 4.393029 9.430222 5.579037 48 H 3.434342 5.703691 5.399226 10.233813 6.521393 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789240 2.410066 1.385614 0.000000 26 C 8.029985 9.070166 9.021930 7.912574 6.702574 27 C 8.693281 9.599863 9.351820 8.128855 7.044966 28 C 10.076040 10.982767 10.710323 9.465529 8.406239 29 C 10.839051 11.845427 11.699221 10.509081 9.368440 30 C 10.323067 11.429467 11.446178 10.350708 9.120953 31 C 8.969720 10.100029 10.178245 9.135199 7.873572 32 H 7.940313 8.389104 8.111417 7.339741 6.831372 33 H 9.098748 10.063322 10.119522 9.214500 8.156687 34 H 5.101027 5.995362 5.840101 4.722188 3.528020 35 H 6.800802 8.069984 8.397423 7.540831 6.166300 36 H 2.928280 4.248908 5.272152 5.287076 4.290803 37 H 1.085024 2.132647 3.388496 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409863 3.873831 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393702 2.142598 1.084233 41 H 8.244105 9.036035 8.656744 7.381709 6.399146 42 H 11.916338 12.911664 12.736540 11.525822 10.407182 43 H 11.054663 12.213264 12.312930 11.263310 10.000916 44 H 7.088662 8.245744 8.555081 7.776934 6.541086 45 H 5.419306 6.517979 6.812276 6.091268 4.901638 46 H 6.433228 7.420229 7.299551 6.144509 4.914664 47 H 6.774053 7.930412 8.086471 7.124139 5.812688 48 H 7.825987 8.928259 8.927690 7.816108 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616964 5.600304 6.417976 7.181088 7.194829 33 H 3.148134 3.671608 4.080210 4.070569 3.593784 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762262 4.039804 4.996902 5.053600 4.100532 36 H 7.294821 8.306224 9.593913 10.024533 9.210577 37 H 8.335472 9.140006 10.509802 11.159199 10.518760 38 H 10.049592 10.624861 12.009977 12.843261 12.381193 39 H 8.134036 8.165206 9.447479 10.583494 10.567186 40 H 5.881310 6.107087 7.445897 8.457162 8.301693 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741663 3.991344 4.929886 4.986177 4.051224 45 H 3.459953 4.486553 5.711446 6.135349 5.431478 46 H 3.321361 3.651451 4.732486 5.438031 5.221045 47 H 4.004020 4.723059 5.635188 5.956281 5.402153 48 H 2.662841 3.187459 3.923776 4.232154 3.844604 31 32 33 34 35 31 C 0.000000 32 H 6.462120 0.000000 33 H 3.094450 4.161893 0.000000 34 H 4.431156 5.026027 4.972606 0.000000 35 H 2.829466 7.117589 4.766399 3.474561 0.000000 36 H 7.850886 8.751905 8.539404 5.213392 5.205143 37 H 9.141987 8.403544 9.278452 5.631095 6.814896 38 H 11.035688 9.149393 10.906138 7.020006 8.938927 39 H 9.429186 7.385874 9.487569 5.010140 8.078575 40 H 7.113734 6.459313 7.565796 2.740001 5.624274 41 H 3.368894 5.262472 4.235544 3.170676 4.520368 42 H 3.389605 7.961006 4.837544 6.929719 6.060492 43 H 2.135754 7.984230 4.096515 6.552614 4.572664 44 H 2.806489 5.154001 2.676851 3.641808 2.556953 45 H 4.104419 4.599065 3.786390 2.555047 3.024805 46 H 4.246071 7.405854 6.245105 2.639482 3.062180 47 H 4.424372 8.587220 6.821977 3.870949 2.512267 48 H 3.062519 7.870434 5.725273 3.736999 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305432 0.000000 38 H 4.707929 2.456661 0.000000 39 H 6.301654 4.959094 4.305496 0.000000 40 H 4.763477 4.299951 4.958049 2.472598 0.000000 41 H 8.202799 8.801689 10.082799 7.316125 5.416126 42 H 11.087536 12.242327 13.914802 11.558714 9.475745 43 H 9.723465 11.167168 13.133764 11.532003 9.223389 44 H 6.023879 7.103735 9.055101 8.290295 6.096499 45 H 4.826109 5.525959 7.338689 6.660596 4.587078 46 H 5.803117 6.868268 8.444908 6.372336 4.037004 47 H 5.371086 6.958200 8.858572 7.544132 5.157662 48 H 6.700422 8.105729 9.917364 8.081597 5.697163 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986157 4.529479 0.000000 45 H 4.562595 7.194356 6.082830 1.772391 0.000000 46 H 3.490513 6.393192 6.056322 4.762129 4.404016 47 H 4.891508 6.870243 5.982048 4.903856 4.822662 48 H 3.550618 5.129048 4.541979 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724283 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596364113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000036 -0.000012 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2597. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2597. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2974 2764. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 0.000000597 0.000000200 2 9 0.000000267 0.000001078 0.000000675 3 9 -0.000000378 0.000000519 -0.000000026 4 8 -0.000000156 -0.000000011 -0.000000203 5 7 0.000000607 -0.000000089 0.000000136 6 7 0.000000868 -0.000000636 0.000000613 7 7 0.000000594 -0.000000596 0.000000469 8 7 -0.000000274 0.000000042 -0.000000171 9 7 -0.000000486 -0.000002025 -0.000001153 10 6 0.000000822 -0.000000687 0.000000208 11 6 0.000001037 0.000000327 0.000000616 12 6 0.000000365 -0.000000011 0.000000380 13 6 0.000000140 0.000000288 0.000000194 14 6 -0.000000090 0.000000639 0.000000182 15 6 -0.000000533 0.000000746 -0.000000085 16 6 -0.000000069 0.000000417 -0.000000098 17 6 -0.000000042 0.000000184 -0.000000002 18 6 -0.000000222 -0.000000217 0.000000105 19 6 -0.000000295 -0.000001787 -0.000000865 20 6 -0.000000212 -0.000000512 -0.000000288 21 6 -0.000000089 -0.000000710 -0.000000430 22 6 -0.000000113 -0.000001085 -0.000000601 23 6 -0.000000412 -0.000001279 -0.000000736 24 6 -0.000000514 -0.000001129 -0.000000828 25 6 -0.000000354 -0.000000786 -0.000000528 26 6 0.000000031 0.000000574 0.000000241 27 6 -0.000000097 0.000000418 -0.000000006 28 6 -0.000000139 0.000000586 0.000000155 29 6 -0.000000021 0.000001007 0.000000351 30 6 0.000000167 0.000001127 0.000000468 31 6 0.000000139 0.000000917 0.000000468 32 1 0.000000860 -0.000001043 0.000000240 33 1 0.000000859 0.000000184 0.000000760 34 1 -0.000000204 -0.000000083 -0.000000110 35 1 -0.000000021 0.000000905 0.000000317 36 1 0.000000036 0.000000120 0.000000043 37 1 0.000000061 -0.000000521 -0.000000190 38 1 -0.000000041 -0.000001234 -0.000000523 39 1 -0.000000589 -0.000001329 -0.000000917 40 1 -0.000000506 -0.000000622 -0.000000611 41 1 -0.000000263 0.000000167 -0.000000133 42 1 -0.000000044 0.000001132 0.000000419 43 1 0.000000231 0.000001402 0.000000736 44 1 0.000000578 0.000000463 0.000000520 45 1 0.000000453 0.000000036 0.000000440 46 1 -0.000000692 0.000000547 -0.000000294 47 1 -0.000000691 0.000000979 -0.000000110 48 1 -0.000000568 0.000000992 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000071 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -2.50D-11 DEPred=-3.53D-11 R= 7.08D-01 Trust test= 7.08D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.02273391D-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= 1.84971148D-03 Quartic linear search produced a step of -0.28664. Iteration 1 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 -0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 -0.00000 0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 -0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 -0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 -0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 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0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.64947 -0.00000 -0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 0.00000 2.64756 R40 2.61843 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 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0.00486 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 -0.00000 0.00000 0.00000 0.01500 D103 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 -0.00000 -0.00000 -0.01173 D106 3.12692 -0.00000 -0.00000 -0.00000 -0.00000 3.12692 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 -0.00000 0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 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=-1.796540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976636 6.695428 2 9 0 -1.994690 10.815163 2.800200 3 9 0 2.387063 9.360029 -0.035996 4 8 0 1.081030 8.426382 4.479688 5 7 0 1.111810 11.204128 5.090489 6 7 0 2.122531 10.931642 5.940643 7 7 0 2.691132 12.623229 4.552734 8 7 0 -0.489728 7.380871 6.490463 9 7 0 3.765543 4.212362 11.970360 10 6 0 3.042685 11.807410 5.578807 11 6 0 1.467824 12.209633 4.271982 12 6 0 -0.110347 10.433940 5.116213 13 6 0 -0.055251 9.193686 4.184280 14 6 0 -1.352908 8.342871 4.379064 15 6 0 -1.366172 7.118971 3.456173 16 6 0 -1.476040 7.894217 5.808500 17 6 0 -2.183965 7.277361 8.050537 18 6 0 -0.864697 7.031790 7.769196 19 6 0 2.980431 4.692426 11.260083 20 6 0 0.122872 6.437172 8.679381 21 6 0 -0.115407 6.360227 10.059249 22 6 0 0.815445 5.786583 10.908679 23 6 0 2.015178 5.282121 10.387268 24 6 0 2.268713 5.360198 9.011582 25 6 0 1.328075 5.933206 8.170875 26 6 0 0.069017 9.646630 2.734896 27 6 0 1.185415 9.289379 1.978345 28 6 0 1.299979 9.719840 0.665836 29 6 0 0.336200 10.505661 0.054432 30 6 0 -0.782286 10.869040 0.796879 31 6 0 -0.894954 10.438598 2.108463 32 1 0 4.000110 11.862374 6.079633 33 1 0 0.813099 12.606153 3.508425 34 1 0 0.897908 7.979769 5.329480 35 1 0 -2.211510 8.977349 4.142499 36 1 0 -2.733960 7.070013 8.957333 37 1 0 -1.029315 6.766860 10.479607 38 1 0 0.623706 5.734027 11.974920 39 1 0 3.197114 4.969602 8.608836 40 1 0 1.518943 5.987350 7.104948 41 1 0 1.958318 8.675346 2.423470 42 1 0 0.459780 10.823356 -0.974730 43 1 0 -1.569057 11.481932 0.371086 44 1 0 -0.941543 11.084417 4.839238 45 1 0 -0.251312 10.109648 6.148733 46 1 0 -0.485300 6.498884 3.638159 47 1 0 -2.260648 6.517208 3.635765 48 1 0 -1.365700 7.427317 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441393 3.879054 5.595339 2.844275 0.000000 6 N 5.931235 5.179524 6.185480 3.081468 1.348543 7 N 7.626797 5.319532 5.638917 4.495698 2.190271 8 N 2.553702 5.260923 7.401868 2.757460 4.375174 9 N 9.342806 12.683419 13.135877 9.004151 10.161679 10 C 7.211644 5.837839 6.159994 4.060481 2.081029 11 C 6.590657 4.012443 5.246325 3.808641 1.344522 12 C 4.083919 3.009983 5.825427 2.419676 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002819 5.874925 2.437448 3.842883 15 C 3.712544 3.806202 5.595030 2.957314 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262396 17 C 1.713046 6.333870 9.519654 4.973067 5.919757 18 C 2.540639 6.346788 8.770157 4.068365 5.337645 19 C 8.183166 11.567600 12.236830 7.970188 9.162855 20 C 3.979676 7.629918 9.467178 4.744728 6.048307 21 C 4.695247 8.721923 10.824746 6.068933 7.046844 22 C 6.069245 9.946403 11.620044 6.954926 7.955437 23 C 6.759230 10.210641 11.198752 6.757107 7.996381 24 C 6.292594 9.301318 9.892994 5.599119 7.131965 25 C 4.977817 7.982382 8.956411 4.461145 6.108860 26 C 5.260880 2.372472 3.623992 2.357430 3.010321 27 C 6.418401 3.621675 2.346598 2.648090 3.654740 28 C 7.588177 4.075548 1.343050 4.033168 4.670768 29 C 7.835391 3.614981 2.350891 4.945814 5.143083 30 C 6.922492 2.342247 3.607710 4.796000 4.704782 31 C 5.602185 1.352672 4.066159 3.684594 3.674998 32 H 7.998988 6.912956 6.801806 4.784025 3.123134 33 H 6.771971 3.404837 5.057431 4.299492 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240273 35 H 2.843562 2.286119 6.225202 3.355306 4.111166 36 H 2.447718 7.244512 10.599482 6.036819 6.843489 37 H 4.419103 8.734644 11.356675 6.573171 7.301805 38 H 6.765906 10.809692 12.669626 7.977244 8.806569 39 H 7.118198 9.739900 9.729601 5.785931 7.456311 40 H 4.922006 7.360996 7.944915 3.610074 5.607012 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112038 43 H 7.364213 2.554670 4.507669 5.765411 5.434795 44 H 4.146813 2.310691 6.149881 3.359350 2.072128 45 H 3.494273 3.840546 6.765635 2.719233 2.043495 46 H 4.204406 4.648731 5.471383 2.622367 5.176809 47 H 3.462204 4.386493 6.569983 3.940046 5.954571 48 H 4.608834 3.468008 4.877592 3.358154 5.253475 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442317 6.430784 0.000000 9 N 9.176367 11.265799 7.627323 0.000000 10 C 1.320824 1.357194 5.736140 9.952850 0.000000 11 C 2.201438 1.321502 5.663092 11.335823 2.085608 12 C 2.431694 3.599831 3.369529 10.035432 3.470162 13 C 3.293636 4.409098 2.965391 10.001755 4.286427 14 C 4.606402 5.891170 2.475586 10.044273 5.723954 15 C 5.734118 6.925390 3.169174 10.357329 6.776803 16 C 4.710959 6.426961 1.304380 8.888125 5.982032 17 C 6.029207 8.036138 2.305425 7.756022 7.344975 18 C 5.241754 7.365714 1.377540 6.858431 6.547669 19 C 8.243801 10.390855 6.482208 1.162479 9.105150 20 C 5.630239 7.867177 2.461140 5.389748 6.854073 21 C 6.547451 8.799066 3.730692 4.829850 7.727852 22 C 7.270591 9.521343 4.875025 3.508335 8.343770 23 C 7.190347 9.401625 5.085705 2.591206 8.170462 24 C 6.363413 8.532959 4.248313 3.508902 7.345033 25 C 5.530774 7.726919 2.867739 4.831009 6.645673 26 C 4.018082 4.363504 4.421554 11.335315 4.647526 27 C 4.390333 4.473167 5.177616 11.501023 4.770037 28 C 5.474362 5.047074 6.526875 12.814194 5.615359 29 C 6.166030 5.501320 7.202011 13.905228 6.287951 30 C 5.907639 5.408167 6.683548 13.778273 6.194980 31 C 4.902439 4.858712 5.358714 12.559588 5.424198 32 H 2.100209 2.150289 6.356987 9.658073 1.081901 33 H 3.230214 2.148926 6.155768 12.279129 3.145715 34 H 3.253733 5.037927 1.905805 8.155855 4.394663 35 H 5.082961 6.123450 3.320573 10.941008 6.138305 36 H 6.899138 8.925824 3.349426 7.712849 8.199206 37 H 6.919663 9.125054 4.072030 5.633690 8.124417 38 H 8.103961 10.335580 5.833619 3.490935 9.145912 39 H 6.619660 8.676750 4.888203 3.492330 7.480677 40 H 5.115267 7.205742 2.520765 5.645355 6.206770 41 H 4.181907 4.544949 4.920267 10.692399 4.576224 42 H 7.113287 6.226663 8.275347 14.906665 7.112567 43 H 6.704522 6.077661 7.445161 14.691759 6.963797 44 H 3.259599 3.955548 4.080065 10.965159 4.116279 45 H 2.520736 4.186082 2.760406 9.208933 3.749350 46 H 5.634852 6.959438 2.985558 9.629300 6.662825 47 H 6.634151 7.914825 3.468626 10.540055 7.738668 48 H 6.076907 6.932243 4.175805 11.318459 6.976686 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379850 1.552341 0.000000 14 C 4.787467 2.541636 1.563886 0.000000 15 C 5.883190 3.914314 2.559903 1.532918 0.000000 16 C 5.445185 2.965565 2.518999 1.503243 2.479218 17 C 7.206965 4.782692 4.811618 3.912248 4.669267 18 C 6.669424 4.379725 4.263873 3.667462 4.342953 19 C 10.374485 8.959076 8.918727 8.913585 9.256462 20 C 7.386160 5.359544 5.275986 4.929741 5.473939 21 C 8.379417 6.405370 6.522834 6.142213 6.763188 22 C 9.258884 7.483829 7.588413 7.339771 7.878741 23 C 9.256713 7.670927 7.619978 7.537287 7.927649 24 C 8.367795 6.824712 6.587813 6.593383 6.867914 25 C 7.390158 5.626422 5.332659 5.231824 5.558185 26 C 3.299739 2.514497 1.523586 2.534748 2.994841 27 C 3.724032 3.582629 2.532698 3.619725 3.661317 28 C 4.385377 4.722797 3.806959 4.766751 4.653908 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351612 4.392888 3.848361 4.420316 4.634198 31 C 3.660614 3.108406 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211545 6.628245 7.627542 33 H 1.081162 2.855914 3.585491 4.860573 5.904331 34 H 4.397142 2.661770 1.921872 2.470082 3.062077 35 H 4.899176 2.735811 2.167487 1.093491 2.153882 36 H 8.125466 5.740519 5.870903 4.948537 5.668862 37 H 8.625200 6.561858 6.816848 6.309132 7.040318 38 H 10.098577 8.346849 8.551275 8.271040 8.857016 39 H 8.614917 7.279883 6.928019 7.069131 7.210638 40 H 6.837040 5.136324 4.613999 4.607218 4.787277 41 H 4.018553 3.823989 2.724626 3.859936 3.813269 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996918 5.073692 4.697673 5.095519 5.347369 44 H 2.718996 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732533 4.175756 46 H 6.068697 4.220178 2.783011 2.168403 1.092503 47 H 6.834470 4.707049 3.511151 2.170146 1.092913 48 H 5.862973 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594643 2.534336 1.468775 4.227269 0.000000 21 C 4.719461 3.025721 2.501354 3.715882 1.402402 22 C 5.975354 4.403165 3.772237 2.451087 2.423364 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942212 3.762446 2.451167 2.423812 25 C 4.158057 3.762400 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749207 10.281015 6.755770 27 C 4.868255 7.229969 6.544739 10.512122 7.359889 28 C 6.122595 8.522756 7.897414 11.846386 8.739473 29 C 6.573672 8.983922 8.545614 12.897763 9.538756 30 C 5.869175 8.214647 7.958925 12.719562 9.088158 31 C 4.527892 6.852971 6.606901 11.479949 7.760434 32 H 6.768160 7.946671 7.060843 8.904210 7.157127 33 H 5.721263 7.616377 7.214062 11.287719 8.079080 34 H 2.423306 4.170788 3.155575 7.093347 3.768571 35 H 2.118879 4.261863 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603775 2.939257 37 H 4.825944 2.737555 2.728299 4.581537 2.162646 38 H 6.862951 5.066131 4.646251 2.673963 3.406732 39 H 6.183334 5.881620 4.632053 2.674489 3.407301 40 H 3.779795 4.033584 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746491 6.893092 42 H 7.638027 10.050816 9.622185 13.915194 10.609146 43 H 6.515046 8.776702 8.662097 13.614900 9.866104 44 H 3.376764 5.133199 5.001435 9.872522 6.121811 45 H 2.554183 3.920951 3.532046 8.118889 4.475631 46 H 2.763857 4.791719 4.182510 8.565530 5.078150 47 H 2.689338 4.480393 4.393031 9.430215 5.579035 48 H 3.434342 5.703696 5.399227 10.233807 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789240 2.410066 1.385614 0.000000 26 C 8.029981 9.070163 9.021932 7.912582 6.702582 27 C 8.693277 9.599861 9.351823 8.128863 7.044975 28 C 10.076037 10.982765 10.710326 9.465537 8.406247 29 C 10.839047 11.845424 11.699224 10.509089 9.368448 30 C 10.323063 11.429464 11.446180 10.350715 9.120960 31 C 8.969715 10.100025 10.178247 9.135206 7.873579 32 H 7.940304 8.389101 8.111436 7.339778 6.831404 33 H 9.098736 10.063315 10.119531 9.214522 8.156706 34 H 5.101023 5.995359 5.840104 4.722196 3.528029 35 H 6.800801 8.069984 8.397424 7.540832 6.166301 36 H 2.928281 4.248909 5.272151 5.287074 4.290801 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409863 3.873831 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244103 9.036033 8.656748 7.381719 6.399156 42 H 11.916335 12.911661 12.736543 11.525830 10.407189 43 H 11.054658 12.213261 12.312932 11.263316 10.000922 44 H 7.088652 8.245737 8.555085 7.776946 6.541097 45 H 5.419295 6.517972 6.812280 6.091281 4.901651 46 H 6.433229 7.420228 7.299546 6.144499 4.914655 47 H 6.774056 7.930412 8.086464 7.124127 5.812676 48 H 7.825987 8.928258 8.927686 7.816101 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385002 32 H 5.616962 5.600301 6.417971 7.181083 7.194826 33 H 3.148139 3.671615 4.080217 4.070574 3.593786 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762262 4.039805 4.996903 5.053599 4.100531 36 H 7.294817 8.306223 9.593913 10.024531 9.210573 37 H 8.335463 9.139998 10.509795 11.159191 10.518751 38 H 10.049586 10.624856 12.009972 12.843255 12.381187 39 H 8.134048 8.165219 9.447492 10.583506 10.567198 40 H 5.881324 6.107102 7.445911 8.457175 8.301705 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741663 3.991343 4.929886 4.986177 4.051224 45 H 3.459953 4.486553 5.711445 6.135349 5.431478 46 H 3.321364 3.651456 4.732492 5.438035 5.221048 47 H 4.004022 4.723063 5.635193 5.956285 5.402155 48 H 2.662843 3.187463 3.923781 4.232159 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462118 0.000000 33 H 3.094452 4.161893 0.000000 34 H 4.431156 5.026033 4.972612 0.000000 35 H 2.829465 7.117589 4.766396 3.474560 0.000000 36 H 7.850880 8.751889 8.539384 5.213390 5.205142 37 H 9.141977 8.403519 9.278427 5.631087 6.814893 38 H 11.035682 9.149380 10.906124 7.020001 8.938926 39 H 9.429198 7.385930 9.487604 5.010152 8.078577 40 H 7.113745 6.459362 7.565828 2.740019 5.624276 41 H 3.368894 5.262469 4.235552 3.170677 4.520369 42 H 3.389605 7.961000 4.837549 6.929719 6.060492 43 H 2.135754 7.984226 4.096516 6.552613 4.572663 44 H 2.806489 5.154001 2.676847 3.641807 2.556951 45 H 4.104419 4.599066 3.786388 2.555047 3.024805 46 H 4.246073 7.405857 6.245111 2.639479 3.062180 47 H 4.424373 8.587221 6.821979 3.870947 2.512268 48 H 3.062521 7.870435 5.725278 3.736997 2.475289 36 37 38 39 40 36 H 0.000000 37 H 2.305436 0.000000 38 H 4.707931 2.456661 0.000000 39 H 6.301651 4.959094 4.305496 0.000000 40 H 4.763473 4.299951 4.958049 2.472598 0.000000 41 H 8.202800 8.801682 10.082795 7.316140 5.416143 42 H 11.087534 12.242319 13.914797 11.558726 9.475757 43 H 9.723460 11.167158 13.133758 11.532014 9.223399 44 H 6.023861 7.103715 9.055090 8.290314 6.096518 45 H 4.826091 5.525937 7.338677 6.660617 4.587101 46 H 5.803126 6.868273 8.444909 6.372323 4.036989 47 H 5.371098 6.958209 8.858576 7.544115 5.157644 48 H 6.700429 8.105731 9.917365 8.081588 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477583 5.986157 4.529479 0.000000 45 H 4.562595 7.194355 6.082830 1.772392 0.000000 46 H 3.490519 6.393198 6.056325 4.762128 4.404015 47 H 4.891513 6.870248 5.982050 4.903854 4.822661 48 H 3.550622 5.129053 4.541981 4.412031 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595472991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000003 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3119 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2450 1406. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000027 0.000000622 0.000000266 2 9 0.000000313 0.000001076 0.000000647 3 9 -0.000000319 0.000000479 -0.000000050 4 8 -0.000000133 -0.000000012 -0.000000095 5 7 0.000000602 -0.000000306 0.000000457 6 7 0.000000608 -0.000000503 0.000000178 7 7 0.000001080 -0.000000442 0.000000588 8 7 -0.000000138 0.000000058 -0.000000144 9 7 -0.000000471 -0.000002026 -0.000001142 10 6 0.000000840 -0.000000639 0.000000259 11 6 0.000000763 -0.000000034 0.000000639 12 6 0.000000481 0.000000247 0.000000416 13 6 0.000000055 0.000000318 0.000000191 14 6 -0.000000185 0.000000606 0.000000113 15 6 -0.000000536 0.000000821 -0.000000077 16 6 -0.000000099 0.000000385 0.000000116 17 6 -0.000000134 0.000000114 -0.000000022 18 6 -0.000000158 -0.000000066 -0.000000203 19 6 -0.000000301 -0.000001777 -0.000000871 20 6 -0.000000200 -0.000000559 -0.000000345 21 6 -0.000000098 -0.000000645 -0.000000332 22 6 -0.000000200 -0.000001116 -0.000000522 23 6 -0.000000358 -0.000001303 -0.000000760 24 6 -0.000000427 -0.000001115 -0.000000817 25 6 -0.000000415 -0.000000807 -0.000000624 26 6 0.000000004 0.000000571 0.000000232 27 6 -0.000000139 0.000000424 0.000000056 28 6 -0.000000180 0.000000647 0.000000109 29 6 -0.000000032 0.000000980 0.000000373 30 6 0.000000140 0.000001126 0.000000545 31 6 0.000000161 0.000000906 0.000000436 32 1 0.000000883 -0.000001038 0.000000244 33 1 0.000000802 0.000000248 0.000000655 34 1 -0.000000150 -0.000000140 -0.000000142 35 1 -0.000000023 0.000000855 0.000000311 36 1 -0.000000021 0.000000112 0.000000021 37 1 0.000000064 -0.000000571 -0.000000193 38 1 -0.000000063 -0.000001260 -0.000000522 39 1 -0.000000571 -0.000001295 -0.000000922 40 1 -0.000000477 -0.000000583 -0.000000561 41 1 -0.000000256 0.000000138 -0.000000124 42 1 -0.000000049 0.000001137 0.000000406 43 1 0.000000247 0.000001402 0.000000726 44 1 0.000000565 0.000000404 0.000000580 45 1 0.000000470 0.000000070 0.000000339 46 1 -0.000000674 0.000000529 -0.000000281 47 1 -0.000000677 0.000000984 -0.000000118 48 1 -0.000000567 0.000000980 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000023 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 7.73D-12 DEPred=-1.80D-11 R=-4.30D-01 Trust test=-4.30D-01 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-8.05640420D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971150D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 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-0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.214604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976623 6.695422 2 9 0 -1.994688 10.815165 2.800203 3 9 0 2.387065 9.360033 -0.035994 4 8 0 1.081030 8.426379 4.479689 5 7 0 1.111809 11.204128 5.090490 6 7 0 2.122537 10.931637 5.940634 7 7 0 2.691124 12.623238 4.552736 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765543 4.212369 11.970364 10 6 0 3.042686 11.807410 5.578799 11 6 0 1.467815 12.209641 4.271989 12 6 0 -0.110346 10.433938 5.116216 13 6 0 -0.055250 9.193685 4.184281 14 6 0 -1.352907 8.342870 4.379063 15 6 0 -1.366170 7.118970 3.456170 16 6 0 -1.476041 7.894213 5.808498 17 6 0 -2.183969 7.277348 8.050532 18 6 0 -0.864698 7.031785 7.769193 19 6 0 2.980431 4.692431 11.260086 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115400 6.360247 10.059250 22 6 0 0.815453 5.786604 10.908682 23 6 0 2.015177 5.282124 10.387269 24 6 0 2.268704 5.360180 9.011580 25 6 0 1.328066 5.933186 8.170872 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185416 9.289381 1.978347 28 6 0 1.299982 9.719844 0.665839 29 6 0 0.336203 10.505666 0.054435 30 6 0 -0.782284 10.869044 0.796882 31 6 0 -0.894952 10.438600 2.108466 32 1 0 4.000115 11.862372 6.079618 33 1 0 0.813083 12.606166 3.508440 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211509 8.977347 4.142498 36 1 0 -2.733965 7.069993 8.957325 37 1 0 -1.029300 6.766896 10.479608 38 1 0 0.623721 5.734065 11.974925 39 1 0 3.197098 4.969570 8.608833 40 1 0 1.518927 5.987314 7.104943 41 1 0 1.958319 8.675347 2.423471 42 1 0 0.459783 10.823362 -0.974726 43 1 0 -1.569054 11.481937 0.371090 44 1 0 -0.941544 11.084413 4.839243 45 1 0 -0.251309 10.109643 6.148736 46 1 0 -0.485297 6.498883 3.638157 47 1 0 -2.260646 6.517207 3.635760 48 1 0 -1.365696 7.427318 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916358 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634438 4.241110 4.792580 0.000000 5 N 5.441400 3.879051 5.595337 2.844278 0.000000 6 N 5.931247 5.179520 6.185466 3.081464 1.348543 7 N 7.626804 5.319524 5.638918 4.495705 2.190271 8 N 2.553702 5.260921 7.401868 2.757459 4.375173 9 N 9.342805 12.683416 13.135877 9.004149 10.161676 10 C 7.211656 5.837833 6.159983 4.060481 2.081029 11 C 6.590662 4.012437 5.246333 3.808650 1.344522 12 C 4.083925 3.009983 5.825427 2.419677 1.444825 13 C 4.031224 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437447 3.842884 15 C 3.712541 3.806203 5.595029 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333872 9.519654 4.973068 5.919764 18 C 2.540639 6.346787 8.770156 4.068364 5.337647 19 C 8.183165 11.567597 12.236830 7.970187 9.162852 20 C 3.979676 7.629916 9.467177 4.744726 6.048307 21 C 4.695247 8.721914 10.824740 6.068925 7.046829 22 C 6.069245 9.946394 11.620038 6.954919 7.955423 23 C 6.759229 10.210638 11.198752 6.757106 7.996379 24 C 6.292593 9.301322 9.892999 5.599124 7.131976 25 C 4.977816 7.982387 8.956417 4.461151 6.108875 26 C 5.260882 2.372472 3.623992 2.357430 3.010319 27 C 6.418402 3.621675 2.346598 2.648089 3.654738 28 C 7.588178 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945814 5.143079 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602187 1.352672 4.066159 3.684594 3.674995 32 H 7.999001 6.912949 6.801789 4.784023 3.123134 33 H 6.771972 3.404830 5.057451 4.299505 2.134907 34 H 4.096823 4.775337 5.736814 0.977314 3.240275 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244515 10.599482 6.036820 6.843498 37 H 4.419104 8.734628 11.356663 6.573158 7.301779 38 H 6.765907 10.809680 12.669617 7.977234 8.806547 39 H 7.118197 9.739908 9.729612 5.785941 7.456332 40 H 4.922004 7.361007 7.944928 3.610090 5.607042 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364215 2.554670 4.507669 5.765411 5.434790 44 H 4.146816 2.310691 6.149883 3.359350 2.072128 45 H 3.494283 3.840548 6.765635 2.719232 2.043495 46 H 4.204402 4.648732 5.471383 2.622365 5.176809 47 H 3.462200 4.386495 6.569982 3.940044 5.954571 48 H 4.608832 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430787 0.000000 9 N 9.176365 11.265802 7.627323 0.000000 10 C 1.320824 1.357194 5.736143 9.952852 0.000000 11 C 2.201438 1.321502 5.663093 11.335823 2.085608 12 C 2.431695 3.599831 3.369526 10.035426 3.470162 13 C 3.293632 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169175 10.357331 6.776801 16 C 4.710963 6.426965 1.304380 8.888125 5.982037 17 C 6.029220 8.036146 2.305425 7.756021 7.344988 18 C 5.241760 7.365719 1.377540 6.858431 6.547677 19 C 8.243800 10.390858 6.482208 1.162479 9.105153 20 C 5.630242 7.867182 2.461140 5.389748 6.854079 21 C 6.547440 8.799053 3.730690 4.829850 7.727841 22 C 7.270580 9.521332 4.875024 3.508335 8.343760 23 C 7.190347 9.401629 5.085705 2.591206 8.170466 24 C 6.363428 8.532980 4.248315 3.508902 7.345053 25 C 5.530792 7.726942 2.867742 4.831009 6.645696 26 C 4.018074 4.363503 4.421553 11.335313 4.647519 27 C 4.390321 4.473168 5.177615 11.501022 4.770029 28 C 5.474350 5.047072 6.526874 12.814193 5.615347 29 C 6.166018 5.501316 7.202010 13.905226 6.287940 30 C 5.907630 5.408160 6.683547 13.778271 6.194970 31 C 4.902432 4.858707 5.358713 12.559586 5.424190 32 H 2.100209 2.150289 6.356991 9.658077 1.081901 33 H 3.230214 2.148926 6.155768 12.279128 3.145715 34 H 3.253732 5.037935 1.905804 8.155853 4.394666 35 H 5.082962 6.123449 3.320573 10.941008 6.138305 36 H 6.899154 8.925834 3.349426 7.712848 8.199222 37 H 6.919641 9.125027 4.072025 5.633691 8.124394 38 H 8.103942 10.335558 5.833616 3.490935 9.145892 39 H 6.619684 8.676783 4.888206 3.492330 7.480709 40 H 5.115300 7.205782 2.520770 5.645355 6.206808 41 H 4.181895 4.544954 4.920266 10.692398 4.576217 42 H 7.113275 6.226657 8.275346 14.906664 7.112554 43 H 6.704514 6.077652 7.445160 14.691757 6.963786 44 H 3.259601 3.955546 4.080060 10.965151 4.116279 45 H 2.520739 4.186082 2.760403 9.208925 3.749352 46 H 5.634848 6.959441 2.985559 9.629302 6.662823 47 H 6.634149 7.914827 3.468628 10.540059 7.738668 48 H 6.076901 6.932243 4.175805 11.318461 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518999 1.503243 2.479218 17 C 7.206970 4.782696 4.811619 3.912248 4.669265 18 C 6.669426 4.379724 4.263873 3.667462 4.342953 19 C 10.374485 8.959070 8.918724 8.913585 9.256464 20 C 7.386162 5.359541 5.275984 4.929740 5.473940 21 C 8.379401 6.405355 6.522825 6.142210 6.763191 22 C 9.258870 7.483815 7.588405 7.339769 7.878744 23 C 9.256713 7.670921 7.619976 7.537287 7.927650 24 C 8.367811 6.824717 6.587817 6.593385 6.867913 25 C 7.390176 5.626430 5.332665 5.231826 5.558183 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724039 3.582629 2.532698 3.619725 3.661316 28 C 4.385383 4.722797 3.806959 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420316 4.634198 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211542 6.628245 7.627539 33 H 1.081162 2.855913 3.585497 4.860576 5.904337 34 H 4.397150 2.661770 1.921872 2.470083 3.062076 35 H 4.899175 2.735812 2.167487 1.093491 2.153882 36 H 8.125472 5.740524 5.870905 4.948537 5.668859 37 H 8.625172 6.561833 6.816833 6.309126 7.040321 38 H 10.098554 8.346829 8.551263 8.271036 8.857021 39 H 8.614944 7.279896 6.928028 7.069134 7.210636 40 H 6.837075 5.136344 4.614013 4.607223 4.787272 41 H 4.018563 3.823989 2.724626 3.859935 3.813267 42 H 5.519594 6.129948 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718993 1.091202 2.188457 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068702 4.220177 2.783011 2.168403 1.092503 47 H 6.834473 4.707050 3.511151 2.170146 1.092913 48 H 5.862976 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281013 6.755768 27 C 4.868255 7.229969 6.544739 10.512121 7.359888 28 C 6.122595 8.522757 7.897413 11.846385 8.739472 29 C 6.573672 8.983923 8.545613 12.897761 9.538755 30 C 5.869175 8.214648 7.958924 12.719560 9.088156 31 C 4.527892 6.852972 6.606901 11.479947 7.760432 32 H 6.768166 7.946687 7.060852 8.904215 7.157136 33 H 5.721263 7.616378 7.214062 11.287719 8.079079 34 H 2.423306 4.170789 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825939 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746491 6.893091 42 H 7.638027 10.050817 9.622184 13.915193 10.609145 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376761 5.133200 5.001431 9.872514 6.121805 45 H 2.554185 3.920957 3.532045 8.118881 4.475626 46 H 2.763856 4.791716 4.182510 8.565532 5.078150 47 H 2.689339 4.480391 4.393032 9.430219 5.579037 48 H 3.434342 5.703695 5.399227 10.233809 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070155 9.021931 7.912586 6.702588 27 C 8.693270 9.599854 9.351822 8.128868 7.044981 28 C 10.076029 10.982758 10.710325 9.465542 8.406253 29 C 10.839039 11.845417 11.699222 10.509093 9.368453 30 C 10.323054 11.429456 11.446178 10.350719 9.120965 31 C 8.969706 10.100017 10.178245 9.135210 7.873584 32 H 7.940296 8.389093 8.111442 7.339801 6.831430 33 H 9.098719 10.063300 10.119531 9.214537 8.156723 34 H 5.101016 5.995353 5.840102 4.722200 3.528035 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928286 4.248911 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244096 9.036027 8.656747 7.381724 6.399162 42 H 11.916327 12.911654 12.736542 11.525835 10.407194 43 H 11.054650 12.213253 12.312930 11.263320 10.000927 44 H 7.088634 8.245721 8.555077 7.776949 6.541102 45 H 5.419277 6.517955 6.812273 6.091285 4.901658 46 H 6.433233 7.420231 7.299547 6.144497 4.914652 47 H 6.774064 7.930420 8.086467 7.124125 5.812673 48 H 7.825989 8.928260 8.927687 7.816101 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616954 5.600289 6.417955 7.181067 7.194813 33 H 3.148150 3.671632 4.080234 4.070586 3.593791 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294818 8.306224 9.593913 10.024532 9.210574 37 H 8.335449 9.139986 10.509782 11.159177 10.518737 38 H 10.049575 10.624846 12.009962 12.843245 12.381176 39 H 8.134058 8.165230 9.447503 10.583516 10.567207 40 H 5.881337 6.107115 7.445923 8.457187 8.301717 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462108 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026034 4.972621 0.000000 35 H 2.829465 7.117589 4.766395 3.474561 0.000000 36 H 7.850882 8.751909 8.539385 5.213391 5.205144 37 H 9.141963 8.403499 9.278396 5.631075 6.814887 38 H 11.035671 9.149362 10.906099 7.019992 8.938922 39 H 9.429207 7.385965 9.487631 5.010161 8.078581 40 H 7.113757 6.459403 7.565861 2.740036 5.624281 41 H 3.368894 5.262458 4.235571 3.170677 4.520368 42 H 3.389605 7.960983 4.837560 6.929719 6.060491 43 H 2.135754 7.984214 4.096516 6.552614 4.572662 44 H 2.806490 5.154002 2.676842 3.641806 2.556950 45 H 4.104420 4.599069 3.786385 2.555046 3.024809 46 H 4.246073 7.405853 6.245120 2.639478 3.062180 47 H 4.424373 8.587220 6.821983 3.870947 2.512267 48 H 3.062522 7.870428 5.725285 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707936 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801670 10.082785 7.316150 5.416158 42 H 11.087535 12.242306 13.914786 11.558736 9.475769 43 H 9.723461 11.167144 13.133746 11.532023 9.223410 44 H 6.023864 7.103687 9.055067 8.290324 6.096535 45 H 4.826099 5.525911 7.338654 6.660627 4.587120 46 H 5.803122 6.868276 8.444914 6.372320 4.036982 47 H 5.371095 6.958219 8.858586 7.544110 5.157634 48 H 6.700426 8.105733 9.917367 8.081587 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477584 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393198 6.056326 4.762127 4.404015 47 H 4.891511 6.870247 5.982050 4.903853 4.822664 48 H 3.550620 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594841621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000020 0.000000 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3165 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3131 1505. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000030 0.000000614 0.000000204 2 9 0.000000316 0.000001062 0.000000640 3 9 -0.000000321 0.000000488 -0.000000049 4 8 -0.000000106 -0.000000016 -0.000000067 5 7 0.000000634 0.000000006 0.000000334 6 7 0.000000734 -0.000000610 0.000000331 7 7 0.000000833 -0.000000474 0.000000532 8 7 -0.000000188 0.000000025 -0.000000125 9 7 -0.000000469 -0.000002033 -0.000001136 10 6 0.000000845 -0.000000668 0.000000351 11 6 0.000000844 -0.000000034 0.000000468 12 6 0.000000401 0.000000128 0.000000411 13 6 0.000000012 0.000000319 0.000000129 14 6 -0.000000142 0.000000668 0.000000149 15 6 -0.000000539 0.000000771 -0.000000090 16 6 -0.000000190 0.000000377 -0.000000011 17 6 -0.000000017 0.000000152 0.000000013 18 6 -0.000000152 -0.000000167 -0.000000042 19 6 -0.000000250 -0.000001805 -0.000000823 20 6 -0.000000212 -0.000000528 -0.000000363 21 6 -0.000000081 -0.000000719 -0.000000412 22 6 -0.000000280 -0.000001054 -0.000000517 23 6 -0.000000382 -0.000001286 -0.000000819 24 6 -0.000000431 -0.000001126 -0.000000873 25 6 -0.000000444 -0.000000712 -0.000000539 26 6 0.000000032 0.000000570 0.000000234 27 6 -0.000000156 0.000000425 0.000000066 28 6 -0.000000160 0.000000618 0.000000141 29 6 -0.000000028 0.000000982 0.000000350 30 6 0.000000124 0.000001131 0.000000525 31 6 0.000000158 0.000000917 0.000000502 32 1 0.000000897 -0.000001035 0.000000264 33 1 0.000000849 0.000000214 0.000000720 34 1 -0.000000135 -0.000000108 -0.000000170 35 1 -0.000000017 0.000000864 0.000000337 36 1 -0.000000022 0.000000144 0.000000037 37 1 0.000000052 -0.000000580 -0.000000178 38 1 -0.000000058 -0.000001273 -0.000000517 39 1 -0.000000563 -0.000001296 -0.000000920 40 1 -0.000000459 -0.000000597 -0.000000577 41 1 -0.000000256 0.000000149 -0.000000136 42 1 -0.000000052 0.000001141 0.000000404 43 1 0.000000244 0.000001403 0.000000720 44 1 0.000000592 0.000000440 0.000000578 45 1 0.000000458 0.000000004 0.000000361 46 1 -0.000000694 0.000000537 -0.000000292 47 1 -0.000000681 0.000000986 -0.000000112 48 1 -0.000000571 0.000000981 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000022 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 1.64D-11 DEPred=-4.21D-12 R=-3.88D+00 Trust test=-3.88D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-4.55982809D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.027629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976635 6.695427 2 9 0 -1.994689 10.815162 2.800200 3 9 0 2.387067 9.360030 -0.035993 4 8 0 1.081031 8.426382 4.479691 5 7 0 1.111808 11.204133 5.090487 6 7 0 2.122535 10.931646 5.940634 7 7 0 2.691122 12.623243 4.552731 8 7 0 -0.489727 7.380871 6.490464 9 7 0 3.765539 4.212353 11.970360 10 6 0 3.042683 11.807419 5.578797 11 6 0 1.467813 12.209643 4.271983 12 6 0 -0.110347 10.433941 5.116214 13 6 0 -0.055249 9.193687 4.184282 14 6 0 -1.352906 8.342871 4.379065 15 6 0 -1.366168 7.118970 3.456174 16 6 0 -1.476039 7.894217 5.808501 17 6 0 -2.183965 7.277358 8.050537 18 6 0 -0.864697 7.031789 7.769196 19 6 0 2.980428 4.692419 11.260083 20 6 0 0.122871 6.437171 8.679382 21 6 0 -0.115402 6.360238 10.059251 22 6 0 0.815449 5.786591 10.908681 23 6 0 2.015175 5.282116 10.387268 24 6 0 2.268706 5.360182 9.011580 25 6 0 1.328068 5.933192 8.170873 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185418 9.289380 1.978348 28 6 0 1.299982 9.719841 0.665839 29 6 0 0.336203 10.505661 0.054433 30 6 0 -0.782285 10.869039 0.796879 31 6 0 -0.894952 10.438597 2.108464 32 1 0 4.000110 11.862384 6.079618 33 1 0 0.813083 12.606165 3.508432 34 1 0 0.897909 7.979769 5.329482 35 1 0 -2.211508 8.977347 4.142499 36 1 0 -2.733961 7.070008 8.957331 37 1 0 -1.029304 6.766881 10.479609 38 1 0 0.623714 5.734044 11.974923 39 1 0 3.197101 4.969576 8.608833 40 1 0 1.518932 5.987327 7.104945 41 1 0 1.958321 8.675348 2.423473 42 1 0 0.459783 10.823355 -0.974728 43 1 0 -1.569056 11.481930 0.371086 44 1 0 -0.941545 11.084416 4.839240 45 1 0 -0.251309 10.109649 6.148734 46 1 0 -0.485295 6.498883 3.638163 47 1 0 -2.260644 6.517206 3.635765 48 1 0 -1.365694 7.427316 2.407834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441395 3.879051 5.595337 2.844278 0.000000 6 N 5.931241 5.179520 6.185469 3.081466 1.348543 7 N 7.626798 5.319525 5.638917 4.495705 2.190271 8 N 2.553702 5.260923 7.401868 2.757460 4.375178 9 N 9.342806 12.683420 13.135877 9.004152 10.161689 10 C 7.211650 5.837833 6.159985 4.060483 2.081029 11 C 6.590656 4.012437 5.246330 3.808649 1.344522 12 C 4.083920 3.009983 5.825427 2.419677 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712544 3.806202 5.595030 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333870 9.519654 4.973067 5.919761 18 C 2.540639 6.346788 8.770157 4.068365 5.337650 19 C 8.183166 11.567601 12.236830 7.970189 9.162864 20 C 3.979676 7.629918 9.467177 4.744728 6.048313 21 C 4.695247 8.721920 10.824743 6.068929 7.046842 22 C 6.069245 9.946400 11.620041 6.954923 7.955437 23 C 6.759229 10.210642 11.198752 6.757107 7.996389 24 C 6.292593 9.301322 9.892997 5.599123 7.131981 25 C 4.977816 7.982386 8.956414 4.461150 6.108876 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648090 3.654737 28 C 7.588177 4.075548 1.343050 4.033168 4.670765 29 C 7.835391 3.614981 2.350891 4.945814 5.143079 30 C 6.922492 2.342247 3.607710 4.796000 4.704778 31 C 5.602185 1.352672 4.066159 3.684594 3.674995 32 H 7.998995 6.912950 6.801793 4.784025 3.123134 33 H 6.771967 3.404830 5.057446 4.299502 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240277 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447718 7.244513 10.599482 6.036819 6.843494 37 H 4.419104 8.734636 11.356668 6.573164 7.301795 38 H 6.765907 10.809688 12.669621 7.977239 8.806564 39 H 7.118197 9.739907 9.729607 5.785938 7.456333 40 H 4.922004 7.361003 7.944922 3.610085 5.607037 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112034 43 H 7.364213 2.554670 4.507669 5.765411 5.434790 44 H 4.146810 2.310691 6.149883 3.359350 2.072128 45 H 3.494277 3.840548 6.765634 2.719232 2.043495 46 H 4.204405 4.648732 5.471384 2.622366 5.176809 47 H 3.462205 4.386493 6.569982 3.940045 5.954572 48 H 4.608834 3.468009 4.877591 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442323 6.430791 0.000000 9 N 9.176380 11.265818 7.627324 0.000000 10 C 1.320824 1.357194 5.736147 9.952870 0.000000 11 C 2.201438 1.321502 5.663096 11.335837 2.085608 12 C 2.431695 3.599831 3.369529 10.035436 3.470162 13 C 3.293633 4.409100 2.965391 10.001756 4.286427 14 C 4.606403 5.891172 2.475586 10.044273 5.723955 15 C 5.734116 6.925392 3.169172 10.357326 6.776803 16 C 4.710963 6.426965 1.304380 8.888125 5.982037 17 C 6.029217 8.036143 2.305425 7.756022 7.344985 18 C 5.241763 7.365721 1.377540 6.858431 6.547679 19 C 8.243815 10.390873 6.482208 1.162479 9.105169 20 C 5.630249 7.867188 2.461140 5.389748 6.854086 21 C 6.547453 8.799067 3.730691 4.829850 7.727855 22 C 7.270596 9.521348 4.875024 3.508336 8.343776 23 C 7.190359 9.401641 5.085705 2.591206 8.170479 24 C 6.363434 8.532985 4.248314 3.508903 7.345060 25 C 5.530795 7.726943 2.867740 4.831009 6.645699 26 C 4.018076 4.363503 4.421554 11.335316 4.647520 27 C 4.390323 4.473168 5.177616 11.501023 4.770031 28 C 5.474352 5.047073 6.526875 12.814195 5.615350 29 C 6.166020 5.501316 7.202011 13.905229 6.287942 30 C 5.907631 5.408161 6.683547 13.778274 6.194972 31 C 4.902433 4.858708 5.358714 12.559589 5.424192 32 H 2.100209 2.150289 6.356996 9.658097 1.081901 33 H 3.230214 2.148926 6.155771 12.279141 3.145715 34 H 3.253735 5.037936 1.905805 8.155856 4.394669 35 H 5.082962 6.123449 3.320573 10.941009 6.138305 36 H 6.899149 8.925830 3.349426 7.712849 8.199217 37 H 6.919657 9.125044 4.072028 5.633691 8.124411 38 H 8.103961 10.335578 5.833617 3.490935 9.145913 39 H 6.619687 8.676785 4.888204 3.492331 7.480712 40 H 5.115296 7.205776 2.520768 5.645355 6.206804 41 H 4.181897 4.544954 4.920267 10.692399 4.576219 42 H 7.113277 6.226658 8.275346 14.906666 7.112556 43 H 6.704515 6.077653 7.445161 14.691760 6.963788 44 H 3.259600 3.955546 4.080064 10.965161 4.116279 45 H 2.520738 4.186082 2.760407 9.208935 3.749352 46 H 5.634850 6.959442 2.985556 9.629295 6.662826 47 H 6.634150 7.914827 3.468626 10.540052 7.738669 48 H 6.076902 6.932243 4.175804 11.318455 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787468 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669429 4.379726 4.263873 3.667462 4.342952 19 C 10.374498 8.959079 8.918728 8.913585 9.256459 20 C 7.386168 5.359546 5.275986 4.929740 5.473937 21 C 8.379414 6.405365 6.522830 6.142212 6.763188 22 C 9.258885 7.483825 7.588410 7.339770 7.878740 23 C 9.256724 7.670929 7.619979 7.537287 7.927646 24 C 8.367815 6.824720 6.587817 6.593383 6.867909 25 C 7.390177 5.626431 5.332664 5.231825 5.558180 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619725 3.661317 28 C 4.385381 4.722797 3.806959 4.766750 4.653908 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420315 4.634198 31 C 3.660612 3.108406 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211544 6.628246 7.627541 33 H 1.081162 2.855913 3.585496 4.860575 5.904335 34 H 4.397150 2.661771 1.921872 2.470082 3.062075 35 H 4.899175 2.735812 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870903 4.948537 5.668861 37 H 8.625189 6.561846 6.816841 6.309129 7.040318 38 H 10.098573 8.346842 8.551270 8.271038 8.857016 39 H 8.614945 7.279896 6.928026 7.069132 7.210632 40 H 6.837069 5.136339 4.614008 4.607219 4.787270 41 H 4.018561 3.823989 2.724626 3.859936 3.813268 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347369 44 H 2.718993 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068702 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236863 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227270 0.000000 21 C 4.719460 3.025722 2.501354 3.715883 1.402402 22 C 5.975353 4.403165 3.772237 2.451087 2.423364 23 C 6.322717 5.203277 4.267237 1.428727 2.798543 24 C 5.541134 4.942211 3.762446 2.451167 2.423812 25 C 4.158058 3.762399 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749207 10.281016 6.755769 27 C 4.868255 7.229969 6.544739 10.512123 7.359889 28 C 6.122595 8.522756 7.897414 11.846387 8.739473 29 C 6.573672 8.983922 8.545614 12.897763 9.538756 30 C 5.869175 8.214647 7.958925 12.719563 9.088158 31 C 4.527892 6.852971 6.606901 11.479950 7.760434 32 H 6.768166 7.946683 7.060855 8.904233 7.157143 33 H 5.721263 7.616377 7.214064 11.287730 8.079084 34 H 2.423306 4.170788 3.155575 7.093348 3.768571 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825942 2.737558 2.728298 4.581537 2.162646 38 H 6.862950 5.066132 4.646251 2.673963 3.406732 39 H 6.183335 5.881618 4.632053 2.674489 3.407301 40 H 3.779796 4.033581 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746492 6.893091 42 H 7.638027 10.050816 9.622184 13.915195 10.609145 43 H 6.515046 8.776702 8.662097 13.614901 9.866103 44 H 3.376761 5.133198 5.001433 9.872523 6.121810 45 H 2.554185 3.920954 3.532048 8.118891 4.475632 46 H 2.763856 4.791717 4.182508 8.565525 5.078146 47 H 2.689339 4.480392 4.393030 9.430212 5.579033 48 H 3.434342 5.703696 5.399226 10.233804 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029977 9.070160 9.021933 7.912585 6.702586 27 C 8.693273 9.599858 9.351823 8.128867 7.044979 28 C 10.076033 10.982762 10.710326 9.465540 8.406250 29 C 10.839043 11.845421 11.699224 10.509092 9.368451 30 C 10.323059 11.429461 11.446180 10.350718 9.120963 31 C 8.969711 10.100023 10.178248 9.135209 7.873583 32 H 7.940311 8.389111 8.111457 7.339809 6.831433 33 H 9.098732 10.063314 10.119540 9.214540 8.156724 34 H 5.101019 5.995356 5.840104 4.722200 3.528034 35 H 6.800800 8.069983 8.397424 7.540833 6.166303 36 H 2.928284 4.248910 5.272150 5.287071 4.290798 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244099 9.036030 8.656747 7.381722 6.399160 42 H 11.916331 12.911658 12.736543 11.525833 10.407192 43 H 11.054654 12.213258 12.312933 11.263319 10.000926 44 H 7.088645 8.245732 8.555085 7.776952 6.541103 45 H 5.419289 6.517967 6.812282 6.091289 4.901660 46 H 6.433228 7.420225 7.299541 6.144492 4.914648 47 H 6.774058 7.930413 8.086461 7.124121 5.812670 48 H 7.825986 8.928256 8.927682 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600292 6.417959 7.181071 7.194815 33 H 3.148147 3.671628 4.080230 4.070582 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053599 4.100530 36 H 7.294817 8.306224 9.593913 10.024531 9.210573 37 H 8.335456 9.139991 10.509788 11.159184 10.518744 38 H 10.049582 10.624851 12.009967 12.843250 12.381182 39 H 8.134055 8.165226 9.447499 10.583512 10.567204 40 H 5.881332 6.107110 7.445918 8.457181 8.301711 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651457 4.732493 5.438037 5.221049 47 H 4.004022 4.723062 5.635192 5.956284 5.402154 48 H 2.662843 3.187462 3.923780 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094453 4.161893 0.000000 34 H 4.431156 5.026038 4.972621 0.000000 35 H 2.829464 7.117589 4.766394 3.474561 0.000000 36 H 7.850881 8.751903 8.539383 5.213390 5.205143 37 H 9.141970 8.403516 9.278413 5.631080 6.814891 38 H 11.035678 9.149384 10.906117 7.019997 8.938925 39 H 9.429204 7.385970 9.487630 5.010159 8.078579 40 H 7.113752 6.459399 7.565854 2.740030 5.624278 41 H 3.368894 5.262461 4.235567 3.170677 4.520369 42 H 3.389605 7.960986 4.837557 6.929719 6.060491 43 H 2.135754 7.984216 4.096514 6.552613 4.572662 44 H 2.806490 5.154002 2.676843 3.641807 2.556950 45 H 4.104420 4.599068 3.786386 2.555047 3.024809 46 H 4.246074 7.405856 6.245118 2.639477 3.062180 47 H 4.424372 8.587222 6.821981 3.870946 2.512267 48 H 3.062521 7.870431 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305443 0.000000 38 H 4.707934 2.456662 0.000000 39 H 6.301648 4.959094 4.305496 0.000000 40 H 4.763469 4.299950 4.958049 2.472599 0.000000 41 H 8.202800 8.801675 10.082790 7.316146 5.416152 42 H 11.087535 12.242312 13.914792 11.558732 9.475763 43 H 9.723460 11.167151 13.133754 11.532020 9.223405 44 H 6.023861 7.103701 9.055081 8.290325 6.096531 45 H 4.826095 5.525925 7.338669 6.660628 4.587116 46 H 5.803123 6.868272 8.444907 6.372314 4.036979 47 H 5.371097 6.958213 8.858579 7.544106 5.157633 48 H 6.700428 8.105731 9.917364 8.081582 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477584 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772392 0.000000 46 H 3.490520 6.393199 6.056326 4.762127 4.404015 47 H 4.891512 6.870247 5.982049 4.903853 4.822663 48 H 3.550621 5.129052 4.541982 4.412030 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593128991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000014 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2203. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2203. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2581 2476. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.83D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000000596 0.000000234 2 9 0.000000318 0.000001068 0.000000644 3 9 -0.000000328 0.000000485 -0.000000044 4 8 -0.000000114 -0.000000010 -0.000000103 5 7 0.000000625 -0.000000189 0.000000441 6 7 0.000000604 -0.000000518 0.000000216 7 7 0.000000995 -0.000000386 0.000000515 8 7 -0.000000170 -0.000000002 -0.000000109 9 7 -0.000000429 -0.000002051 -0.000001102 10 6 0.000000829 -0.000000703 0.000000316 11 6 0.000000796 -0.000000096 0.000000623 12 6 0.000000467 0.000000192 0.000000383 13 6 0.000000049 0.000000342 0.000000185 14 6 -0.000000142 0.000000619 0.000000119 15 6 -0.000000548 0.000000787 -0.000000090 16 6 -0.000000097 0.000000384 0.000000121 17 6 -0.000000070 0.000000149 0.000000005 18 6 -0.000000145 -0.000000073 -0.000000233 19 6 -0.000000501 -0.000001657 -0.000001048 20 6 -0.000000211 -0.000000531 -0.000000372 21 6 -0.000000090 -0.000000733 -0.000000319 22 6 -0.000000059 -0.000001144 -0.000000552 23 6 -0.000000323 -0.000001322 -0.000000736 24 6 -0.000000459 -0.000001149 -0.000000683 25 6 -0.000000357 -0.000000763 -0.000000566 26 6 0.000000002 0.000000560 0.000000238 27 6 -0.000000124 0.000000412 0.000000040 28 6 -0.000000175 0.000000645 0.000000104 29 6 -0.000000030 0.000000981 0.000000375 30 6 0.000000149 0.000001122 0.000000535 31 6 0.000000131 0.000000933 0.000000440 32 1 0.000000904 -0.000001032 0.000000244 33 1 0.000000822 0.000000249 0.000000688 34 1 -0.000000158 -0.000000124 -0.000000141 35 1 -0.000000018 0.000000883 0.000000327 36 1 -0.000000029 0.000000132 0.000000034 37 1 0.000000048 -0.000000552 -0.000000185 38 1 -0.000000060 -0.000001240 -0.000000550 39 1 -0.000000606 -0.000001292 -0.000000923 40 1 -0.000000486 -0.000000607 -0.000000577 41 1 -0.000000257 0.000000140 -0.000000125 42 1 -0.000000049 0.000001137 0.000000411 43 1 0.000000251 0.000001400 0.000000727 44 1 0.000000571 0.000000427 0.000000593 45 1 0.000000468 0.000000028 0.000000336 46 1 -0.000000680 0.000000538 -0.000000286 47 1 -0.000000682 0.000000982 -0.000000113 48 1 -0.000000571 0.000000984 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000597 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 0.000000022 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -2.55D-11 DEPred=-1.03D-12 R= 2.48D+01 Trust test= 2.48D+01 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-9.19668110D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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0.00000 3.13965 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11741 0.00000 0.00000 0.00000 0.00000 -3.11741 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13301 -0.00000 0.00000 -0.00000 -0.00000 -3.13301 D99 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.469438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976625 6.695422 2 9 0 -1.994689 10.815161 2.800202 3 9 0 2.387070 9.360039 -0.035991 4 8 0 1.081031 8.426378 4.479689 5 7 0 1.111805 11.204129 5.090490 6 7 0 2.122537 10.931638 5.940631 7 7 0 2.691114 12.623248 4.552739 8 7 0 -0.489728 7.380867 6.490460 9 7 0 3.765541 4.212364 11.970363 10 6 0 3.042681 11.807416 5.578797 11 6 0 1.467805 12.209648 4.271994 12 6 0 -0.110348 10.433935 5.116217 13 6 0 -0.055249 9.193683 4.184281 14 6 0 -1.352906 8.342866 4.379061 15 6 0 -1.366166 7.118967 3.456168 16 6 0 -1.476040 7.894210 5.808497 17 6 0 -2.183967 7.277350 8.050532 18 6 0 -0.864697 7.031784 7.769192 19 6 0 2.980429 4.692427 11.260085 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115391 6.360265 10.059252 22 6 0 0.815461 5.786621 10.908684 23 6 0 2.015176 5.282121 10.387268 24 6 0 2.268695 5.360159 9.011577 25 6 0 1.328057 5.933167 8.170869 26 6 0 0.069021 9.646631 2.734899 27 6 0 1.185419 9.289383 1.978348 28 6 0 1.299985 9.719847 0.665841 29 6 0 0.336206 10.505669 0.054436 30 6 0 -0.782282 10.869045 0.796883 31 6 0 -0.894951 10.438599 2.108466 32 1 0 4.000111 11.862379 6.079614 33 1 0 0.813070 12.606175 3.508449 34 1 0 0.897910 7.979764 5.329480 35 1 0 -2.211508 8.977343 4.142495 36 1 0 -2.733962 7.069997 8.957326 37 1 0 -1.029283 6.766930 10.479611 38 1 0 0.623736 5.734096 11.974929 39 1 0 3.197082 4.969534 8.608828 40 1 0 1.518912 5.987281 7.104938 41 1 0 1.958323 8.675350 2.423473 42 1 0 0.459787 10.823366 -0.974724 43 1 0 -1.569053 11.481936 0.371090 44 1 0 -0.941547 11.084409 4.839244 45 1 0 -0.251309 10.109640 6.148736 46 1 0 -0.485293 6.498881 3.638157 47 1 0 -2.260642 6.517203 3.635757 48 1 0 -1.365690 7.427315 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879049 5.595336 2.844280 0.000000 6 N 5.931246 5.179518 6.185459 3.081463 1.348543 7 N 7.626799 5.319521 5.638920 4.495711 2.190271 8 N 2.553702 5.260921 7.401868 2.757459 4.375176 9 N 9.342805 12.683416 13.135878 9.004150 10.161680 10 C 7.211653 5.837830 6.159978 4.060483 2.081029 11 C 6.590655 4.012434 5.246338 3.808656 1.344522 12 C 4.083920 3.009983 5.825426 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712544 3.806204 5.595030 2.957312 5.049743 16 C 1.734623 4.225019 7.157535 2.930452 4.262399 17 C 1.713046 6.333869 9.519655 4.973067 5.919760 18 C 2.540639 6.346786 8.770157 4.068364 5.337646 19 C 8.183165 11.567597 12.236830 7.970187 9.162856 20 C 3.979676 7.629915 9.467177 4.744726 6.048307 21 C 4.695248 8.721908 10.824735 6.068919 7.046817 22 C 6.069246 9.946389 11.620034 6.954914 7.955413 23 C 6.759228 10.210638 11.198752 6.757105 7.996382 24 C 6.292592 9.301326 9.893005 5.599130 7.131992 25 C 4.977815 7.982392 8.956423 4.461159 6.108891 26 C 5.260880 2.372472 3.623992 2.357430 3.010318 27 C 6.418402 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670763 29 C 7.835391 3.614981 2.350891 4.945814 5.143077 30 C 6.922492 2.342247 3.607710 4.796000 4.704776 31 C 5.602185 1.352672 4.066159 3.684594 3.674993 32 H 7.999000 6.912947 6.801781 4.784024 3.123134 33 H 6.771964 3.404827 5.057463 4.299512 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240278 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244512 10.599482 6.036819 6.843493 37 H 4.419105 8.734616 11.356654 6.573147 7.301755 38 H 6.765908 10.809671 12.669610 7.977226 8.806530 39 H 7.118195 9.739917 9.729623 5.785952 7.456357 40 H 4.922002 7.361017 7.944939 3.610106 5.607071 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869090 4.502731 2.595567 5.990168 6.112032 43 H 7.364213 2.554670 4.507669 5.765411 5.434788 44 H 4.146809 2.310692 6.149884 3.359350 2.072128 45 H 3.494278 3.840549 6.765634 2.719232 2.043495 46 H 4.204405 4.648733 5.471386 2.622364 5.176810 47 H 3.462205 4.386494 6.569983 3.940044 5.954572 48 H 4.608835 3.468011 4.877591 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442321 6.430791 0.000000 9 N 9.176371 11.265812 7.627323 0.000000 10 C 1.320824 1.357194 5.736147 9.952862 0.000000 11 C 2.201438 1.321502 5.663096 11.335830 2.085608 12 C 2.431695 3.599831 3.369526 10.035427 3.470162 13 C 3.293630 4.409102 2.965390 10.001752 4.286426 14 C 4.606402 5.891173 2.475586 10.044273 5.723955 15 C 5.734114 6.925395 3.169173 10.357329 6.776802 16 C 4.710964 6.426966 1.304380 8.888125 5.982039 17 C 6.029219 8.036142 2.305425 7.756021 7.344986 18 C 5.241762 7.365719 1.377540 6.858431 6.547679 19 C 8.243806 10.390867 6.482208 1.162479 9.105162 20 C 5.630245 7.867184 2.461140 5.389747 6.854083 21 C 6.547428 8.799040 3.730688 4.829850 7.727830 22 C 7.270571 9.521322 4.875022 3.508335 8.343751 23 C 7.190352 9.401636 5.085704 2.591206 8.170473 24 C 6.363447 8.533003 4.248316 3.508902 7.345077 25 C 5.530812 7.726964 2.867743 4.831009 6.645719 26 C 4.018070 4.363503 4.421553 11.335313 4.647516 27 C 4.390316 4.473171 5.177616 11.501022 4.770026 28 C 5.474343 5.047073 6.526875 12.814194 5.615343 29 C 6.166013 5.501314 7.202011 13.905227 6.287934 30 C 5.907625 5.408157 6.683547 13.778271 6.194965 31 C 4.902428 4.858705 5.358713 12.559586 5.424187 32 H 2.100209 2.150289 6.356996 9.658089 1.081901 33 H 3.230214 2.148926 6.155771 12.279134 3.145715 34 H 3.253733 5.037941 1.905805 8.155853 4.394670 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899152 8.925829 3.349426 7.712846 8.199220 37 H 6.919618 9.125000 4.072022 5.633692 8.124369 38 H 8.103926 10.335539 5.833614 3.490935 9.145874 39 H 6.619714 8.676820 4.888208 3.492330 7.480746 40 H 5.115334 7.205819 2.520773 5.645355 6.206847 41 H 4.181890 4.544959 4.920267 10.692399 4.576215 42 H 7.113269 6.226656 8.275346 14.906664 7.112548 43 H 6.704510 6.077648 7.445160 14.691757 6.963781 44 H 3.259601 3.955545 4.080059 10.965151 4.116279 45 H 2.520741 4.186082 2.760403 9.208924 3.749353 46 H 5.634847 6.959446 2.985557 9.629300 6.662825 47 H 6.634149 7.914829 3.468628 10.540057 7.738669 48 H 6.076898 6.932244 4.175804 11.318458 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379856 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883196 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965564 2.518998 1.503243 2.479218 17 C 7.206965 4.782691 4.811618 3.912248 4.669267 18 C 6.669425 4.379721 4.263871 3.667461 4.342954 19 C 10.374491 8.959070 8.918725 8.913584 9.256462 20 C 7.386163 5.359539 5.275983 4.929740 5.473939 21 C 8.379388 6.405343 6.522818 6.142208 6.763193 22 C 9.258860 7.483805 7.588399 7.339767 7.878746 23 C 9.256718 7.670921 7.619975 7.537286 7.927649 24 C 8.367830 6.824726 6.587823 6.593386 6.867910 25 C 7.390194 5.626440 5.332671 5.231828 5.558179 26 C 3.299745 2.514497 1.523586 2.534748 2.994842 27 C 3.724044 3.582629 2.532698 3.619725 3.661317 28 C 4.385387 4.722796 3.806959 4.766751 4.653909 29 C 4.687415 5.081946 4.350881 5.121835 5.093093 30 C 4.351610 4.392888 3.848361 4.420316 4.634199 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211542 6.628245 7.627539 33 H 1.081162 2.855913 3.585502 4.860577 5.904341 34 H 4.397155 2.661770 1.921872 2.470083 3.062075 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125465 5.740519 5.870903 4.948537 5.668862 37 H 8.625146 6.561812 6.816821 6.309122 7.040325 38 H 10.098536 8.346814 8.551255 8.271034 8.857023 39 H 8.614974 7.279911 6.928038 7.069136 7.210631 40 H 6.837107 5.136364 4.614026 4.607225 4.787265 41 H 4.018570 3.823989 2.724626 3.859936 3.813268 42 H 5.519595 6.129948 5.434746 6.172661 6.057184 43 H 4.996912 5.073692 4.697673 5.095519 5.347371 44 H 2.718991 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732536 4.175758 46 H 6.068707 4.220177 2.783011 2.168403 1.092503 47 H 6.834474 4.707050 3.511151 2.170146 1.092913 48 H 5.862978 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762396 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749205 10.281013 6.755767 27 C 4.868255 7.229969 6.544738 10.512122 7.359888 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214646 7.958923 12.719560 9.088156 31 C 4.527892 6.852970 6.606899 11.479947 7.760432 32 H 6.768168 7.946686 7.060855 8.904226 7.157141 33 H 5.721263 7.616371 7.214060 11.287724 8.079079 34 H 2.423307 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603772 2.939255 37 H 4.825937 2.737563 2.728298 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183337 5.881615 4.632053 2.674488 3.407301 40 H 3.779799 4.033577 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746491 6.893091 42 H 7.638027 10.050816 9.622184 13.915193 10.609144 43 H 6.515046 8.776701 8.662095 13.614898 9.866101 44 H 3.376759 5.133193 5.001426 9.872514 6.121802 45 H 2.554185 3.920951 3.532042 8.118880 4.475623 46 H 2.763856 4.791718 4.182510 8.565529 5.078149 47 H 2.689339 4.480395 4.393033 9.430217 5.579038 48 H 3.434342 5.703697 5.399227 10.233807 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029967 9.070150 9.021930 7.912591 6.702594 27 C 8.693264 9.599849 9.351822 8.128874 7.044987 28 C 10.076024 10.982754 10.710325 9.465548 8.406259 29 C 10.839034 11.845412 11.699222 10.509099 9.368459 30 C 10.323048 11.429451 11.446178 10.350724 9.120970 31 C 8.969700 10.100012 10.178245 9.135215 7.873589 32 H 7.940286 8.389085 8.111452 7.339828 6.831455 33 H 9.098706 10.063290 10.119534 9.214554 8.156740 34 H 5.101010 5.995348 5.840102 4.722205 3.528042 35 H 6.800795 8.069979 8.397423 7.540835 6.166306 36 H 2.928289 4.248913 5.272148 5.287066 4.290793 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244091 9.036022 8.656747 7.381730 6.399169 42 H 11.916322 12.911650 12.736542 11.525840 10.407200 43 H 11.054643 12.213248 12.312930 11.263325 10.000932 44 H 7.088621 8.245710 8.555076 7.776956 6.541110 45 H 5.419264 6.517944 6.812272 6.091293 4.901668 46 H 6.433234 7.420232 7.299545 6.144492 4.914646 47 H 6.774069 7.930424 8.086467 7.124119 5.812667 48 H 7.825990 8.928260 8.927685 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616950 5.600284 6.417948 7.181060 7.194807 33 H 3.148156 3.671643 4.080245 4.070593 3.593795 34 H 3.193329 3.609411 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294817 8.306224 9.593913 10.024531 9.210573 37 H 8.335438 9.139975 10.509772 11.159167 10.518726 38 H 10.049567 10.624838 12.009954 12.843237 12.381167 39 H 8.134067 8.165240 9.447513 10.583526 10.567216 40 H 5.881349 6.107128 7.445935 8.457198 8.301727 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651458 4.732495 5.438039 5.221051 47 H 4.004022 4.723063 5.635193 5.956285 5.402155 48 H 2.662843 3.187462 3.923781 4.232159 3.844609 31 32 33 34 35 31 C 0.000000 32 H 6.462104 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026037 4.972627 0.000000 35 H 2.829464 7.117589 4.766393 3.474561 0.000000 36 H 7.850880 8.751908 8.539377 5.213390 5.205144 37 H 9.141951 8.403475 9.278370 5.631065 6.814882 38 H 11.035662 9.149344 10.906081 7.019985 8.938919 39 H 9.429216 7.386007 9.487658 5.010170 8.078583 40 H 7.113768 6.459444 7.565890 2.740052 5.624284 41 H 3.368894 5.262453 4.235583 3.170677 4.520368 42 H 3.389605 7.960975 4.837567 6.929719 6.060491 43 H 2.135754 7.984208 4.096516 6.552614 4.572662 44 H 2.806491 5.154002 2.676839 3.641806 2.556949 45 H 4.104421 4.599070 3.786384 2.555046 3.024811 46 H 4.246075 7.405854 6.245127 2.639477 3.062180 47 H 4.424373 8.587221 6.821985 3.870946 2.512267 48 H 3.062523 7.870427 5.725290 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707940 2.456663 0.000000 39 H 6.301641 4.959094 4.305496 0.000000 40 H 4.763461 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801660 10.082778 7.316161 5.416171 42 H 11.087535 12.242296 13.914778 11.558746 9.475780 43 H 9.723460 11.167132 13.133738 11.532032 9.223420 44 H 6.023857 7.103666 9.055051 8.290338 6.096552 45 H 4.826093 5.525888 7.338638 6.660641 4.587140 46 H 5.803124 6.868280 8.444916 6.372312 4.036972 47 H 5.371100 6.958229 8.858593 7.544101 5.157621 48 H 6.700429 8.105735 9.917369 8.081582 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490521 6.393201 6.056328 4.762126 4.404014 47 H 4.891512 6.870248 5.982050 4.903852 4.822664 48 H 3.550620 5.129054 4.541984 4.412030 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594440695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000024 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 3.44D-15 for 3475. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2924 2770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2060 81. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 3 cycles NFock= 3 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 0.000000132 0.000000584 0.000000197 2 9 0.000000335 0.000001061 0.000000627 3 9 -0.000000294 0.000000475 -0.000000072 4 8 -0.000000125 -0.000000022 -0.000000034 5 7 0.000000594 -0.000000017 0.000000371 6 7 0.000000726 -0.000000597 0.000000318 7 7 0.000000880 -0.000000474 0.000000549 8 7 -0.000000150 0.000000078 -0.000000267 9 7 -0.000000428 -0.000002059 -0.000001100 10 6 0.000000856 -0.000000641 0.000000326 11 6 0.000000849 -0.000000061 0.000000472 12 6 0.000000379 0.000000146 0.000000396 13 6 0.000000009 0.000000320 0.000000093 14 6 -0.000000172 0.000000607 0.000000183 15 6 -0.000000547 0.000000808 -0.000000092 16 6 -0.000000266 0.000000456 -0.000000028 17 6 -0.000000118 0.000000184 0.000000034 18 6 -0.000000182 -0.000000189 0.000000021 19 6 -0.000000435 -0.000001686 -0.000000993 20 6 -0.000000173 -0.000000556 -0.000000339 21 6 -0.000000092 -0.000000719 -0.000000332 22 6 -0.000000226 -0.000001092 -0.000000547 23 6 -0.000000271 -0.000001356 -0.000000715 24 6 -0.000000413 -0.000001129 -0.000000767 25 6 -0.000000411 -0.000000719 -0.000000587 26 6 0.000000054 0.000000568 0.000000183 27 6 -0.000000230 0.000000446 0.000000123 28 6 -0.000000160 0.000000611 0.000000168 29 6 -0.000000017 0.000000981 0.000000319 30 6 0.000000080 0.000001144 0.000000573 31 6 0.000000210 0.000000868 0.000000540 32 1 0.000000883 -0.000001039 0.000000258 33 1 0.000000848 0.000000220 0.000000719 34 1 -0.000000116 -0.000000101 -0.000000193 35 1 0.000000007 0.000000850 0.000000343 36 1 -0.000000029 0.000000132 0.000000033 37 1 0.000000053 -0.000000591 -0.000000192 38 1 -0.000000074 -0.000001265 -0.000000537 39 1 -0.000000575 -0.000001285 -0.000000937 40 1 -0.000000461 -0.000000590 -0.000000584 41 1 -0.000000261 0.000000153 -0.000000144 42 1 -0.000000052 0.000001146 0.000000388 43 1 0.000000240 0.000001411 0.000000707 44 1 0.000000605 0.000000431 0.000000612 45 1 0.000000472 0.000000021 0.000000345 46 1 -0.000000692 0.000000534 -0.000000296 47 1 -0.000000669 0.000000983 -0.000000118 48 1 -0.000000572 0.000000967 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000597 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 0.000000026 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= -5.00D-11 DEPred=-4.47D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-8.90464536D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971153D-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 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-3.170839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976632 6.695426 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387067 9.360031 -0.035993 4 8 0 1.081031 8.426381 4.479690 5 7 0 1.111808 11.204132 5.090487 6 7 0 2.122537 10.931644 5.940632 7 7 0 2.691120 12.623244 4.552731 8 7 0 -0.489728 7.380871 6.490463 9 7 0 3.765539 4.212356 11.970361 10 6 0 3.042684 11.807418 5.578796 11 6 0 1.467811 12.209644 4.271985 12 6 0 -0.110346 10.433940 5.116215 13 6 0 -0.055249 9.193686 4.184282 14 6 0 -1.352906 8.342870 4.379064 15 6 0 -1.366168 7.118969 3.456173 16 6 0 -1.476040 7.894216 5.808500 17 6 0 -2.183966 7.277356 8.050535 18 6 0 -0.864697 7.031788 7.769195 19 6 0 2.980428 4.692421 11.260084 20 6 0 0.122871 6.437170 8.679381 21 6 0 -0.115401 6.360242 10.059251 22 6 0 0.815451 5.786596 10.908682 23 6 0 2.015175 5.282118 10.387268 24 6 0 2.268704 5.360178 9.011580 25 6 0 1.328066 5.933187 8.170873 26 6 0 0.069020 9.646631 2.734898 27 6 0 1.185418 9.289380 1.978348 28 6 0 1.299983 9.719842 0.665839 29 6 0 0.336203 10.505663 0.054434 30 6 0 -0.782284 10.869041 0.796881 31 6 0 -0.894951 10.438598 2.108465 32 1 0 4.000112 11.862383 6.079615 33 1 0 0.813080 12.606167 3.508436 34 1 0 0.897910 7.979768 5.329481 35 1 0 -2.211508 8.977346 4.142498 36 1 0 -2.733962 7.070005 8.957330 37 1 0 -1.029301 6.766889 10.479609 38 1 0 0.623717 5.734053 11.974924 39 1 0 3.197098 4.969570 8.608833 40 1 0 1.518929 5.987319 7.104944 41 1 0 1.958321 8.675348 2.423473 42 1 0 0.459783 10.823358 -0.974727 43 1 0 -1.569055 11.481932 0.371087 44 1 0 -0.941545 11.084414 4.839242 45 1 0 -0.251307 10.109646 6.148735 46 1 0 -0.485295 6.498883 3.638161 47 1 0 -2.260643 6.517206 3.635764 48 1 0 -1.365693 7.427316 2.407833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879050 5.595336 2.844278 0.000000 6 N 5.931244 5.179519 6.185466 3.081465 1.348543 7 N 7.626800 5.319523 5.638918 4.495706 2.190271 8 N 2.553702 5.260922 7.401868 2.757460 4.375177 9 N 9.342806 12.683419 13.135878 9.004151 10.161687 10 C 7.211652 5.837831 6.159983 4.060483 2.081029 11 C 6.590657 4.012435 5.246332 3.808651 1.344522 12 C 4.083920 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845499 3.002819 5.874925 2.437447 3.842884 15 C 3.712544 3.806203 5.595029 2.957312 5.049742 16 C 1.734623 4.225019 7.157535 2.930452 4.262399 17 C 1.713046 6.333870 9.519654 4.973068 5.919762 18 C 2.540639 6.346787 8.770157 4.068365 5.337650 19 C 8.183165 11.567599 12.236830 7.970188 9.162862 20 C 3.979676 7.629917 9.467178 4.744727 6.048312 21 C 4.695247 8.721917 10.824742 6.068927 7.046838 22 C 6.069245 9.946398 11.620040 6.954922 7.955433 23 C 6.759229 10.210641 11.198752 6.757107 7.996388 24 C 6.292593 9.301322 9.892998 5.599124 7.131983 25 C 4.977816 7.982386 8.956416 4.461151 6.108879 26 C 5.260880 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143078 30 C 6.922492 2.342247 3.607710 4.796000 4.704777 31 C 5.602185 1.352672 4.066159 3.684594 3.674994 32 H 7.998998 6.912948 6.801789 4.784025 3.123134 33 H 6.771967 3.404828 5.057451 4.299505 2.134907 34 H 4.096822 4.775337 5.736814 0.977314 3.240277 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447718 7.244513 10.599482 6.036819 6.843495 37 H 4.419104 8.734632 11.356666 6.573161 7.301789 38 H 6.765907 10.809684 12.669620 7.977237 8.806559 39 H 7.118197 9.739908 9.729610 5.785940 7.456337 40 H 4.922004 7.361005 7.944925 3.610088 5.607042 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112033 43 H 7.364213 2.554670 4.507669 5.765411 5.434789 44 H 4.146810 2.310692 6.149884 3.359350 2.072128 45 H 3.494278 3.840548 6.765634 2.719231 2.043495 46 H 4.204405 4.648733 5.471384 2.622365 5.176809 47 H 3.462204 4.386494 6.569982 3.940045 5.954572 48 H 4.608834 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442323 6.430791 0.000000 9 N 9.176379 11.265817 7.627324 0.000000 10 C 1.320824 1.357194 5.736148 9.952869 0.000000 11 C 2.201438 1.321502 5.663096 11.335835 2.085608 12 C 2.431695 3.599831 3.369528 10.035433 3.470162 13 C 3.293633 4.409101 2.965391 10.001755 4.286427 14 C 4.606403 5.891172 2.475586 10.044273 5.723955 15 C 5.734116 6.925393 3.169173 10.357327 6.776802 16 C 4.710964 6.426965 1.304380 8.888125 5.982038 17 C 6.029219 8.036145 2.305425 7.756022 7.344987 18 C 5.241764 7.365722 1.377540 6.858431 6.547681 19 C 8.243813 10.390872 6.482208 1.162479 9.105169 20 C 5.630250 7.867188 2.461140 5.389748 6.854087 21 C 6.547450 8.799063 3.730690 4.829850 7.727853 22 C 7.270593 9.521344 4.875024 3.508335 8.343774 23 C 7.190358 9.401641 5.085705 2.591206 8.170479 24 C 6.363436 8.532988 4.248314 3.508903 7.345064 25 C 5.530798 7.726948 2.867741 4.831009 6.645703 26 C 4.018074 4.363502 4.421553 11.335315 4.647519 27 C 4.390321 4.473169 5.177616 11.501023 4.770029 28 C 5.474349 5.047072 6.526875 12.814195 5.615347 29 C 6.166018 5.501315 7.202011 13.905228 6.287939 30 C 5.907629 5.408158 6.683547 13.778273 6.194969 31 C 4.902431 4.858706 5.358713 12.559588 5.424189 32 H 2.100209 2.150289 6.356997 9.658096 1.081901 33 H 3.230214 2.148926 6.155771 12.279139 3.145715 34 H 3.253735 5.037938 1.905805 8.155855 4.394670 35 H 5.082963 6.123449 3.320573 10.941009 6.138305 36 H 6.899153 8.925832 3.349426 7.712848 8.199220 37 H 6.919652 9.125038 4.072027 5.633691 8.124406 38 H 8.103956 10.335573 5.833617 3.490935 9.145908 39 H 6.619691 8.676791 4.888205 3.492330 7.480718 40 H 5.115302 7.205784 2.520769 5.645355 6.206812 41 H 4.181895 4.544956 4.920267 10.692400 4.576218 42 H 7.113274 6.226657 8.275346 14.906665 7.112553 43 H 6.704513 6.077650 7.445160 14.691759 6.963785 44 H 3.259600 3.955546 4.080061 10.965157 4.116279 45 H 2.520739 4.186082 2.760405 9.208931 3.749352 46 H 5.634850 6.959443 2.985556 9.629296 6.662825 47 H 6.634150 7.914827 3.468626 10.540053 7.738669 48 H 6.076901 6.932243 4.175804 11.318456 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811619 3.912248 4.669266 18 C 6.669428 4.379725 4.263873 3.667462 4.342952 19 C 10.374496 8.959076 8.918727 8.913585 9.256460 20 C 7.386167 5.359544 5.275986 4.929740 5.473937 21 C 8.379410 6.405361 6.522828 6.142211 6.763189 22 C 9.258881 7.483821 7.588408 7.339770 7.878741 23 C 9.256723 7.670927 7.619978 7.537287 7.927647 24 C 8.367818 6.824720 6.587818 6.593384 6.867910 25 C 7.390180 5.626432 5.332665 5.231825 5.558180 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724039 3.582629 2.532698 3.619725 3.661317 28 C 4.385382 4.722797 3.806958 4.766750 4.653908 29 C 4.687412 5.081946 4.350881 5.121834 5.093092 30 C 4.351609 4.392888 3.848361 4.420315 4.634198 31 C 3.660611 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628246 7.627541 33 H 1.081162 2.855913 3.585497 4.860575 5.904337 34 H 4.397152 2.661771 1.921872 2.470083 3.062075 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870904 4.948537 5.668861 37 H 8.625182 6.561840 6.816837 6.309128 7.040319 38 H 10.098567 8.346837 8.551267 8.271037 8.857017 39 H 8.614950 7.279898 6.928028 7.069133 7.210632 40 H 6.837076 5.136343 4.614011 4.607221 4.787269 41 H 4.018563 3.823989 2.724626 3.859936 3.813268 42 H 5.519593 6.129949 5.434746 6.172661 6.057183 43 H 4.996912 5.073692 4.697673 5.095519 5.347370 44 H 2.718993 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068703 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322718 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942211 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749207 10.281015 6.755769 27 C 4.868255 7.229969 6.544739 10.512123 7.359889 28 C 6.122595 8.522756 7.897414 11.846387 8.739473 29 C 6.573672 8.983922 8.545614 12.897763 9.538756 30 C 5.869175 8.214647 7.958924 12.719562 9.088157 31 C 4.527892 6.852971 6.606901 11.479949 7.760433 32 H 6.768167 7.946686 7.060857 8.904233 7.157144 33 H 5.721263 7.616376 7.214064 11.287729 8.079083 34 H 2.423307 4.170789 3.155575 7.093347 3.768570 35 H 2.118879 4.261864 4.330362 9.796776 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825941 2.737559 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183335 5.881618 4.632053 2.674489 3.407301 40 H 3.779797 4.033581 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746492 6.893091 42 H 7.638027 10.050816 9.622184 13.915194 10.609145 43 H 6.515046 8.776702 8.662096 13.614900 9.866103 44 H 3.376760 5.133196 5.001431 9.872520 6.121807 45 H 2.554185 3.920954 3.532046 8.118887 4.475629 46 H 2.763856 4.791716 4.182508 8.565526 5.078147 47 H 2.689339 4.480392 4.393031 9.430213 5.579034 48 H 3.434342 5.703696 5.399226 10.233804 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029975 9.070158 9.021932 7.912586 6.702587 27 C 8.693272 9.599856 9.351823 8.128868 7.044980 28 C 10.076031 10.982760 10.710326 9.465542 8.406252 29 C 10.839042 11.845420 11.699224 10.509093 9.368452 30 C 10.323057 11.429459 11.446179 10.350719 9.120964 31 C 8.969709 10.100020 10.178247 9.135210 7.873584 32 H 7.940309 8.389108 8.111457 7.339813 6.831438 33 H 9.098727 10.063310 10.119539 9.214543 8.156727 34 H 5.101018 5.995355 5.840103 4.722200 3.528035 35 H 6.800799 8.069982 8.397424 7.540833 6.166303 36 H 2.928285 4.248911 5.272150 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244098 9.036029 8.656748 7.381724 6.399162 42 H 11.916330 12.911657 12.736543 11.525834 10.407194 43 H 11.054652 12.213256 12.312932 11.263320 10.000927 44 H 7.088639 8.245726 8.555082 7.776951 6.541103 45 H 5.419284 6.517962 6.812279 6.091287 4.901660 46 H 6.433229 7.420226 7.299542 6.144492 4.914648 47 H 6.774060 7.930415 8.086463 7.124121 5.812670 48 H 7.825987 8.928257 8.927683 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385002 32 H 5.616954 5.600289 6.417955 7.181067 7.194812 33 H 3.148149 3.671632 4.080233 4.070585 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294817 8.306224 9.593913 10.024531 9.210573 37 H 8.335453 9.139989 10.509785 11.159181 10.518741 38 H 10.049579 10.624849 12.009965 12.843248 12.381179 39 H 8.134057 8.165228 9.447501 10.583515 10.567206 40 H 5.881335 6.107113 7.445921 8.457184 8.301714 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651457 4.732493 5.438037 5.221050 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462108 0.000000 33 H 3.094453 4.161893 0.000000 34 H 4.431156 5.026038 4.972623 0.000000 35 H 2.829464 7.117590 4.766393 3.474561 0.000000 36 H 7.850881 8.751907 8.539382 5.213391 5.205143 37 H 9.141967 8.403512 9.278405 5.631078 6.814889 38 H 11.035675 9.149379 10.906110 7.019995 8.938924 39 H 9.429206 7.385976 9.487635 5.010160 8.078579 40 H 7.113755 6.459407 7.565861 2.740034 5.624279 41 H 3.368894 5.262459 4.235571 3.170676 4.520368 42 H 3.389605 7.960983 4.837559 6.929719 6.060491 43 H 2.135754 7.984212 4.096514 6.552613 4.572662 44 H 2.806491 5.154002 2.676843 3.641807 2.556950 45 H 4.104421 4.599068 3.786386 2.555046 3.024811 46 H 4.246074 7.405856 6.245120 2.639477 3.062180 47 H 4.424373 8.587222 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725284 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305446 0.000000 38 H 4.707935 2.456662 0.000000 39 H 6.301647 4.959094 4.305496 0.000000 40 H 4.763468 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801673 10.082788 7.316149 5.416155 42 H 11.087535 12.242309 13.914790 11.558735 9.475766 43 H 9.723460 11.167148 13.133751 11.532022 9.223408 44 H 6.023859 7.103694 9.055074 8.290326 6.096533 45 H 4.826096 5.525918 7.338662 6.660628 4.587118 46 H 5.803123 6.868274 8.444909 6.372314 4.036978 47 H 5.371097 6.958216 8.858581 7.544106 5.157631 48 H 6.700428 8.105732 9.917365 8.081582 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194356 6.082832 1.772391 0.000000 46 H 3.490520 6.393199 6.056327 4.762127 4.404014 47 H 4.891512 6.870247 5.982050 4.903853 4.822664 48 H 3.550620 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724282 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593498377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000020 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2789 367. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000175 0.000000629 0.000000244 2 9 0.000000286 0.000001077 0.000000663 3 9 -0.000000355 0.000000495 -0.000000022 4 8 -0.000000106 -0.000000010 -0.000000128 5 7 0.000000676 -0.000000204 0.000000430 6 7 0.000000607 -0.000000497 0.000000226 7 7 0.000000978 -0.000000378 0.000000489 8 7 -0.000000174 -0.000000067 0.000000060 9 7 -0.000000453 -0.000002037 -0.000001125 10 6 0.000000808 -0.000000760 0.000000343 11 6 0.000000768 -0.000000069 0.000000631 12 6 0.000000494 0.000000190 0.000000385 13 6 0.000000080 0.000000347 0.000000227 14 6 -0.000000121 0.000000629 0.000000069 15 6 -0.000000546 0.000000773 -0.000000087 16 6 -0.000000033 0.000000321 0.000000170 17 6 0.000000031 0.000000131 -0.000000001 18 6 -0.000000117 -0.000000054 -0.000000330 19 6 -0.000000351 -0.000001749 -0.000000911 20 6 -0.000000239 -0.000000510 -0.000000392 21 6 -0.000000108 -0.000000709 -0.000000399 22 6 -0.000000135 -0.000001102 -0.000000527 23 6 -0.000000357 -0.000001300 -0.000000772 24 6 -0.000000477 -0.000001135 -0.000000799 25 6 -0.000000411 -0.000000745 -0.000000561 26 6 -0.000000007 0.000000547 0.000000280 27 6 -0.000000061 0.000000394 -0.000000014 28 6 -0.000000189 0.000000658 0.000000076 29 6 -0.000000032 0.000000975 0.000000404 30 6 0.000000189 0.000001112 0.000000490 31 6 0.000000093 0.000000973 0.000000394 32 1 0.000000911 -0.000001026 0.000000245 33 1 0.000000819 0.000000254 0.000000678 34 1 -0.000000186 -0.000000119 -0.000000132 35 1 -0.000000043 0.000000909 0.000000314 36 1 -0.000000021 0.000000140 0.000000023 37 1 0.000000058 -0.000000545 -0.000000180 38 1 -0.000000049 -0.000001238 -0.000000522 39 1 -0.000000590 -0.000001311 -0.000000919 40 1 -0.000000490 -0.000000617 -0.000000557 41 1 -0.000000251 0.000000138 -0.000000117 42 1 -0.000000051 0.000001132 0.000000430 43 1 0.000000254 0.000001393 0.000000738 44 1 0.000000561 0.000000438 0.000000569 45 1 0.000000456 0.000000011 0.000000349 46 1 -0.000000677 0.000000541 -0.000000280 47 1 -0.000000692 0.000000982 -0.000000106 48 1 -0.000000572 0.000000996 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000037 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= 6.96D-11 DEPred=-3.17D-12 R=-2.19D+01 Trust test=-2.19D+01 RLast= 4.41D-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 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.85757102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -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 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.265862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976624 6.695420 2 9 0 -1.994689 10.815158 2.800202 3 9 0 2.387076 9.360047 -0.035988 4 8 0 1.081033 8.426377 4.479689 5 7 0 1.111801 11.204130 5.090492 6 7 0 2.122536 10.931638 5.940628 7 7 0 2.691102 12.623258 4.552744 8 7 0 -0.489727 7.380862 6.490458 9 7 0 3.765538 4.212360 11.970363 10 6 0 3.042676 11.807421 5.578797 11 6 0 1.467794 12.209655 4.272001 12 6 0 -0.110350 10.433932 5.116218 13 6 0 -0.055248 9.193681 4.184281 14 6 0 -1.352904 8.342863 4.379059 15 6 0 -1.366161 7.118963 3.456166 16 6 0 -1.476039 7.894206 5.808494 17 6 0 -2.183965 7.277351 8.050531 18 6 0 -0.864696 7.031783 7.769191 19 6 0 2.980427 4.692424 11.260085 20 6 0 0.122872 6.437169 8.679378 21 6 0 -0.115380 6.360288 10.059254 22 6 0 0.815472 5.786643 10.908687 23 6 0 2.015175 5.282119 10.387268 24 6 0 2.268683 5.360133 9.011573 25 6 0 1.328046 5.933142 8.170864 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185423 9.289386 1.978350 28 6 0 1.299989 9.719852 0.665843 29 6 0 0.336209 10.505673 0.054438 30 6 0 -0.782281 10.869045 0.796884 31 6 0 -0.894950 10.438598 2.108467 32 1 0 4.000107 11.862385 6.079611 33 1 0 0.813055 12.606183 3.508460 34 1 0 0.897911 7.979762 5.329479 35 1 0 -2.211507 8.977338 4.142492 36 1 0 -2.733960 7.069999 8.957326 37 1 0 -1.029262 6.766973 10.479615 38 1 0 0.623755 5.734137 11.974934 39 1 0 3.197061 4.969489 8.608822 40 1 0 1.518893 5.987238 7.104931 41 1 0 1.958327 8.675354 2.423474 42 1 0 0.459791 10.823371 -0.974722 43 1 0 -1.569052 11.481936 0.371091 44 1 0 -0.941551 11.084404 4.839246 45 1 0 -0.251310 10.109636 6.148737 46 1 0 -0.485288 6.498878 3.638156 47 1 0 -2.260636 6.517198 3.635753 48 1 0 -1.365684 7.427312 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916352 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441391 3.879047 5.595334 2.844281 0.000000 6 N 5.931244 5.179516 6.185452 3.081461 1.348543 7 N 7.626794 5.319518 5.638922 4.495716 2.190271 8 N 2.553702 5.260921 7.401869 2.757459 4.375177 9 N 9.342804 12.683415 13.135879 9.004150 10.161683 10 C 7.211650 5.837827 6.159972 4.060485 2.081029 11 C 6.590649 4.012431 5.246343 3.808662 1.344522 12 C 4.083915 3.009983 5.825426 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712547 3.806204 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333866 9.519655 4.973066 5.919755 18 C 2.540638 6.346784 8.770157 4.068363 5.337644 19 C 8.183164 11.567596 12.236831 7.970187 9.162858 20 C 3.979676 7.629913 9.467178 4.744725 6.048306 21 C 4.695248 8.721898 10.824729 6.068911 7.046799 22 C 6.069246 9.946381 11.620029 6.954907 7.955398 23 C 6.759228 10.210637 11.198753 6.757105 7.996383 24 C 6.292590 9.301332 9.893013 5.599138 7.132009 25 C 4.977814 7.982398 8.956431 4.461168 6.108909 26 C 5.260879 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033167 4.670762 29 C 7.835391 3.614981 2.350891 4.945814 5.143075 30 C 6.922490 2.342247 3.607710 4.796000 4.704774 31 C 5.602183 1.352672 4.066159 3.684594 3.674991 32 H 7.998998 6.912944 6.801773 4.784025 3.123134 33 H 6.771956 3.404825 5.057475 4.299520 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240280 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447720 7.244509 10.599482 6.036818 6.843487 37 H 4.419106 8.734600 11.356641 6.573133 7.301723 38 H 6.765909 10.809659 12.669600 7.977215 8.806506 39 H 7.118194 9.739928 9.729637 5.785966 7.456387 40 H 4.922000 7.361030 7.944955 3.610127 5.607107 41 H 6.555294 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112030 43 H 7.364211 2.554670 4.507669 5.765411 5.434786 44 H 4.146801 2.310692 6.149884 3.359350 2.072127 45 H 3.494273 3.840550 6.765633 2.719231 2.043495 46 H 4.204408 4.648734 5.471389 2.622364 5.176811 47 H 3.462210 4.386494 6.569985 3.940044 5.954572 48 H 4.608837 3.468012 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442324 6.430794 0.000000 9 N 9.176375 11.265819 7.627323 0.000000 10 C 1.320824 1.357194 5.736150 9.952869 0.000000 11 C 2.201438 1.321502 5.663098 11.335834 2.085608 12 C 2.431695 3.599831 3.369525 10.035426 3.470162 13 C 3.293629 4.409104 2.965390 10.001752 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723955 15 C 5.734112 6.925397 3.169172 10.357327 6.776802 16 C 4.710965 6.426967 1.304380 8.888124 5.982040 17 C 6.029217 8.036138 2.305425 7.756020 7.344984 18 C 5.241762 7.365719 1.377540 6.858430 6.547679 19 C 8.243809 10.390873 6.482207 1.162479 9.105169 20 C 5.630245 7.867186 2.461140 5.389747 6.854085 21 C 6.547411 8.799021 3.730686 4.829851 7.727812 22 C 7.270557 9.521307 4.875020 3.508336 8.343736 23 C 7.190354 9.401641 5.085704 2.591206 8.170479 24 C 6.363468 8.533028 4.248317 3.508902 7.345103 25 C 5.530835 7.726989 2.867745 4.831009 6.645745 26 C 4.018066 4.363504 4.421553 11.335313 4.647514 27 C 4.390310 4.473173 5.177616 11.501023 4.770022 28 C 5.474337 5.047075 6.526875 12.814195 5.615338 29 C 6.166007 5.501313 7.202011 13.905227 6.287929 30 C 5.907621 5.408155 6.683547 13.778271 6.194960 31 C 4.902425 4.858703 5.358713 12.559586 5.424183 32 H 2.100209 2.150289 6.357000 9.658098 1.081901 33 H 3.230214 2.148926 6.155773 12.279138 3.145715 34 H 3.253733 5.037946 1.905805 8.155853 4.394673 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899150 8.925823 3.349426 7.712845 8.199216 37 H 6.919586 9.124964 4.072018 5.633692 8.124335 38 H 8.103901 10.335511 5.833612 3.490935 9.145847 39 H 6.619750 8.676862 4.888210 3.492330 7.480789 40 H 5.115376 7.205864 2.520778 5.645355 6.206894 41 H 4.181883 4.544963 4.920267 10.692400 4.576212 42 H 7.113262 6.226654 8.275346 14.906665 7.112542 43 H 6.704506 6.077644 7.445160 14.691757 6.963776 44 H 3.259602 3.955543 4.080057 10.965150 4.116279 45 H 2.520743 4.186082 2.760402 9.208923 3.749354 46 H 5.634845 6.959450 2.985556 9.629297 6.662826 47 H 6.634149 7.914831 3.468627 10.540056 7.738669 48 H 6.076896 6.932246 4.175803 11.318456 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206959 4.782685 4.811616 3.912248 4.669270 18 C 6.669423 4.379717 4.263870 3.667461 4.342954 19 C 10.374495 8.959069 8.918724 8.913584 9.256461 20 C 7.386162 5.359536 5.275982 4.929740 5.473939 21 C 8.379370 6.405327 6.522809 6.142205 6.763196 22 C 9.258845 7.483792 7.588392 7.339765 7.878748 23 C 9.256720 7.670919 7.619975 7.537286 7.927648 24 C 8.367850 6.824736 6.587829 6.593387 6.867905 25 C 7.390216 5.626452 5.332679 5.231829 5.558175 26 C 3.299748 2.514497 1.523586 2.534748 2.994842 27 C 3.724049 3.582629 2.532698 3.619726 3.661319 28 C 4.385391 4.722796 3.806958 4.766751 4.653911 29 C 4.687417 5.081946 4.350881 5.121835 5.093095 30 C 4.351610 4.392888 3.848361 4.420316 4.634201 31 C 3.660612 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585506 4.860579 5.904346 34 H 4.397161 2.661770 1.921872 2.470083 3.062074 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125458 5.740513 5.870901 4.948538 5.668865 37 H 8.625111 6.561785 6.816806 6.309117 7.040329 38 H 10.098510 8.346794 8.551243 8.271031 8.857027 39 H 8.615010 7.279931 6.928050 7.069139 7.210624 40 H 6.837147 5.136390 4.614043 4.607229 4.787257 41 H 4.018576 3.823988 2.724626 3.859937 3.813270 42 H 5.519597 6.129948 5.434746 6.172661 6.057186 43 H 4.996910 5.073692 4.697673 5.095519 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068712 4.220177 2.783011 2.168403 1.092503 47 H 6.834477 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719455 3.025726 2.501354 3.715883 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485251 3.716588 1.401812 26 C 3.860725 6.240623 5.749204 10.281013 6.755767 27 C 4.868256 7.229969 6.544738 10.512122 7.359888 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983921 8.545612 12.897762 9.538754 30 C 5.869174 8.214645 7.958922 12.719560 9.088155 31 C 4.527891 6.852968 6.606898 11.479947 7.760430 32 H 6.768170 7.946685 7.060857 8.904235 7.157144 33 H 5.721262 7.616364 7.214057 11.287727 8.079078 34 H 2.423307 4.170787 3.155573 7.093346 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215236 6.603770 2.939254 37 H 4.825933 2.737567 2.728297 4.581538 2.162645 38 H 6.862945 5.066137 4.646251 2.673963 3.406732 39 H 6.183339 5.881612 4.632052 2.674488 3.407301 40 H 3.779801 4.033573 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264780 9.746492 6.893091 42 H 7.638027 10.050815 9.622183 13.915194 10.609144 43 H 6.515045 8.776699 8.662093 13.614897 9.866100 44 H 3.376756 5.133186 5.001422 9.872512 6.121798 45 H 2.554183 3.920945 3.532037 8.118878 4.475619 46 H 2.763856 4.791720 4.182510 8.565527 5.078149 47 H 2.689340 4.480399 4.393035 9.430216 5.579039 48 H 3.434342 5.703699 5.399227 10.233805 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029958 9.070143 9.021930 7.912598 6.702601 27 C 8.693257 9.599843 9.351822 8.128882 7.044995 28 C 10.076017 10.982747 10.710325 9.465555 8.406266 29 C 10.839026 11.845406 11.699222 10.509106 9.368466 30 C 10.323040 11.429444 11.446177 10.350730 9.120977 31 C 8.969691 10.100005 10.178244 9.135221 7.873596 32 H 7.940268 8.389071 8.111459 7.339858 6.831484 33 H 9.098687 10.063274 10.119536 9.214573 8.156759 34 H 5.101003 5.995342 5.840101 4.722212 3.528051 35 H 6.800792 8.069977 8.397422 7.540837 6.166308 36 H 2.928293 4.248915 5.272147 5.287062 4.290788 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244084 9.036017 8.656748 7.381738 6.399178 42 H 11.916315 12.911643 12.736542 11.525847 10.407207 43 H 11.054635 12.213240 12.312929 11.263331 10.000938 44 H 7.088604 8.245696 8.555073 7.776965 6.541120 45 H 5.419246 6.517930 6.812269 6.091303 4.901680 46 H 6.433237 7.420234 7.299543 6.144486 4.914640 47 H 6.774077 7.930430 8.086466 7.124112 5.812659 48 H 7.825991 8.928261 8.927684 7.816094 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600278 6.417941 7.181053 7.194801 33 H 3.148163 3.671654 4.080255 4.070601 3.593799 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294816 8.306223 9.593913 10.024530 9.210571 37 H 8.335423 9.139962 10.509759 11.159153 10.518711 38 H 10.049556 10.624828 12.009944 12.843226 12.381156 39 H 8.134080 8.165254 9.447527 10.583539 10.567228 40 H 5.881365 6.107145 7.445951 8.457212 8.301741 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986180 4.051227 45 H 3.459953 4.486551 5.711444 6.135349 5.431479 46 H 3.321367 3.651461 4.732498 5.438041 5.221053 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094461 4.161893 0.000000 34 H 4.431156 5.026040 4.972634 0.000000 35 H 2.829464 7.117589 4.766393 3.474561 0.000000 36 H 7.850878 8.751906 8.539367 5.213389 5.205144 37 H 9.141936 8.403440 9.278336 5.631053 6.814876 38 H 11.035651 9.149317 10.906055 7.019976 8.938915 39 H 9.429228 7.386055 9.487691 5.010182 8.078587 40 H 7.113782 6.459493 7.565927 2.740073 5.624289 41 H 3.368894 5.262448 4.235594 3.170677 4.520369 42 H 3.389605 7.960967 4.837575 6.929719 6.060491 43 H 2.135754 7.984202 4.096517 6.552614 4.572661 44 H 2.806491 5.154002 2.676835 3.641806 2.556948 45 H 4.104421 4.599071 3.786382 2.555045 3.024812 46 H 4.246076 7.405854 6.245134 2.639476 3.062180 47 H 4.424374 8.587221 6.821988 3.870946 2.512267 48 H 3.062524 7.870425 5.725296 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305468 0.000000 38 H 4.707944 2.456663 0.000000 39 H 6.301635 4.959095 4.305496 0.000000 40 H 4.763454 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801648 10.082768 7.316176 5.416189 42 H 11.087534 12.242282 13.914768 11.558759 9.475794 43 H 9.723458 11.167117 13.133727 11.532044 9.223433 44 H 6.023849 7.103637 9.055030 8.290356 6.096574 45 H 4.826086 5.525858 7.338617 6.660660 4.587165 46 H 5.803127 6.868286 8.444920 6.372304 4.036960 47 H 5.371105 6.958241 8.858603 7.544089 5.157606 48 H 6.700432 8.105738 9.917371 8.081577 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490523 6.393204 6.056329 4.762126 4.404013 47 H 4.891514 6.870249 5.982051 4.903851 4.822664 48 H 3.550620 5.129056 4.541985 4.412030 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594327464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000035 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 3.66D-15 for 773. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2814 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 773. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3130 1505. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000266 0.000000555 0.000000184 2 9 0.000000380 0.000001047 0.000000606 3 9 -0.000000280 0.000000464 -0.000000078 4 8 -0.000000123 -0.000000008 -0.000000009 5 7 0.000000602 -0.000000026 0.000000451 6 7 0.000000632 -0.000000581 0.000000226 7 7 0.000000953 -0.000000433 0.000000547 8 7 -0.000000130 0.000000127 -0.000000418 9 7 -0.000000415 -0.000002065 -0.000001087 10 6 0.000000873 -0.000000622 0.000000345 11 6 0.000000812 -0.000000174 0.000000471 12 6 0.000000420 0.000000202 0.000000398 13 6 -0.000000034 0.000000321 0.000000091 14 6 -0.000000208 0.000000576 0.000000229 15 6 -0.000000555 0.000000828 -0.000000092 16 6 -0.000000372 0.000000519 -0.000000059 17 6 -0.000000219 0.000000210 0.000000033 18 6 -0.000000227 -0.000000178 0.000000058 19 6 -0.000000625 -0.000001568 -0.000001163 20 6 -0.000000170 -0.000000551 -0.000000388 21 6 -0.000000062 -0.000000771 -0.000000127 22 6 -0.000000029 -0.000001195 -0.000000600 23 6 -0.000000260 -0.000001358 -0.000000737 24 6 -0.000000418 -0.000001146 -0.000000514 25 6 -0.000000246 -0.000000786 -0.000000585 26 6 0.000000036 0.000000577 0.000000171 27 6 -0.000000236 0.000000440 0.000000145 28 6 -0.000000143 0.000000614 0.000000146 29 6 -0.000000035 0.000000986 0.000000321 30 6 0.000000062 0.000001141 0.000000622 31 6 0.000000187 0.000000884 0.000000529 32 1 0.000000895 -0.000001036 0.000000262 33 1 0.000000851 0.000000226 0.000000711 34 1 -0.000000090 -0.000000123 -0.000000192 35 1 0.000000035 0.000000830 0.000000353 36 1 -0.000000049 0.000000120 0.000000060 37 1 0.000000004 -0.000000596 -0.000000198 38 1 -0.000000105 -0.000001270 -0.000000590 39 1 -0.000000616 -0.000001237 -0.000000944 40 1 -0.000000460 -0.000000558 -0.000000624 41 1 -0.000000263 0.000000147 -0.000000141 42 1 -0.000000049 0.000001147 0.000000375 43 1 0.000000248 0.000001408 0.000000704 44 1 0.000000604 0.000000414 0.000000636 45 1 0.000000477 0.000000031 0.000000318 46 1 -0.000000688 0.000000525 -0.000000299 47 1 -0.000000658 0.000000983 -0.000000123 48 1 -0.000000572 0.000000959 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000063 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -4.09D-11 DEPred=-1.27D-11 R= 3.23D+00 Trust test= 3.23D+00 RLast= 8.67D-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 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-6.99516253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 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0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 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0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.879339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976632 6.695427 2 9 0 -1.994688 10.815167 2.800202 3 9 0 2.387061 9.360023 -0.035996 4 8 0 1.081029 8.426382 4.479690 5 7 0 1.111812 11.204130 5.090486 6 7 0 2.122537 10.931643 5.940636 7 7 0 2.691133 12.623232 4.552728 8 7 0 -0.489729 7.380875 6.490465 9 7 0 3.765543 4.212363 11.970361 10 6 0 3.042689 11.807411 5.578798 11 6 0 1.467823 12.209636 4.271979 12 6 0 -0.110345 10.433942 5.116214 13 6 0 -0.055251 9.193688 4.184282 14 6 0 -1.352908 8.342874 4.379066 15 6 0 -1.366173 7.118973 3.456175 16 6 0 -1.476041 7.894219 5.808502 17 6 0 -2.183968 7.277354 8.050536 18 6 0 -0.864698 7.031788 7.769196 19 6 0 2.980431 4.692427 11.260083 20 6 0 0.122870 6.437171 8.679382 21 6 0 -0.115411 6.360220 10.059249 22 6 0 0.815441 5.786576 10.908679 23 6 0 2.015177 5.282121 10.387268 24 6 0 2.268715 5.360204 9.011584 25 6 0 1.328077 5.933212 8.170876 26 6 0 0.069018 9.646631 2.734898 27 6 0 1.185414 9.289377 1.978346 28 6 0 1.299979 9.719836 0.665837 29 6 0 0.336201 10.505659 0.054432 30 6 0 -0.782285 10.869041 0.796880 31 6 0 -0.894952 10.438600 2.108465 32 1 0 4.000115 11.862375 6.079621 33 1 0 0.813096 12.606157 3.508425 34 1 0 0.897908 7.979769 5.329482 35 1 0 -2.211510 8.977351 4.142501 36 1 0 -2.733965 7.070002 8.957329 37 1 0 -1.029321 6.766847 10.479606 38 1 0 0.623700 5.734015 11.974919 39 1 0 3.197118 4.969614 8.608838 40 1 0 1.518948 5.987360 7.104950 41 1 0 1.958317 8.675343 2.423471 42 1 0 0.459780 10.823353 -0.974729 43 1 0 -1.569055 11.481933 0.371087 44 1 0 -0.941542 11.084419 4.839241 45 1 0 -0.251307 10.109650 6.148734 46 1 0 -0.485301 6.498886 3.638162 47 1 0 -2.260649 6.517210 3.635767 48 1 0 -1.365700 7.427319 2.407835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916359 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441401 3.879051 5.595338 2.844276 0.000000 6 N 5.931245 5.179521 6.185474 3.081466 1.348543 7 N 7.626805 5.319526 5.638916 4.495700 2.190271 8 N 2.553701 5.260922 7.401867 2.757459 4.375175 9 N 9.342806 12.683418 13.135875 9.004150 10.161681 10 C 7.211654 5.837834 6.159990 4.060481 2.081029 11 C 6.590664 4.012438 5.246327 3.808643 1.344522 12 C 4.083926 3.009982 5.825427 2.419676 1.444825 13 C 4.031223 2.882063 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874924 2.437448 3.842884 15 C 3.712541 3.806203 5.595027 2.957313 5.049742 16 C 1.734622 4.225020 7.157534 2.930452 4.262399 17 C 1.713046 6.333873 9.519654 4.973069 5.919766 18 C 2.540639 6.346789 8.770156 4.068365 5.337651 19 C 8.183166 11.567599 12.236827 7.970187 9.162857 20 C 3.979676 7.629919 9.467176 4.744727 6.048312 21 C 4.695247 8.721926 10.824747 6.068935 7.046853 22 C 6.069245 9.946404 11.620044 6.954927 7.955445 23 C 6.759230 10.210641 11.198750 6.757106 7.996384 24 C 6.292594 9.301316 9.892990 5.599116 7.131963 25 C 4.977817 7.982380 8.956407 4.461142 6.108859 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670766 29 C 7.835392 3.614981 2.350891 4.945814 5.143080 30 C 6.922494 2.342247 3.607710 4.796000 4.704779 31 C 5.602187 1.352672 4.066159 3.684594 3.674995 32 H 7.998999 6.912952 6.801799 4.784024 3.123134 33 H 6.771976 3.404831 5.057438 4.299496 2.134907 34 H 4.096822 4.775337 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244516 10.599481 6.036820 6.843500 37 H 4.419104 8.734648 11.356677 6.573174 7.301818 38 H 6.765907 10.809695 12.669627 7.977246 8.806579 39 H 7.118198 9.739897 9.729595 5.785926 7.456306 40 H 4.922006 7.360993 7.944909 3.610068 5.607006 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146818 2.310691 6.149884 3.359350 2.072129 45 H 3.494283 3.840547 6.765635 2.719231 2.043495 46 H 4.204402 4.648732 5.471380 2.622366 5.176808 47 H 3.462200 4.386495 6.569980 3.940045 5.954571 48 H 4.608831 3.468009 4.877588 3.358153 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430787 0.000000 9 N 9.176370 11.265805 7.627324 0.000000 10 C 1.320824 1.357194 5.736143 9.952856 0.000000 11 C 2.201438 1.321502 5.663093 11.335827 2.085608 12 C 2.431694 3.599831 3.369528 10.035431 3.470162 13 C 3.293634 4.409098 2.965390 10.001754 4.286427 14 C 4.606403 5.891171 2.475586 10.044273 5.723954 15 C 5.734117 6.925390 3.169173 10.357328 6.776802 16 C 4.710963 6.426964 1.304380 8.888126 5.982036 17 C 6.029220 8.036149 2.305425 7.756023 7.344988 18 C 5.241763 7.365721 1.377540 6.858431 6.547678 19 C 8.243805 10.390861 6.482208 1.162479 9.105157 20 C 5.630246 7.867185 2.461140 5.389748 6.854082 21 C 6.547464 8.799079 3.730693 4.829850 7.727867 22 C 7.270603 9.521356 4.875026 3.508335 8.343784 23 C 7.190352 9.401632 5.085705 2.591205 8.170470 24 C 6.363413 8.532960 4.248313 3.508902 7.345034 25 C 5.530774 7.726920 2.867739 4.831009 6.645674 26 C 4.018078 4.363502 4.421553 11.335314 4.647522 27 C 4.390328 4.473167 5.177615 11.501021 4.770034 28 C 5.474357 5.047072 6.526874 12.814192 5.615353 29 C 6.166024 5.501317 7.202010 13.905226 6.287945 30 C 5.907634 5.408162 6.683547 13.778272 6.194974 31 C 4.902435 4.858708 5.358713 12.559587 5.424193 32 H 2.100209 2.150289 6.356991 9.658080 1.081901 33 H 3.230214 2.148926 6.155768 12.279132 3.145715 34 H 3.253734 5.037931 1.905805 8.155854 4.394666 35 H 5.082963 6.123450 3.320573 10.941008 6.138306 36 H 6.899154 8.925837 3.349427 7.712850 8.199223 37 H 6.919681 9.125070 4.072031 5.633690 8.124436 38 H 8.103976 10.335595 5.833619 3.490935 9.145929 39 H 6.619654 8.676746 4.888203 3.492330 7.480673 40 H 5.115260 7.205738 2.520765 5.645354 6.206765 41 H 4.181902 4.544951 4.920265 10.692397 4.576222 42 H 7.113281 6.226659 8.275345 14.906663 7.112560 43 H 6.704517 6.077655 7.445160 14.691758 6.963791 44 H 3.259599 3.955548 4.080063 10.965157 4.116279 45 H 2.520736 4.186082 2.760406 9.208931 3.749350 46 H 5.634851 6.959438 2.985558 9.629299 6.662824 47 H 6.634151 7.914825 3.468627 10.540055 7.738668 48 H 6.076904 6.932241 4.175805 11.318458 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379851 1.552342 0.000000 14 C 4.787467 2.541637 1.563886 0.000000 15 C 5.883190 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965566 2.518999 1.503243 2.479218 17 C 7.206974 4.782699 4.811620 3.912248 4.669264 18 C 6.669429 4.379728 4.263874 3.667462 4.342952 19 C 10.374489 8.959075 8.918726 8.913585 9.256461 20 C 7.386166 5.359546 5.275986 4.929741 5.473938 21 C 8.379426 6.405375 6.522836 6.142214 6.763187 22 C 9.258893 7.483833 7.588414 7.339772 7.878740 23 C 9.256717 7.670927 7.619978 7.537287 7.927648 24 C 8.367795 6.824709 6.587811 6.593383 6.867914 25 C 7.390158 5.626419 5.332657 5.231824 5.558185 26 C 3.299738 2.514497 1.523586 2.534747 2.994840 27 C 3.724033 3.582630 2.532698 3.619724 3.661315 28 C 4.385378 4.722797 3.806959 4.766750 4.653906 29 C 4.687410 5.081947 4.350881 5.121834 5.093091 30 C 4.351609 4.392888 3.848361 4.420315 4.634197 31 C 3.660611 3.108405 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211544 6.628245 7.627541 33 H 1.081162 2.855914 3.585492 4.860573 5.904332 34 H 4.397146 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735812 2.167487 1.093491 2.153882 36 H 8.125477 5.740527 5.870906 4.948537 5.668858 37 H 8.625213 6.561865 6.816852 6.309133 7.040315 38 H 10.098589 8.346854 8.551277 8.271041 8.857014 39 H 8.614913 7.279878 6.928015 7.069130 7.210638 40 H 6.837036 5.136318 4.613994 4.607217 4.787278 41 H 4.018556 3.823989 2.724626 3.859935 3.813266 42 H 5.519591 6.129949 5.434746 6.172660 6.057181 43 H 4.996914 5.073692 4.697673 5.095519 5.347369 44 H 2.718996 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732536 4.175758 46 H 6.068697 4.220178 2.783011 2.168403 1.092503 47 H 6.834470 4.707050 3.511151 2.170146 1.092913 48 H 5.862972 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227521 1.371105 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594643 2.534336 1.468775 4.227269 0.000000 21 C 4.719461 3.025722 2.501355 3.715882 1.402402 22 C 5.975355 4.403165 3.772238 2.451087 2.423365 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942213 3.762446 2.451166 2.423813 25 C 4.158057 3.762401 2.485253 3.716587 1.401812 26 C 3.860725 6.240627 5.749207 10.281014 6.755769 27 C 4.868254 7.229969 6.544739 10.512120 7.359888 28 C 6.122595 8.522756 7.897413 11.846384 8.739472 29 C 6.573671 8.983923 8.545614 12.897761 9.538756 30 C 5.869175 8.214648 7.958925 12.719560 9.088158 31 C 4.527892 6.852973 6.606902 11.479948 7.760434 32 H 6.768165 7.946686 7.060853 8.904218 7.157138 33 H 5.721264 7.616384 7.214066 11.287722 8.079083 34 H 2.423307 4.170789 3.155575 7.093346 3.768570 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215238 6.603776 2.939258 37 H 4.825944 2.737555 2.728299 4.581536 2.162646 38 H 6.862951 5.066131 4.646251 2.673963 3.406732 39 H 6.183334 5.881621 4.632053 2.674489 3.407301 40 H 3.779795 4.033585 2.685856 4.591069 2.151790 41 H 4.885018 7.125781 6.264779 9.746489 6.893090 42 H 7.638027 10.050817 9.622184 13.915192 10.609145 43 H 6.515046 8.776704 8.662098 13.614899 9.866104 44 H 3.376763 5.133204 5.001435 9.872520 6.121810 45 H 2.554186 3.920960 3.532050 8.118887 4.475632 46 H 2.763856 4.791714 4.182508 8.565528 5.078147 47 H 2.689338 4.480388 4.393029 9.430215 5.579034 48 H 3.434342 5.703693 5.399226 10.233806 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789240 2.410066 1.385614 0.000000 26 C 8.029983 9.070164 9.021932 7.912579 6.702579 27 C 8.693278 9.599861 9.351822 8.128860 7.044971 28 C 10.076037 10.982765 10.710324 9.465534 8.406243 29 C 10.839048 11.845425 11.699223 10.509086 9.368445 30 C 10.323064 11.429465 11.446179 10.350712 9.120957 31 C 8.969717 10.100027 10.178247 9.135203 7.873577 32 H 7.940321 8.389117 8.111445 7.339780 6.831407 33 H 9.098744 10.063322 10.119535 9.214522 8.156706 34 H 5.101024 5.995360 5.840103 4.722193 3.528026 35 H 6.800802 8.069985 8.397424 7.540831 6.166301 36 H 2.928282 4.248910 5.272153 5.287075 4.290802 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409863 3.873831 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244103 9.036033 8.656746 7.381715 6.399152 42 H 11.916336 12.911662 12.736542 11.525827 10.407186 43 H 11.054660 12.213262 12.312932 11.263314 10.000920 44 H 7.088654 8.245739 8.555083 7.776942 6.541093 45 H 5.419300 6.517975 6.812280 6.091277 4.901648 46 H 6.433226 7.420225 7.299544 6.144498 4.914654 47 H 6.774054 7.930410 8.086464 7.124128 5.812677 48 H 7.825985 8.928256 8.927685 7.816101 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616958 5.600296 6.417964 7.181076 7.194819 33 H 3.148141 3.671620 4.080222 4.070576 3.593785 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294819 8.306224 9.593913 10.024532 9.210575 37 H 8.335467 9.140001 10.509797 11.159194 10.518755 38 H 10.049589 10.624857 12.009974 12.843257 12.381189 39 H 8.134044 8.165214 9.447487 10.583501 10.567193 40 H 5.881319 6.107096 7.445905 8.457170 8.301700 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321363 3.651454 4.732490 5.438034 5.221048 47 H 4.004021 4.723060 5.635190 5.956283 5.402154 48 H 2.662842 3.187460 3.923778 4.232156 3.844606 31 32 33 34 35 31 C 0.000000 32 H 6.462113 0.000000 33 H 3.094450 4.161893 0.000000 34 H 4.431156 5.026035 4.972615 0.000000 35 H 2.829465 7.117590 4.766395 3.474561 0.000000 36 H 7.850883 8.751907 8.539392 5.213392 5.205143 37 H 9.141981 8.403541 9.278437 5.631090 6.814895 38 H 11.035685 9.149400 10.906133 7.020003 8.938927 39 H 9.429194 7.385925 9.487600 5.010148 8.078576 40 H 7.113741 6.459357 7.565824 2.740013 5.624275 41 H 3.368894 5.262466 4.235559 3.170676 4.520368 42 H 3.389605 7.960992 4.837551 6.929719 6.060491 43 H 2.135754 7.984219 4.096512 6.552614 4.572663 44 H 2.806491 5.154002 2.676847 3.641807 2.556951 45 H 4.104420 4.599066 3.786388 2.555046 3.024809 46 H 4.246073 7.405855 6.245112 2.639478 3.062180 47 H 4.424373 8.587221 6.821979 3.870947 2.512267 48 H 3.062521 7.870432 5.725278 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305437 0.000000 38 H 4.707932 2.456661 0.000000 39 H 6.301652 4.959094 4.305496 0.000000 40 H 4.763474 4.299951 4.958049 2.472598 0.000000 41 H 8.202800 8.801684 10.082796 7.316134 5.416137 42 H 11.087535 12.242322 13.914799 11.558721 9.475752 43 H 9.723462 11.167162 13.133761 11.532010 9.223395 44 H 6.023867 7.103720 9.055093 8.290308 6.096512 45 H 4.826102 5.525946 7.338682 6.660609 4.587093 46 H 5.803120 6.868269 8.444905 6.372323 4.036990 47 H 5.371092 6.958205 8.858573 7.544118 5.157647 48 H 6.700425 8.105730 9.917363 8.081587 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194356 6.082831 1.772391 0.000000 46 H 3.490516 6.393196 6.056325 4.762128 4.404015 47 H 4.891510 6.870245 5.982049 4.903854 4.822664 48 H 3.550619 5.129051 4.541981 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594504652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000048 -0.000008 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3168 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3639 725. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000344 0.000000664 0.000000246 2 9 0.000000240 0.000001089 0.000000690 3 9 -0.000000399 0.000000517 0.000000001 4 8 -0.000000121 -0.000000001 -0.000000215 5 7 0.000000695 -0.000000217 0.000000309 6 7 0.000000696 -0.000000492 0.000000381 7 7 0.000000848 -0.000000437 0.000000434 8 7 -0.000000224 -0.000000128 0.000000276 9 7 -0.000000440 -0.000002047 -0.000001114 10 6 0.000000780 -0.000000819 0.000000326 11 6 0.000000832 0.000000112 0.000000672 12 6 0.000000477 0.000000095 0.000000377 13 6 0.000000159 0.000000350 0.000000266 14 6 -0.000000058 0.000000672 0.000000020 15 6 -0.000000537 0.000000735 -0.000000096 16 6 0.000000099 0.000000256 0.000000187 17 6 0.000000183 0.000000105 -0.000000028 18 6 -0.000000075 -0.000000080 -0.000000357 19 6 -0.000000278 -0.000001800 -0.000000844 20 6 -0.000000277 -0.000000483 -0.000000361 21 6 -0.000000111 -0.000000683 -0.000000580 22 6 -0.000000207 -0.000001051 -0.000000524 23 6 -0.000000379 -0.000001292 -0.000000739 24 6 -0.000000513 -0.000001113 -0.000000959 25 6 -0.000000498 -0.000000721 -0.000000520 26 6 0.000000000 0.000000535 0.000000312 27 6 -0.000000018 0.000000389 -0.000000067 28 6 -0.000000185 0.000000642 0.000000086 29 6 -0.000000027 0.000000980 0.000000413 30 6 0.000000232 0.000001108 0.000000419 31 6 0.000000083 0.000000981 0.000000387 32 1 0.000000899 -0.000001022 0.000000239 33 1 0.000000824 0.000000236 0.000000689 34 1 -0.000000239 -0.000000105 -0.000000097 35 1 -0.000000076 0.000000941 0.000000298 36 1 0.000000009 0.000000146 0.000000013 37 1 0.000000078 -0.000000541 -0.000000182 38 1 -0.000000039 -0.000001245 -0.000000494 39 1 -0.000000564 -0.000001328 -0.000000910 40 1 -0.000000499 -0.000000625 -0.000000532 41 1 -0.000000254 0.000000149 -0.000000115 42 1 -0.000000051 0.000001126 0.000000446 43 1 0.000000243 0.000001393 0.000000749 44 1 0.000000552 0.000000462 0.000000522 45 1 0.000000447 0.000000010 0.000000393 46 1 -0.000000680 0.000000551 -0.000000274 47 1 -0.000000712 0.000000978 -0.000000097 48 1 -0.000000571 0.000001009 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000067 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= 3.68D-11 DEPred=-2.88D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.29D-04 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 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-7.08032163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971150D-03 Quartic linear search produced a step of -0.80573. Iteration 1 RMS(Cart)= 0.00003225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 -0.00000 0.00000 2.55618 R4 2.53800 -0.00000 -0.00000 0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 -0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 0.00000 2.54078 R9 2.73032 -0.00000 -0.00000 0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 -0.00000 0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 0.00000 2.56473 R12 2.49728 -0.00000 -0.00000 0.00000 -0.00000 2.49728 R13 2.46492 0.00000 -0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 -0.00000 0.00000 -0.00000 2.60317 R15 2.19677 0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 -0.00000 0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R18 2.93350 -0.00000 -0.00000 0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 -0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 0.00000 2.06640 R26 2.06453 -0.00000 -0.00000 0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 -0.00000 0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 -0.00000 0.00000 2.69990 R33 2.65016 -0.00000 -0.00000 0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 -0.00000 0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 0.00000 2.64756 R40 2.61843 -0.00000 -0.00000 0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R51 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 -0.00000 0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 -0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 -0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 -0.00000 0.00000 -0.00000 1.78796 A7 1.78469 -0.00000 -0.00000 0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 -0.00000 0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 -0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 -0.00000 0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 0.00000 1.92820 A13 2.14583 -0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 -0.00000 0.00000 1.96621 A16 1.89869 -0.00000 -0.00000 0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 -0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 -0.00000 0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 -0.00000 0.00000 1.87227 A24 1.90757 -0.00000 -0.00000 0.00000 -0.00000 1.90757 A25 1.91397 0.00000 -0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 -0.00000 -0.00000 0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 -0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 -0.00000 0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 -0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 -0.00000 0.00000 1.88953 A39 1.98255 0.00000 0.00000 -0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 -0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 -0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24918 -0.00000 -0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 0.00000 1.98996 A46 2.08841 0.00000 -0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 -0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 -0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 -0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 -0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 -0.00000 0.00000 2.09939 A56 2.09374 -0.00000 -0.00000 0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 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A76 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A77 2.11983 -0.00000 0.00000 -0.00000 0.00000 2.11983 A78 2.08260 0.00000 0.00000 -0.00000 0.00000 2.08260 A79 2.11945 0.00000 0.00000 -0.00000 0.00000 2.11945 A80 2.08113 -0.00000 -0.00000 0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 -0.00000 0.00000 2.08272 A82 2.05318 0.00000 -0.00000 0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 -0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00001 -0.00000 0.00000 3.11755 D3 0.00668 -0.00000 -0.00000 0.00000 0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 -0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 0.00000 -0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 -0.00000 -0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 -0.00000 0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.303421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964497 7.976608 6.695415 2 9 0 -1.994687 10.815165 2.800205 3 9 0 2.387070 9.360039 -0.035991 4 8 0 1.081031 8.426377 4.479689 5 7 0 1.111807 11.204128 5.090491 6 7 0 2.122541 10.931634 5.940627 7 7 0 2.691113 12.623249 4.552740 8 7 0 -0.489728 7.380869 6.490460 9 7 0 3.765542 4.212373 11.970366 10 6 0 3.042684 11.807414 5.578794 11 6 0 1.467803 12.209651 4.271998 12 6 0 -0.110346 10.433934 5.116219 13 6 0 -0.055249 9.193683 4.184282 14 6 0 -1.352906 8.342867 4.379061 15 6 0 -1.366167 7.118969 3.456166 16 6 0 -1.476042 7.894208 5.808495 17 6 0 -2.183971 7.277334 8.050526 18 6 0 -0.864699 7.031780 7.769190 19 6 0 2.980429 4.692434 11.260087 20 6 0 0.122871 6.437169 8.679379 21 6 0 -0.115386 6.360278 10.059253 22 6 0 0.815466 5.786636 10.908686 23 6 0 2.015176 5.282126 10.387270 24 6 0 2.268690 5.360151 9.011577 25 6 0 1.328052 5.933156 8.170867 26 6 0 0.069021 9.646632 2.734900 27 6 0 1.185419 9.289383 1.978349 28 6 0 1.299985 9.719848 0.665842 29 6 0 0.336207 10.505671 0.054438 30 6 0 -0.782281 10.869048 0.796885 31 6 0 -0.894949 10.438602 2.108469 32 1 0 4.000116 11.862375 6.079608 33 1 0 0.813066 12.606180 3.508457 34 1 0 0.897910 7.979764 5.329480 35 1 0 -2.211508 8.977344 4.142495 36 1 0 -2.733969 7.069971 8.957317 37 1 0 -1.029274 6.766951 10.479612 38 1 0 0.623745 5.734121 11.974932 39 1 0 3.197074 4.969518 8.608828 40 1 0 1.518904 5.987261 7.104935 41 1 0 1.958322 8.675349 2.423473 42 1 0 0.459787 10.823369 -0.974722 43 1 0 -1.569052 11.481941 0.371093 44 1 0 -0.941546 11.084408 4.839248 45 1 0 -0.251307 10.109639 6.148738 46 1 0 -0.485295 6.498882 3.638154 47 1 0 -2.260643 6.517205 3.635753 48 1 0 -1.365691 7.427318 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916361 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634439 4.241110 4.792580 0.000000 5 N 5.441408 3.879047 5.595335 2.844280 0.000000 6 N 5.931260 5.179516 6.185454 3.081460 1.348543 7 N 7.626811 5.319518 5.638921 4.495713 2.190271 8 N 2.553702 5.260919 7.401867 2.757457 4.375173 9 N 9.342804 12.683412 13.135877 9.004148 10.161675 10 C 7.211667 5.837827 6.159974 4.060484 2.081029 11 C 6.590666 4.012431 5.246342 3.808660 1.344522 12 C 4.083931 3.009983 5.825427 2.419677 1.444825 13 C 4.031226 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874924 2.437447 3.842884 15 C 3.712538 3.806204 5.595028 2.957311 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262401 17 C 1.713046 6.333873 9.519655 4.973069 5.919770 18 C 2.540638 6.346786 8.770156 4.068364 5.337649 19 C 8.183164 11.567593 12.236829 7.970185 9.162851 20 C 3.979676 7.629913 9.467176 4.744725 6.048306 21 C 4.695248 8.721901 10.824731 6.068914 7.046807 22 C 6.069246 9.946383 11.620030 6.954909 7.955403 23 C 6.759228 10.210635 11.198752 6.757104 7.996377 24 C 6.292591 9.301328 9.893008 5.599133 7.131996 25 C 4.977814 7.982394 8.956426 4.461162 6.108898 26 C 5.260883 2.372472 3.623992 2.357430 3.010316 27 C 6.418403 3.621675 2.346598 2.648089 3.654736 28 C 7.588178 4.075548 1.343050 4.033167 4.670762 29 C 7.835393 3.614981 2.350891 4.945814 5.143076 30 C 6.922495 2.342247 3.607710 4.796000 4.704774 31 C 5.602189 1.352672 4.066159 3.684594 3.674991 32 H 7.999014 6.912943 6.801775 4.784023 3.123134 33 H 6.771973 3.404824 5.057472 4.299518 2.134907 34 H 4.096825 4.775338 5.736814 0.977314 3.240277 35 H 2.843566 2.286119 6.225200 3.355306 4.111166 36 H 2.447719 7.244518 10.599482 6.036821 6.843507 37 H 4.419106 8.734606 11.356646 6.573139 7.301739 38 H 6.765908 10.809663 12.669604 7.977219 8.806515 39 H 7.118194 9.739921 9.729629 5.785957 7.456366 40 H 4.922000 7.361024 7.944946 3.610116 5.607087 41 H 6.555294 4.510767 2.588742 2.249367 3.771511 42 H 8.869091 4.502731 2.595567 5.990168 6.112031 43 H 7.364216 2.554670 4.507669 5.765411 5.434786 44 H 4.146819 2.310691 6.149885 3.359350 2.072128 45 H 3.494292 3.840549 6.765634 2.719232 2.043495 46 H 4.204398 4.648733 5.471384 2.622364 5.176810 47 H 3.462196 4.386494 6.569980 3.940044 5.954572 48 H 4.608830 3.468011 4.877588 3.358150 5.253472 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430789 0.000000 9 N 9.176365 11.265807 7.627323 0.000000 10 C 1.320824 1.357194 5.736145 9.952857 0.000000 11 C 2.201438 1.321502 5.663093 11.335825 2.085608 12 C 2.431695 3.599831 3.369522 10.035421 3.470162 13 C 3.293629 4.409103 2.965387 10.001750 4.286425 14 C 4.606402 5.891174 2.475586 10.044273 5.723955 15 C 5.734112 6.925395 3.169176 10.357333 6.776801 16 C 4.710967 6.426969 1.304380 8.888125 5.982042 17 C 6.029232 8.036153 2.305425 7.756020 7.344999 18 C 5.241766 7.365723 1.377540 6.858430 6.547683 19 C 8.243800 10.390863 6.482208 1.162479 9.105158 20 C 5.630245 7.867185 2.461140 5.389747 6.854084 21 C 6.547419 8.799030 3.730686 4.829850 7.727821 22 C 7.270562 9.521312 4.875021 3.508335 8.343741 23 C 7.190348 9.401634 5.085704 2.591206 8.170471 24 C 6.363452 8.533010 4.248318 3.508902 7.345084 25 C 5.530820 7.726974 2.867746 4.831008 6.645729 26 C 4.018067 4.363503 4.421551 11.335311 4.647514 27 C 4.390311 4.473172 5.177614 11.501021 4.770022 28 C 5.474339 5.047074 6.526873 12.814192 5.615339 29 C 6.166008 5.501313 7.202009 13.905225 6.287930 30 C 5.907621 5.408155 6.683545 13.778269 6.194961 31 C 4.902425 4.858703 5.358711 12.559583 5.424183 32 H 2.100209 2.150289 6.356995 9.658084 1.081901 33 H 3.230214 2.148926 6.155768 12.279130 3.145715 34 H 3.253730 5.037942 1.905803 8.155851 4.394669 35 H 5.082963 6.123448 3.320572 10.941007 6.138305 36 H 6.899170 8.925844 3.349426 7.712845 8.199237 37 H 6.919603 9.124983 4.072019 5.633692 8.124353 38 H 8.103911 10.335523 5.833612 3.490935 9.145859 39 H 6.619724 8.676833 4.888210 3.492329 7.480759 40 H 5.115351 7.205839 2.520779 5.645355 6.206867 41 H 4.181885 4.544962 4.920265 10.692398 4.576212 42 H 7.113264 6.226654 8.275345 14.906663 7.112543 43 H 6.704506 6.077644 7.445158 14.691754 6.963777 44 H 3.259602 3.955544 4.080054 10.965144 4.116279 45 H 2.520742 4.186082 2.760398 9.208918 3.749354 46 H 5.634845 6.959447 2.985561 9.629304 6.662824 47 H 6.634149 7.914829 3.468632 10.540063 7.738669 48 H 6.076896 6.932244 4.175807 11.318461 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379858 1.552342 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883197 3.914314 2.559902 1.532918 0.000000 16 C 5.445190 2.965566 2.518999 1.503243 2.479218 17 C 7.206974 4.782699 4.811621 3.912248 4.669264 18 C 6.669428 4.379722 4.263871 3.667461 4.342954 19 C 10.374487 8.959065 8.918722 8.913584 9.256466 20 C 7.386162 5.359537 5.275982 4.929740 5.473941 21 C 8.379378 6.405333 6.522812 6.142206 6.763196 22 C 9.258849 7.483795 7.588394 7.339766 7.878749 23 C 9.256714 7.670916 7.619973 7.537287 7.927652 24 C 8.367836 6.824728 6.587825 6.593388 6.867912 25 C 7.390203 5.626444 5.332675 5.231830 5.558181 26 C 3.299746 2.514497 1.523586 2.534748 2.994841 27 C 3.724047 3.582629 2.532698 3.619724 3.661316 28 C 4.385389 4.722797 3.806959 4.766750 4.653907 29 C 4.687416 5.081946 4.350881 5.121834 5.093092 30 C 4.351609 4.392888 3.848361 4.420315 4.634198 31 C 3.660611 3.108405 2.562015 3.123686 3.613626 32 H 3.130601 4.456956 5.211541 6.628245 7.627538 33 H 1.081162 2.855913 3.585505 4.860578 5.904343 34 H 4.397157 2.661769 1.921872 2.470084 3.062077 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125479 5.740529 5.870907 4.948538 5.668857 37 H 8.625128 6.561797 6.816812 6.309118 7.040327 38 H 10.098520 8.346801 8.551247 8.271032 8.857027 39 H 8.614986 7.279917 6.928043 7.069139 7.210633 40 H 6.837125 5.136376 4.614034 4.607230 4.787265 41 H 4.018574 3.823989 2.724626 3.859935 3.813267 42 H 5.519596 6.129949 5.434746 6.172660 6.057182 43 H 4.996910 5.073692 4.697673 5.095518 5.347370 44 H 2.718990 1.091202 2.188457 2.810167 4.221129 45 H 3.299628 1.091391 2.176350 2.732538 4.175759 46 H 6.068709 4.220178 2.783011 2.168403 1.092503 47 H 6.834475 4.707050 3.511151 2.170146 1.092913 48 H 5.862979 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607119 5.695956 0.000000 20 C 3.594643 2.534335 1.468775 4.227268 0.000000 21 C 4.719456 3.025727 2.501354 3.715882 1.402402 22 C 5.975351 4.403168 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541137 4.942207 3.762445 2.451166 2.423812 25 C 4.158061 3.762394 2.485252 3.716587 1.401812 26 C 3.860725 6.240627 5.749205 10.281011 6.755766 27 C 4.868255 7.229970 6.544738 10.512120 7.359887 28 C 6.122595 8.522757 7.897413 11.846384 8.739471 29 C 6.573671 8.983923 8.545613 12.897760 9.538754 30 C 5.869174 8.214648 7.958923 12.719558 9.088155 31 C 4.527892 6.852973 6.606899 11.479945 7.760430 32 H 6.768172 7.946701 7.060861 8.904222 7.157143 33 H 5.721264 7.616379 7.214061 11.287720 8.079078 34 H 2.423308 4.170790 3.155574 7.093343 3.768568 35 H 2.118879 4.261865 4.330361 9.796774 5.699572 36 H 3.489531 1.080632 2.215237 6.603770 2.939255 37 H 4.825934 2.737567 2.728297 4.581538 2.162645 38 H 6.862946 5.066137 4.646251 2.673963 3.406732 39 H 6.183339 5.881612 4.632053 2.674488 3.407301 40 H 3.779802 4.033574 2.685855 4.591070 2.151789 41 H 4.885019 7.125782 6.264779 9.746490 6.893090 42 H 7.638027 10.050817 9.622183 13.915192 10.609143 43 H 6.515045 8.776704 8.662095 13.614895 9.866100 44 H 3.376759 5.133200 5.001426 9.872507 6.121799 45 H 2.554187 3.920962 3.532043 8.118874 4.475621 46 H 2.763855 4.791713 4.182509 8.565533 5.078151 47 H 2.689339 4.480389 4.393034 9.430222 5.579041 48 H 3.434342 5.703694 5.399227 10.233810 6.521393 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029961 9.070145 9.021928 7.912594 6.702597 27 C 8.693259 9.599845 9.351821 8.128877 7.044990 28 C 10.076019 10.982749 10.710324 9.465551 8.406262 29 C 10.839029 11.845408 11.699221 10.509101 9.368462 30 C 10.323043 11.429446 11.446176 10.350726 9.120973 31 C 8.969694 10.100007 10.178242 9.135217 7.873592 32 H 7.940277 8.389076 8.111449 7.339836 6.831466 33 H 9.098695 10.063279 10.119531 9.214560 8.156748 34 H 5.101005 5.995343 5.840100 4.722208 3.528045 35 H 6.800793 8.069977 8.397422 7.540837 6.166308 36 H 2.928293 4.248915 5.272147 5.287062 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244086 9.036018 8.656746 7.381733 6.399172 42 H 11.916317 12.911645 12.736540 11.525843 10.407203 43 H 11.054638 12.213242 12.312927 11.263327 10.000935 44 H 7.088611 8.245700 8.555071 7.776957 6.541114 45 H 5.419253 6.517934 6.812266 6.091294 4.901672 46 H 6.433238 7.420236 7.299549 6.144495 4.914648 47 H 6.774075 7.930430 8.086471 7.124122 5.812668 48 H 7.825992 8.928263 8.927688 7.816100 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616947 5.600279 6.417943 7.181055 7.194802 33 H 3.148160 3.671650 4.080252 4.070599 3.593797 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294820 8.306225 9.593914 10.024533 9.210576 37 H 8.335429 9.139967 10.509764 11.159158 10.518716 38 H 10.049560 10.624831 12.009948 12.843230 12.381160 39 H 8.134073 8.165246 9.447519 10.583531 10.567221 40 H 5.881357 6.107136 7.445942 8.457205 8.301734 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651457 4.732493 5.438037 5.221050 47 H 4.004021 4.723061 5.635190 5.956283 5.402153 48 H 2.662842 3.187460 3.923778 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026036 4.972630 0.000000 35 H 2.829464 7.117589 4.766393 3.474562 0.000000 36 H 7.850884 8.751927 8.539387 5.213392 5.205146 37 H 9.141941 8.403460 9.278351 5.631057 6.814877 38 H 11.035654 9.149329 10.906064 7.019979 8.938916 39 H 9.429220 7.386020 9.487670 5.010175 8.078586 40 H 7.113775 6.459464 7.565907 2.740062 5.624289 41 H 3.368894 5.262449 4.235591 3.170677 4.520368 42 H 3.389605 7.960969 4.837573 6.929719 6.060490 43 H 2.135754 7.984203 4.096516 6.552614 4.572661 44 H 2.806491 5.154003 2.676837 3.641805 2.556949 45 H 4.104421 4.599071 3.786383 2.555044 3.024813 46 H 4.246074 7.405853 6.245130 2.639479 3.062180 47 H 4.424372 8.587221 6.821987 3.870949 2.512267 48 H 3.062522 7.870424 5.725292 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305469 0.000000 38 H 4.707944 2.456663 0.000000 39 H 6.301636 4.959095 4.305496 0.000000 40 H 4.763455 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801652 10.082772 7.316167 5.416179 42 H 11.087536 12.242287 13.914771 11.558752 9.475787 43 H 9.723463 11.167123 13.133730 11.532037 9.223427 44 H 6.023867 7.103649 9.055037 8.290343 6.096562 45 H 4.826106 5.525871 7.338624 6.660646 4.587151 46 H 5.803117 6.868283 8.444921 6.372314 4.036971 47 H 5.371092 6.958235 8.858601 7.544102 5.157619 48 H 6.700425 8.105736 9.917372 8.081585 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529481 0.000000 45 H 4.562592 7.194356 6.082832 1.772391 0.000000 46 H 3.490519 6.393199 6.056327 4.762126 4.404015 47 H 4.891511 6.870245 5.982049 4.903852 4.822666 48 H 3.550618 5.129051 4.541982 4.412030 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303346 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593596283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000036 -0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000050 0.000004 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3159 1610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1396 612. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000166 0.000000620 0.000000223 2 9 0.000000283 0.000001073 0.000000654 3 9 -0.000000340 0.000000495 -0.000000037 4 8 -0.000000097 -0.000000007 -0.000000093 5 7 0.000000638 -0.000000111 0.000000458 6 7 0.000000623 -0.000000495 0.000000247 7 7 0.000000978 -0.000000398 0.000000529 8 7 -0.000000265 -0.000000088 -0.000000044 9 7 -0.000000486 -0.000002016 -0.000001154 10 6 0.000000825 -0.000000720 0.000000357 11 6 0.000000808 -0.000000136 0.000000534 12 6 0.000000437 0.000000152 0.000000379 13 6 0.000000029 0.000000360 0.000000145 14 6 -0.000000113 0.000000658 0.000000100 15 6 -0.000000542 0.000000755 -0.000000095 16 6 0.000000047 0.000000298 0.000000153 17 6 0.000000045 0.000000194 0.000000065 18 6 -0.000000099 -0.000000113 -0.000000278 19 6 -0.000000193 -0.000001845 -0.000000764 20 6 -0.000000223 -0.000000509 -0.000000358 21 6 -0.000000160 -0.000000783 -0.000000461 22 6 -0.000000291 -0.000001033 -0.000000510 23 6 -0.000000358 -0.000001299 -0.000000791 24 6 -0.000000454 -0.000001118 -0.000000917 25 6 -0.000000434 -0.000000607 -0.000000566 26 6 0.000000016 0.000000554 0.000000259 27 6 -0.000000133 0.000000413 0.000000034 28 6 -0.000000173 0.000000632 0.000000123 29 6 -0.000000033 0.000000981 0.000000372 30 6 0.000000160 0.000001121 0.000000495 31 6 0.000000165 0.000000928 0.000000464 32 1 0.000000896 -0.000001023 0.000000243 33 1 0.000000818 0.000000247 0.000000677 34 1 -0.000000164 -0.000000107 -0.000000162 35 1 -0.000000038 0.000000902 0.000000328 36 1 -0.000000016 0.000000166 0.000000025 37 1 0.000000063 -0.000000581 -0.000000184 38 1 -0.000000055 -0.000001262 -0.000000495 39 1 -0.000000550 -0.000001309 -0.000000926 40 1 -0.000000479 -0.000000613 -0.000000546 41 1 -0.000000247 0.000000144 -0.000000132 42 1 -0.000000052 0.000001135 0.000000419 43 1 0.000000246 0.000001400 0.000000727 44 1 0.000000580 0.000000453 0.000000593 45 1 0.000000468 -0.000000023 0.000000340 46 1 -0.000000695 0.000000546 -0.000000290 47 1 -0.000000692 0.000000978 -0.000000104 48 1 -0.000000577 0.000000990 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000032 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= -1.36D-11 DEPred=-2.30D-11 R= 5.92D-01 Trust test= 5.92D-01 RLast= 1.26D-04 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= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.21510574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.273550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976630 6.695424 2 9 0 -1.994689 10.815162 2.800201 3 9 0 2.387069 9.360035 -0.035992 4 8 0 1.081031 8.426381 4.479690 5 7 0 1.111806 11.204131 5.090489 6 7 0 2.122536 10.931642 5.940633 7 7 0 2.691118 12.623245 4.552736 8 7 0 -0.489728 7.380869 6.490461 9 7 0 3.765540 4.212359 11.970361 10 6 0 3.042682 11.807417 5.578798 11 6 0 1.467809 12.209646 4.271989 12 6 0 -0.110347 10.433938 5.116215 13 6 0 -0.055249 9.193685 4.184282 14 6 0 -1.352906 8.342868 4.379063 15 6 0 -1.366167 7.118968 3.456171 16 6 0 -1.476040 7.894213 5.808498 17 6 0 -2.183966 7.277354 8.050534 18 6 0 -0.864697 7.031786 7.769194 19 6 0 2.980428 4.692423 11.260084 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115396 6.360252 10.059251 22 6 0 0.815456 5.786607 10.908683 23 6 0 2.015176 5.282119 10.387268 24 6 0 2.268700 5.360170 9.011579 25 6 0 1.328062 5.933178 8.170871 26 6 0 0.069020 9.646631 2.734898 27 6 0 1.185418 9.289382 1.978348 28 6 0 1.299984 9.719844 0.665840 29 6 0 0.336205 10.505665 0.054434 30 6 0 -0.782283 10.869042 0.796881 31 6 0 -0.894951 10.438598 2.108465 32 1 0 4.000110 11.862381 6.079617 33 1 0 0.813077 12.606170 3.508441 34 1 0 0.897910 7.979766 5.329481 35 1 0 -2.211509 8.977345 4.142497 36 1 0 -2.733961 7.070003 8.957329 37 1 0 -1.029293 6.766907 10.479610 38 1 0 0.623726 5.734072 11.974926 39 1 0 3.197091 4.969554 8.608830 40 1 0 1.518922 5.987303 7.104941 41 1 0 1.958322 8.675349 2.423473 42 1 0 0.459785 10.823360 -0.974726 43 1 0 -1.569055 11.481933 0.371088 44 1 0 -0.941546 11.084412 4.839242 45 1 0 -0.251309 10.109644 6.148735 46 1 0 -0.485295 6.498882 3.638160 47 1 0 -2.260643 6.517205 3.635761 48 1 0 -1.365692 7.427315 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441395 3.879050 5.595336 2.844278 0.000000 6 N 5.931243 5.179519 6.185464 3.081464 1.348543 7 N 7.626799 5.319524 5.638919 4.495708 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375176 9 N 9.342805 12.683418 13.135877 9.004151 10.161684 10 C 7.211651 5.837832 6.159982 4.060483 2.081029 11 C 6.590656 4.012436 5.246334 3.808652 1.344522 12 C 4.083920 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437447 3.842884 15 C 3.712544 3.806203 5.595030 2.957312 5.049743 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333870 9.519654 4.973067 5.919760 18 C 2.540639 6.346787 8.770156 4.068364 5.337648 19 C 8.183165 11.567599 12.236830 7.970188 9.162859 20 C 3.979676 7.629916 9.467177 4.744727 6.048310 21 C 4.695247 8.721913 10.824738 6.068923 7.046828 22 C 6.069245 9.946394 11.620037 6.954918 7.955424 23 C 6.759229 10.210640 11.198752 6.757106 7.996385 24 C 6.292592 9.301324 9.893001 5.599127 7.131986 25 C 4.977816 7.982389 8.956418 4.461154 6.108884 26 C 5.260880 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143078 30 C 6.922492 2.342247 3.607710 4.796000 4.704777 31 C 5.602185 1.352672 4.066159 3.684594 3.674994 32 H 7.998997 6.912949 6.801788 4.784025 3.123134 33 H 6.771966 3.404829 5.057454 4.299507 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240277 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244512 10.599482 6.036819 6.843493 37 H 4.419104 8.734625 11.356660 6.573155 7.301773 38 H 6.765907 10.809679 12.669615 7.977232 8.806546 39 H 7.118196 9.739912 9.729615 5.785945 7.456346 40 H 4.922003 7.361010 7.944931 3.610096 5.607054 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112033 43 H 7.364213 2.554670 4.507669 5.765411 5.434789 44 H 4.146809 2.310692 6.149883 3.359350 2.072128 45 H 3.494277 3.840548 6.765634 2.719232 2.043495 46 H 4.204405 4.648733 5.471385 2.622366 5.176810 47 H 3.462205 4.386494 6.569983 3.940045 5.954572 48 H 4.608835 3.468010 4.877590 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442322 6.430791 0.000000 9 N 9.176375 11.265814 7.627323 0.000000 10 C 1.320824 1.357194 5.736147 9.952865 0.000000 11 C 2.201438 1.321502 5.663096 11.335832 2.085608 12 C 2.431695 3.599831 3.369527 10.035431 3.470162 13 C 3.293632 4.409101 2.965390 10.001754 4.286426 14 C 4.606402 5.891173 2.475586 10.044273 5.723955 15 C 5.734115 6.925394 3.169173 10.357328 6.776802 16 C 4.710963 6.426965 1.304380 8.888125 5.982038 17 C 6.029217 8.036142 2.305425 7.756021 7.344985 18 C 5.241762 7.365720 1.377540 6.858431 6.547678 19 C 8.243809 10.390869 6.482208 1.162479 9.105165 20 C 5.630246 7.867185 2.461140 5.389748 6.854083 21 C 6.547439 8.799052 3.730689 4.829850 7.727841 22 C 7.270582 9.521333 4.875023 3.508335 8.343762 23 C 7.190355 9.401638 5.085705 2.591206 8.170475 24 C 6.363440 8.532993 4.248315 3.508903 7.345068 25 C 5.530803 7.726953 2.867742 4.831009 6.645708 26 C 4.018073 4.363503 4.421553 11.335314 4.647519 27 C 4.390320 4.473170 5.177616 11.501023 4.770029 28 C 5.474348 5.047074 6.526874 12.814194 5.615347 29 C 6.166017 5.501316 7.202011 13.905228 6.287939 30 C 5.907628 5.408160 6.683547 13.778273 6.194969 31 C 4.902430 4.858707 5.358713 12.559587 5.424190 32 H 2.100209 2.150289 6.356995 9.658091 1.081901 33 H 3.230214 2.148926 6.155771 12.279137 3.145715 34 H 3.253734 5.037938 1.905805 8.155855 4.394669 35 H 5.082963 6.123449 3.320573 10.941008 6.138305 36 H 6.899150 8.925829 3.349426 7.712847 8.199218 37 H 6.919635 9.125020 4.072025 5.633691 8.124388 38 H 8.103941 10.335556 5.833616 3.490935 9.145891 39 H 6.619701 8.676802 4.888206 3.492330 7.480729 40 H 5.115316 7.205798 2.520771 5.645355 6.206826 41 H 4.181893 4.544957 4.920266 10.692399 4.576217 42 H 7.113273 6.226658 8.275346 14.906665 7.112553 43 H 6.704513 6.077651 7.445160 14.691758 6.963785 44 H 3.259601 3.955546 4.080061 10.965156 4.116279 45 H 2.520739 4.186082 2.760405 9.208929 3.749352 46 H 5.634849 6.959445 2.985556 9.629298 6.662826 47 H 6.634150 7.914828 3.468627 10.540055 7.738669 48 H 6.076900 6.932244 4.175804 11.318457 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379855 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883194 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206966 4.782692 4.811618 3.912248 4.669267 18 C 6.669426 4.379723 4.263872 3.667461 4.342953 19 C 10.374493 8.959074 8.918726 8.913585 9.256461 20 C 7.386164 5.359542 5.275985 4.929740 5.473938 21 C 8.379400 6.405353 6.522824 6.142210 6.763191 22 C 9.258871 7.483814 7.588404 7.339768 7.878743 23 C 9.256720 7.670925 7.619977 7.537287 7.927648 24 C 8.367822 6.824723 6.587820 6.593385 6.867910 25 C 7.390186 5.626436 5.332668 5.231826 5.558180 26 C 3.299743 2.514497 1.523586 2.534748 2.994841 27 C 3.724040 3.582629 2.532698 3.619725 3.661317 28 C 4.385384 4.722797 3.806958 4.766750 4.653908 29 C 4.687414 5.081946 4.350881 5.121835 5.093093 30 C 4.351610 4.392888 3.848361 4.420315 4.634199 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628246 7.627540 33 H 1.081162 2.855913 3.585499 4.860576 5.904339 34 H 4.397153 2.661771 1.921872 2.470083 3.062075 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125467 5.740519 5.870903 4.948537 5.668862 37 H 8.625165 6.561828 6.816830 6.309125 7.040322 38 H 10.098553 8.346827 8.551262 8.271036 8.857020 39 H 8.614960 7.279904 6.928032 7.069134 7.210631 40 H 6.837089 5.136352 4.614017 4.607223 4.787267 41 H 4.018565 3.823989 2.724626 3.859936 3.813268 42 H 5.519595 6.129949 5.434746 6.172661 6.057183 43 H 4.996913 5.073693 4.697673 5.095519 5.347370 44 H 2.718992 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068705 4.220178 2.783011 2.168403 1.092503 47 H 6.834473 4.707050 3.511151 2.170146 1.092913 48 H 5.862977 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719458 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281015 6.755768 27 C 4.868255 7.229969 6.544739 10.512122 7.359888 28 C 6.122595 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214647 7.958924 12.719561 9.088156 31 C 4.527892 6.852970 6.606900 11.479949 7.760433 32 H 6.768167 7.946684 7.060854 8.904228 7.157141 33 H 5.721263 7.616374 7.214062 11.287726 8.079081 34 H 2.423306 4.170788 3.155574 7.093347 3.768570 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825939 2.737561 2.728298 4.581538 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881616 4.632053 2.674489 3.407301 40 H 3.779797 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264780 9.746491 6.893091 42 H 7.638027 10.050816 9.622184 13.915194 10.609144 43 H 6.515046 8.776702 8.662096 13.614899 9.866102 44 H 3.376760 5.133195 5.001429 9.872518 6.121805 45 H 2.554185 3.920952 3.532044 8.118885 4.475627 46 H 2.763855 4.791717 4.182508 8.565527 5.078147 47 H 2.689339 4.480394 4.393032 9.430215 5.579036 48 H 3.434342 5.703696 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070154 9.021931 7.912588 6.702590 27 C 8.693268 9.599853 9.351822 8.128870 7.044983 28 C 10.076028 10.982757 10.710325 9.465544 8.406254 29 C 10.839038 11.845416 11.699223 10.509095 9.368455 30 C 10.323053 11.429455 11.446179 10.350721 9.120967 31 C 8.969705 10.100017 10.178246 9.135212 7.873586 32 H 7.940296 8.389096 8.111453 7.339818 6.831444 33 H 9.098718 10.063301 10.119537 9.214547 8.156732 34 H 5.101014 5.995352 5.840103 4.722203 3.528038 35 H 6.800797 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248911 5.272149 5.287068 4.290795 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244094 9.036026 8.656747 7.381726 6.399164 42 H 11.916326 12.911653 12.736542 11.525837 10.407196 43 H 11.054648 12.213252 12.312931 11.263322 10.000929 44 H 7.088632 8.245720 8.555080 7.776954 6.541107 45 H 5.419275 6.517955 6.812276 6.091291 4.901664 46 H 6.433231 7.420229 7.299543 6.144492 4.914647 47 H 6.774065 7.930419 8.086465 7.124121 5.812669 48 H 7.825988 8.928258 8.927684 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616953 5.600288 6.417954 7.181066 7.194812 33 H 3.148151 3.671635 4.080237 4.070588 3.593792 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294817 8.306224 9.593913 10.024531 9.210573 37 H 8.335446 9.139983 10.509779 11.159175 10.518734 38 H 10.049574 10.624843 12.009960 12.843243 12.381174 39 H 8.134061 8.165233 9.447506 10.583519 10.567210 40 H 5.881341 6.107119 7.445927 8.457190 8.301720 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321366 3.651458 4.732494 5.438038 5.221050 47 H 4.004022 4.723062 5.635192 5.956285 5.402154 48 H 2.662843 3.187461 3.923780 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462108 0.000000 33 H 3.094456 4.161893 0.000000 34 H 4.431156 5.026037 4.972624 0.000000 35 H 2.829465 7.117590 4.766394 3.474561 0.000000 36 H 7.850880 8.751904 8.539379 5.213390 5.205143 37 H 9.141960 8.403492 9.278390 5.631072 6.814886 38 H 11.035669 9.149361 10.906097 7.019991 8.938922 39 H 9.429210 7.385988 9.487644 5.010165 8.078581 40 H 7.113761 6.459422 7.565873 2.740042 5.624281 41 H 3.368894 5.262458 4.235574 3.170676 4.520369 42 H 3.389605 7.960982 4.837563 6.929719 6.060491 43 H 2.135754 7.984213 4.096516 6.552614 4.572662 44 H 2.806491 5.154002 2.676842 3.641807 2.556950 45 H 4.104421 4.599069 3.786385 2.555046 3.024810 46 H 4.246075 7.405856 6.245123 2.639477 3.062180 47 H 4.424373 8.587222 6.821983 3.870947 2.512267 48 H 3.062522 7.870429 5.725286 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301644 4.959094 4.305496 0.000000 40 H 4.763465 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801667 10.082783 7.316154 5.416162 42 H 11.087534 12.242303 13.914785 11.558739 9.475772 43 H 9.723460 11.167141 13.133745 11.532026 9.223413 44 H 6.023858 7.103682 9.055065 8.290332 6.096542 45 H 4.826093 5.525905 7.338652 6.660635 4.587128 46 H 5.803123 6.868276 8.444912 6.372313 4.036976 47 H 5.371099 6.958222 8.858587 7.544104 5.157627 48 H 6.700429 8.105733 9.917366 8.081582 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772392 0.000000 46 H 3.490521 6.393200 6.056327 4.762127 4.404014 47 H 4.891512 6.870247 5.982049 4.903852 4.822663 48 H 3.550620 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593988053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000028 0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1530. Iteration 1 A^-1*A deviation from orthogonality is 4.47D-15 for 1330 708. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000006 0.000000571 0.000000239 2 9 0.000000312 0.000001069 0.000000659 3 9 -0.000000349 0.000000489 -0.000000030 4 8 -0.000000107 -0.000000008 -0.000000141 5 7 0.000000601 -0.000000157 0.000000376 6 7 0.000000715 -0.000000565 0.000000368 7 7 0.000000858 -0.000000492 0.000000527 8 7 -0.000000119 -0.000000010 -0.000000058 9 7 -0.000000405 -0.000002067 -0.000001080 10 6 0.000000823 -0.000000671 0.000000254 11 6 0.000000890 0.000000056 0.000000562 12 6 0.000000434 0.000000164 0.000000359 13 6 0.000000082 0.000000296 0.000000219 14 6 -0.000000140 0.000000573 0.000000093 15 6 -0.000000557 0.000000805 -0.000000090 16 6 -0.000000196 0.000000486 0.000000006 17 6 -0.000000046 0.000000174 -0.000000004 18 6 -0.000000199 -0.000000120 -0.000000119 19 6 -0.000000559 -0.000001618 -0.000001103 20 6 -0.000000218 -0.000000527 -0.000000362 21 6 -0.000000075 -0.000000723 -0.000000342 22 6 -0.000000033 -0.000001153 -0.000000564 23 6 -0.000000317 -0.000001328 -0.000000717 24 6 -0.000000462 -0.000001145 -0.000000672 25 6 -0.000000356 -0.000000779 -0.000000536 26 6 -0.000000008 0.000000558 0.000000246 27 6 -0.000000076 0.000000398 -0.000000001 28 6 -0.000000176 0.000000649 0.000000090 29 6 -0.000000021 0.000000973 0.000000390 30 6 0.000000170 0.000001122 0.000000515 31 6 0.000000087 0.000000958 0.000000414 32 1 0.000000884 -0.000001044 0.000000249 33 1 0.000000829 0.000000228 0.000000715 34 1 -0.000000178 -0.000000128 -0.000000118 35 1 -0.000000014 0.000000900 0.000000327 36 1 -0.000000014 0.000000120 0.000000018 37 1 0.000000053 -0.000000556 -0.000000183 38 1 -0.000000056 -0.000001233 -0.000000555 39 1 -0.000000615 -0.000001298 -0.000000920 40 1 -0.000000484 -0.000000615 -0.000000593 41 1 -0.000000267 0.000000142 -0.000000117 42 1 -0.000000049 0.000001136 0.000000416 43 1 0.000000247 0.000001400 0.000000734 44 1 0.000000563 0.000000439 0.000000589 45 1 0.000000466 0.000000027 0.000000370 46 1 -0.000000665 0.000000534 -0.000000282 47 1 -0.000000678 0.000000985 -0.000000109 48 1 -0.000000570 0.000000987 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000598 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 0.000000031 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 1.55D-11 DEPred=-6.27D-12 R=-2.46D+00 Trust test=-2.46D+00 RLast= 7.12D-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 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.77137273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-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 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000021 0.000004 NO Predicted change in Energy=-8.809919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976617 6.695417 2 9 0 -1.994688 10.815161 2.800204 3 9 0 2.387074 9.360047 -0.035989 4 8 0 1.081032 8.426376 4.479688 5 7 0 1.111802 11.204128 5.090493 6 7 0 2.122538 10.931635 5.940627 7 7 0 2.691104 12.623255 4.552745 8 7 0 -0.489727 7.380863 6.490458 9 7 0 3.765540 4.212367 11.970365 10 6 0 3.042678 11.807418 5.578796 11 6 0 1.467795 12.209654 4.272002 12 6 0 -0.110349 10.433931 5.116219 13 6 0 -0.055248 9.193681 4.184281 14 6 0 -1.352905 8.342863 4.379058 15 6 0 -1.366162 7.118964 3.456164 16 6 0 -1.476040 7.894205 5.808493 17 6 0 -2.183967 7.277345 8.050528 18 6 0 -0.864697 7.031781 7.769190 19 6 0 2.980428 4.692430 11.260086 20 6 0 0.122871 6.437169 8.679378 21 6 0 -0.115380 6.360290 10.059254 22 6 0 0.815472 5.786647 10.908687 23 6 0 2.015175 5.282123 10.387269 24 6 0 2.268683 5.360135 9.011574 25 6 0 1.328046 5.933142 8.170865 26 6 0 0.069022 9.646632 2.734900 27 6 0 1.185422 9.289386 1.978349 28 6 0 1.299988 9.719853 0.665843 29 6 0 0.336209 10.505675 0.054439 30 6 0 -0.782280 10.869048 0.796885 31 6 0 -0.894949 10.438600 2.108468 32 1 0 4.000110 11.862380 6.079609 33 1 0 0.813056 12.606183 3.508462 34 1 0 0.897911 7.979761 5.329478 35 1 0 -2.211507 8.977338 4.142492 36 1 0 -2.733963 7.069989 8.957322 37 1 0 -1.029262 6.766975 10.479614 38 1 0 0.623756 5.734143 11.974935 39 1 0 3.197061 4.969491 8.608824 40 1 0 1.518893 5.987237 7.104931 41 1 0 1.958325 8.675352 2.423473 42 1 0 0.459790 10.823374 -0.974720 43 1 0 -1.569051 11.481941 0.371093 44 1 0 -0.941550 11.084403 4.839249 45 1 0 -0.251309 10.109633 6.148738 46 1 0 -0.485290 6.498878 3.638153 47 1 0 -2.260638 6.517199 3.635751 48 1 0 -1.365685 7.427314 2.407825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916354 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879046 5.595335 2.844282 0.000000 6 N 5.931249 5.179515 6.185452 3.081461 1.348543 7 N 7.626799 5.319516 5.638922 4.495716 2.190271 8 N 2.553702 5.260920 7.401869 2.757459 4.375175 9 N 9.342804 12.683413 13.135879 9.004149 10.161678 10 C 7.211656 5.837826 6.159972 4.060485 2.081029 11 C 6.590654 4.012430 5.246344 3.808663 1.344522 12 C 4.083919 3.009983 5.825426 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874925 2.437447 3.842884 15 C 3.712545 3.806205 5.595031 2.957311 5.049743 16 C 1.734623 4.225019 7.157536 2.930452 4.262399 17 C 1.713046 6.333867 9.519655 4.973067 5.919758 18 C 2.540638 6.346784 8.770157 4.068363 5.337645 19 C 8.183164 11.567594 12.236831 7.970186 9.162853 20 C 3.979676 7.629912 9.467178 4.744725 6.048305 21 C 4.695248 8.721897 10.824729 6.068910 7.046796 22 C 6.069246 9.946379 11.620028 6.954906 7.955395 23 C 6.759228 10.210635 11.198753 6.757104 7.996379 24 C 6.292590 9.301331 9.893013 5.599137 7.132006 25 C 4.977813 7.982397 8.956432 4.461168 6.108908 26 C 5.260880 2.372472 3.623992 2.357430 3.010316 27 C 6.418402 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033167 4.670762 29 C 7.835391 3.614981 2.350891 4.945814 5.143075 30 C 6.922491 2.342247 3.607710 4.796000 4.704773 31 C 5.602185 1.352672 4.066159 3.684594 3.674990 32 H 7.999004 6.912942 6.801772 4.784025 3.123134 33 H 6.771960 3.404823 5.057477 4.299521 2.134907 34 H 4.096823 4.775338 5.736814 0.977314 3.240279 35 H 2.843564 2.286119 6.225200 3.355306 4.111166 36 H 2.447720 7.244511 10.599482 6.036819 6.843492 37 H 4.419106 8.734598 11.356641 6.573132 7.301720 38 H 6.765909 10.809657 12.669600 7.977214 8.806502 39 H 7.118194 9.739927 9.729638 5.785965 7.456384 40 H 4.921999 7.361031 7.944956 3.610128 5.607106 41 H 6.555294 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112029 43 H 7.364212 2.554670 4.507669 5.765411 5.434785 44 H 4.146805 2.310691 6.149885 3.359350 2.072127 45 H 3.494279 3.840550 6.765633 2.719231 2.043495 46 H 4.204405 4.648735 5.471388 2.622363 5.176811 47 H 3.462206 4.386495 6.569983 3.940044 5.954572 48 H 4.608835 3.468013 4.877591 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442322 6.430793 0.000000 9 N 9.176369 11.265813 7.627323 0.000000 10 C 1.320824 1.357194 5.736149 9.952863 0.000000 11 C 2.201438 1.321502 5.663096 11.335829 2.085608 12 C 2.431695 3.599831 3.369523 10.035421 3.470162 13 C 3.293629 4.409104 2.965389 10.001750 4.286425 14 C 4.606402 5.891174 2.475586 10.044272 5.723955 15 C 5.734112 6.925397 3.169174 10.357330 6.776802 16 C 4.710966 6.426967 1.304380 8.888124 5.982041 17 C 6.029221 8.036142 2.305425 7.756020 7.344988 18 C 5.241762 7.365719 1.377540 6.858430 6.547680 19 C 8.243804 10.390868 6.482207 1.162479 9.105163 20 C 5.630244 7.867184 2.461140 5.389747 6.854083 21 C 6.547408 8.799019 3.730685 4.829850 7.727810 22 C 7.270553 9.521303 4.875020 3.508335 8.343732 23 C 7.190350 9.401637 5.085704 2.591206 8.170474 24 C 6.363465 8.533025 4.248317 3.508902 7.345100 25 C 5.530833 7.726988 2.867746 4.831008 6.645743 26 C 4.018066 4.363504 4.421552 11.335312 4.647513 27 C 4.390309 4.473173 5.177616 11.501022 4.770022 28 C 5.474336 5.047074 6.526875 12.814194 5.615337 29 C 6.166006 5.501312 7.202010 13.905226 6.287927 30 C 5.907619 5.408153 6.683546 13.778270 6.194959 31 C 4.902424 4.858702 5.358712 12.559584 5.424182 32 H 2.100209 2.150289 6.356999 9.658091 1.081901 33 H 3.230214 2.148926 6.155771 12.279133 3.145715 34 H 3.253732 5.037946 1.905805 8.155852 4.394672 35 H 5.082963 6.123448 3.320573 10.941007 6.138305 36 H 6.899156 8.925828 3.349426 7.712844 8.199223 37 H 6.919584 9.124962 4.072017 5.633692 8.124333 38 H 8.103896 10.335507 5.833611 3.490935 9.145843 39 H 6.619746 8.676859 4.888211 3.492329 7.480785 40 H 5.115375 7.205864 2.520779 5.645355 6.206893 41 H 4.181883 4.544964 4.920267 10.692399 4.576212 42 H 7.113261 6.226653 8.275346 14.906664 7.112540 43 H 6.704504 6.077642 7.445159 14.691755 6.963774 44 H 3.259602 3.955543 4.080054 10.965144 4.116279 45 H 2.520743 4.186082 2.760399 9.208917 3.749354 46 H 5.634845 6.959450 2.985558 9.629301 6.662825 47 H 6.634149 7.914831 3.468629 10.540060 7.738669 48 H 6.076895 6.932246 4.175805 11.318459 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965563 2.518998 1.503243 2.479218 17 C 7.206962 4.782688 4.811617 3.912248 4.669269 18 C 6.669423 4.379717 4.263870 3.667461 4.342955 19 C 10.374490 8.959065 8.918722 8.913584 9.256463 20 C 7.386161 5.359534 5.275982 4.929740 5.473941 21 C 8.379367 6.405324 6.522808 6.142205 6.763197 22 C 9.258841 7.483788 7.588390 7.339765 7.878749 23 C 9.256716 7.670915 7.619973 7.537286 7.927650 24 C 8.367848 6.824734 6.587829 6.593388 6.867908 25 C 7.390214 5.626450 5.332679 5.231830 5.558177 26 C 3.299748 2.514497 1.523586 2.534748 2.994842 27 C 3.724050 3.582629 2.532698 3.619725 3.661318 28 C 4.385391 4.722796 3.806959 4.766751 4.653910 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420316 4.634201 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211541 6.628246 7.627538 33 H 1.081162 2.855913 3.585507 4.860579 5.904346 34 H 4.397160 2.661769 1.921872 2.470083 3.062075 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125463 5.740516 5.870902 4.948538 5.668863 37 H 8.625108 6.561781 6.816804 6.309116 7.040330 38 H 10.098506 8.346790 8.551241 8.271030 8.857028 39 H 8.615007 7.279928 6.928050 7.069140 7.210627 40 H 6.837146 5.136389 4.614044 4.607231 4.787259 41 H 4.018578 3.823989 2.724626 3.859936 3.813268 42 H 5.519596 6.129948 5.434746 6.172661 6.057185 43 H 4.996908 5.073692 4.697673 5.095519 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299627 1.091391 2.176350 2.732537 4.175758 46 H 6.068712 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862981 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227268 0.000000 21 C 4.719455 3.025727 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322717 5.203274 4.267236 1.428727 2.798542 24 C 5.541136 4.942206 3.762445 2.451167 2.423812 25 C 4.158061 3.762393 2.485252 3.716587 1.401812 26 C 3.860724 6.240624 5.749204 10.281012 6.755766 27 C 4.868255 7.229969 6.544738 10.512121 7.359887 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983922 8.545612 12.897761 9.538754 30 C 5.869174 8.214645 7.958922 12.719558 9.088154 31 C 4.527891 6.852969 6.606898 11.479945 7.760430 32 H 6.768171 7.946690 7.060858 8.904229 7.157143 33 H 5.721262 7.616366 7.214057 11.287722 8.079076 34 H 2.423307 4.170788 3.155573 7.093344 3.768568 35 H 2.118879 4.261864 4.330361 9.796774 5.699572 36 H 3.489531 1.080632 2.215236 6.603770 2.939254 37 H 4.825933 2.737568 2.728297 4.581538 2.162645 38 H 6.862945 5.066137 4.646251 2.673963 3.406732 39 H 6.183339 5.881612 4.632052 2.674488 3.407301 40 H 3.779802 4.033572 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264780 9.746492 6.893091 42 H 7.638027 10.050816 9.622183 13.915193 10.609144 43 H 6.515045 8.776700 8.662093 13.614896 9.866100 44 H 3.376756 5.133187 5.001420 9.872507 6.121795 45 H 2.554184 3.920948 3.532037 8.118873 4.475617 46 H 2.763856 4.791719 4.182511 8.565531 5.078151 47 H 2.689340 4.480397 4.393036 9.430220 5.579041 48 H 3.434342 5.703698 5.399228 10.233807 6.521393 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029957 9.070142 9.021929 7.912598 6.702601 27 C 8.693256 9.599842 9.351822 8.128882 7.044995 28 C 10.076016 10.982747 10.710325 9.465556 8.406267 29 C 10.839025 11.845405 11.699222 10.509106 9.368466 30 C 10.323039 11.429442 11.446176 10.350730 9.120977 31 C 8.969690 10.100003 10.178243 9.135220 7.873596 32 H 7.940266 8.389067 8.111454 7.339854 6.831482 33 H 9.098684 10.063270 10.119532 9.214570 8.156758 34 H 5.101002 5.995341 5.840100 4.722212 3.528051 35 H 6.800792 8.069976 8.397422 7.540837 6.166308 36 H 2.928294 4.248915 5.272146 5.287061 4.290787 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244084 9.036016 8.656748 7.381739 6.399178 42 H 11.916314 12.911642 12.736541 11.525847 10.407207 43 H 11.054634 12.213239 12.312928 11.263331 10.000939 44 H 7.088601 8.245692 8.555069 7.776962 6.541118 45 H 5.419242 6.517925 6.812265 6.091299 4.901677 46 H 6.433240 7.420237 7.299546 6.144490 4.914643 47 H 6.774079 7.930433 8.086469 7.124116 5.812662 48 H 7.825993 8.928263 8.927686 7.816096 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616945 5.600277 6.417940 7.181051 7.194799 33 H 3.148163 3.671655 4.080257 4.070602 3.593798 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294817 8.306224 9.593913 10.024531 9.210572 37 H 8.335422 9.139961 10.509758 11.159152 10.518709 38 H 10.049554 10.624827 12.009943 12.843224 12.381154 39 H 8.134080 8.165254 9.447527 10.583539 10.567229 40 H 5.881366 6.107146 7.445952 8.457214 8.301742 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651460 4.732497 5.438041 5.221053 47 H 4.004022 4.723063 5.635193 5.956286 5.402156 48 H 2.662843 3.187461 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462098 0.000000 33 H 3.094460 4.161893 0.000000 34 H 4.431156 5.026039 4.972634 0.000000 35 H 2.829464 7.117589 4.766392 3.474562 0.000000 36 H 7.850880 8.751913 8.539371 5.213390 5.205144 37 H 9.141934 8.403439 9.278332 5.631052 6.814875 38 H 11.035649 9.149313 10.906050 7.019975 8.938915 39 H 9.429228 7.386050 9.487689 5.010182 8.078588 40 H 7.113783 6.459492 7.565927 2.740073 5.624290 41 H 3.368894 5.262448 4.235596 3.170677 4.520368 42 H 3.389605 7.960965 4.837575 6.929719 6.060490 43 H 2.135754 7.984200 4.096516 6.552614 4.572661 44 H 2.806492 5.154003 2.676835 3.641805 2.556948 45 H 4.104421 4.599071 3.786382 2.555044 3.024813 46 H 4.246076 7.405854 6.245134 2.639477 3.062180 47 H 4.424374 8.587221 6.821988 3.870947 2.512267 48 H 3.062524 7.870424 5.725295 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305471 0.000000 38 H 4.707945 2.456663 0.000000 39 H 6.301634 4.959095 4.305496 0.000000 40 H 4.763453 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801647 10.082768 7.316176 5.416190 42 H 11.087535 12.242280 13.914766 11.558759 9.475795 43 H 9.723459 11.167115 13.133724 11.532044 9.223434 44 H 6.023852 7.103633 9.055025 8.290353 6.096573 45 H 4.826091 5.525854 7.338612 6.660656 4.587164 46 H 5.803124 6.868287 8.444923 6.372307 4.036963 47 H 5.371102 6.958242 8.858605 7.544093 5.157608 48 H 6.700431 8.105739 9.917373 8.081580 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562592 7.194355 6.082833 1.772392 0.000000 46 H 3.490522 6.393203 6.056330 4.762125 4.404013 47 H 4.891512 6.870249 5.982051 4.903851 4.822665 48 H 3.550619 5.129055 4.541986 4.412030 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594661513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000031 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 3.22D-15 for 3560. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2074 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3560. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000008 0.000000625 0.000000214 2 9 0.000000339 0.000001059 0.000000623 3 9 -0.000000290 0.000000472 -0.000000069 4 8 -0.000000128 0.000000003 -0.000000013 5 7 0.000000667 -0.000000080 0.000000498 6 7 0.000000573 -0.000000519 0.000000132 7 7 0.000001031 -0.000000348 0.000000511 8 7 -0.000000202 0.000000028 -0.000000154 9 7 -0.000000445 -0.000002048 -0.000001115 10 6 0.000000849 -0.000000718 0.000000417 11 6 0.000000707 -0.000000234 0.000000511 12 6 0.000000465 0.000000230 0.000000400 13 6 0.000000003 0.000000351 0.000000104 14 6 -0.000000187 0.000000609 0.000000137 15 6 -0.000000556 0.000000807 -0.000000095 16 6 -0.000000141 0.000000362 0.000000097 17 6 -0.000000072 0.000000161 0.000000054 18 6 -0.000000087 -0.000000113 -0.000000235 19 6 -0.000000338 -0.000001743 -0.000000903 20 6 -0.000000206 -0.000000540 -0.000000370 21 6 -0.000000097 -0.000000714 -0.000000341 22 6 -0.000000268 -0.000001083 -0.000000509 23 6 -0.000000304 -0.000001335 -0.000000762 24 6 -0.000000410 -0.000001118 -0.000000824 25 6 -0.000000426 -0.000000707 -0.000000596 26 6 0.000000036 0.000000558 0.000000199 27 6 -0.000000223 0.000000441 0.000000125 28 6 -0.000000163 0.000000624 0.000000141 29 6 -0.000000034 0.000000979 0.000000336 30 6 0.000000089 0.000001135 0.000000577 31 6 0.000000210 0.000000880 0.000000514 32 1 0.000000915 -0.000001022 0.000000260 33 1 0.000000843 0.000000245 0.000000690 34 1 -0.000000113 -0.000000120 -0.000000198 35 1 -0.000000002 0.000000852 0.000000343 36 1 -0.000000055 0.000000140 0.000000047 37 1 0.000000044 -0.000000598 -0.000000186 38 1 -0.000000076 -0.000001272 -0.000000527 39 1 -0.000000567 -0.000001283 -0.000000933 40 1 -0.000000459 -0.000000584 -0.000000557 41 1 -0.000000257 0.000000148 -0.000000137 42 1 -0.000000051 0.000001146 0.000000389 43 1 0.000000245 0.000001407 0.000000709 44 1 0.000000603 0.000000417 0.000000622 45 1 0.000000469 0.000000015 0.000000308 46 1 -0.000000690 0.000000534 -0.000000291 47 1 -0.000000671 0.000000980 -0.000000116 48 1 -0.000000573 0.000000968 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000597 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 0.000000029 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -4.55D-12 DEPred=-8.81D-12 R= 5.16D-01 Trust test= 5.16D-01 RLast= 7.66D-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 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.65691996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 -0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 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0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000021 0.000004 NO Predicted change in Energy=-8.423929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976629 6.695424 2 9 0 -1.994689 10.815162 2.800201 3 9 0 2.387068 9.360035 -0.035992 4 8 0 1.081031 8.426381 4.479690 5 7 0 1.111806 11.204130 5.090489 6 7 0 2.122535 10.931641 5.940634 7 7 0 2.691118 12.623244 4.552737 8 7 0 -0.489728 7.380869 6.490461 9 7 0 3.765541 4.212361 11.970362 10 6 0 3.042682 11.807416 5.578799 11 6 0 1.467810 12.209645 4.271989 12 6 0 -0.110348 10.433938 5.116215 13 6 0 -0.055250 9.193685 4.184281 14 6 0 -1.352906 8.342868 4.379062 15 6 0 -1.366167 7.118968 3.456171 16 6 0 -1.476040 7.894213 5.808498 17 6 0 -2.183966 7.277353 8.050534 18 6 0 -0.864697 7.031786 7.769193 19 6 0 2.980429 4.692425 11.260084 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115396 6.360254 10.059251 22 6 0 0.815456 5.786609 10.908683 23 6 0 2.015176 5.282120 10.387268 24 6 0 2.268700 5.360169 9.011578 25 6 0 1.328062 5.933177 8.170870 26 6 0 0.069020 9.646631 2.734898 27 6 0 1.185418 9.289382 1.978348 28 6 0 1.299984 9.719844 0.665840 29 6 0 0.336205 10.505665 0.054435 30 6 0 -0.782283 10.869043 0.796881 31 6 0 -0.894951 10.438599 2.108465 32 1 0 4.000110 11.862380 6.079619 33 1 0 0.813078 12.606168 3.508440 34 1 0 0.897909 7.979766 5.329480 35 1 0 -2.211509 8.977344 4.142496 36 1 0 -2.733962 7.070002 8.957328 37 1 0 -1.029292 6.766909 10.479610 38 1 0 0.623727 5.734075 11.974926 39 1 0 3.197090 4.969552 8.608830 40 1 0 1.518921 5.987300 7.104941 41 1 0 1.958322 8.675349 2.423473 42 1 0 0.459785 10.823361 -0.974726 43 1 0 -1.569054 11.481934 0.371088 44 1 0 -0.941546 11.084412 4.839243 45 1 0 -0.251310 10.109643 6.148735 46 1 0 -0.485294 6.498882 3.638159 47 1 0 -2.260643 6.517204 3.635760 48 1 0 -1.365692 7.427315 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441395 3.879050 5.595336 2.844278 0.000000 6 N 5.931243 5.179519 6.185465 3.081464 1.348543 7 N 7.626799 5.319524 5.638919 4.495707 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375176 9 N 9.342805 12.683417 13.135877 9.004150 10.161682 10 C 7.211651 5.837832 6.159983 4.060483 2.081029 11 C 6.590656 4.012436 5.246333 3.808651 1.344522 12 C 4.083920 3.009983 5.825427 2.419677 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874925 2.437448 3.842884 15 C 3.712544 3.806204 5.595030 2.957312 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333870 9.519654 4.973067 5.919760 18 C 2.540639 6.346787 8.770156 4.068364 5.337647 19 C 8.183165 11.567598 12.236829 7.970187 9.162858 20 C 3.979676 7.629916 9.467177 4.744726 6.048309 21 C 4.695247 8.721913 10.824738 6.068923 7.046826 22 C 6.069245 9.946393 11.620036 6.954917 7.955422 23 C 6.759229 10.210639 11.198751 6.757106 7.996383 24 C 6.292592 9.301324 9.893001 5.599127 7.131986 25 C 4.977816 7.982389 8.956418 4.461155 6.108884 26 C 5.260880 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670764 29 C 7.835391 3.614981 2.350891 4.945814 5.143078 30 C 6.922492 2.342247 3.607710 4.796000 4.704777 31 C 5.602185 1.352672 4.066159 3.684594 3.674994 32 H 7.998997 6.912949 6.801789 4.784024 3.123134 33 H 6.771966 3.404829 5.057453 4.299506 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240277 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244513 10.599481 6.036819 6.843493 37 H 4.419104 8.734625 11.356659 6.573154 7.301771 38 H 6.765907 10.809678 12.669614 7.977231 8.806543 39 H 7.118196 9.739912 9.729615 5.785946 7.456346 40 H 4.922003 7.361011 7.944931 3.610097 5.607056 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869090 4.502731 2.595567 5.990168 6.112033 43 H 7.364213 2.554670 4.507669 5.765411 5.434789 44 H 4.146810 2.310692 6.149884 3.359350 2.072128 45 H 3.494277 3.840548 6.765634 2.719231 2.043495 46 H 4.204405 4.648733 5.471385 2.622365 5.176809 47 H 3.462205 4.386494 6.569982 3.940045 5.954572 48 H 4.608835 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442321 6.430790 0.000000 9 N 9.176373 11.265811 7.627323 0.000000 10 C 1.320824 1.357194 5.736146 9.952862 0.000000 11 C 2.201438 1.321502 5.663095 11.335830 2.085608 12 C 2.431695 3.599831 3.369527 10.035430 3.470162 13 C 3.293632 4.409101 2.965390 10.001753 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723955 15 C 5.734115 6.925393 3.169173 10.357328 6.776802 16 C 4.710963 6.426965 1.304380 8.888125 5.982037 17 C 6.029217 8.036142 2.305425 7.756021 7.344984 18 C 5.241761 7.365719 1.377540 6.858431 6.547677 19 C 8.243807 10.390866 6.482208 1.162479 9.105162 20 C 5.630245 7.867184 2.461140 5.389747 6.854082 21 C 6.547437 8.799049 3.730689 4.829850 7.727838 22 C 7.270580 9.521331 4.875023 3.508335 8.343759 23 C 7.190353 9.401636 5.085705 2.591206 8.170473 24 C 6.363440 8.532992 4.248315 3.508902 7.345067 25 C 5.530803 7.726953 2.867742 4.831009 6.645708 26 C 4.018073 4.363503 4.421553 11.335314 4.647519 27 C 4.390320 4.473170 5.177615 11.501022 4.770029 28 C 5.474349 5.047074 6.526874 12.814193 5.615347 29 C 6.166017 5.501316 7.202010 13.905227 6.287939 30 C 5.907629 5.408160 6.683547 13.778272 6.194969 31 C 4.902431 4.858707 5.358713 12.559587 5.424190 32 H 2.100209 2.150289 6.356994 9.658088 1.081901 33 H 3.230214 2.148926 6.155770 12.279135 3.145715 34 H 3.253734 5.037938 1.905805 8.155854 4.394669 35 H 5.082963 6.123450 3.320573 10.941008 6.138305 36 H 6.899150 8.925829 3.349426 7.712847 8.199217 37 H 6.919633 9.125017 4.072025 5.633691 8.124385 38 H 8.103938 10.335553 5.833615 3.490935 9.145887 39 H 6.619701 8.676802 4.888206 3.492330 7.480729 40 H 5.115317 7.205799 2.520771 5.645355 6.206827 41 H 4.181894 4.544956 4.920266 10.692398 4.576218 42 H 7.113273 6.226658 8.275346 14.906664 7.112553 43 H 6.704513 6.077651 7.445160 14.691758 6.963785 44 H 3.259600 3.955546 4.080061 10.965154 4.116279 45 H 2.520739 4.186082 2.760404 9.208928 3.749352 46 H 5.634848 6.959444 2.985556 9.629298 6.662825 47 H 6.634150 7.914828 3.468627 10.540055 7.738669 48 H 6.076901 6.932244 4.175804 11.318457 6.976681 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379854 1.552341 0.000000 14 C 4.787469 2.541637 1.563887 0.000000 15 C 5.883194 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206966 4.782692 4.811618 3.912248 4.669267 18 C 6.669426 4.379723 4.263872 3.667461 4.342953 19 C 10.374491 8.959073 8.918726 8.913584 9.256461 20 C 7.386164 5.359541 5.275984 4.929740 5.473938 21 C 8.379398 6.405352 6.522823 6.142210 6.763191 22 C 9.258869 7.483813 7.588404 7.339768 7.878743 23 C 9.256718 7.670924 7.619977 7.537287 7.927648 24 C 8.367822 6.824723 6.587820 6.593385 6.867910 25 C 7.390185 5.626436 5.332668 5.231826 5.558180 26 C 3.299743 2.514497 1.523586 2.534748 2.994841 27 C 3.724040 3.582629 2.532698 3.619725 3.661317 28 C 4.385383 4.722797 3.806958 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121835 5.093093 30 C 4.351610 4.392888 3.848361 4.420315 4.634199 31 C 3.660612 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628246 7.627540 33 H 1.081162 2.855913 3.585498 4.860576 5.904338 34 H 4.397152 2.661771 1.921872 2.470083 3.062075 35 H 4.899175 2.735813 2.167488 1.093491 2.153882 36 H 8.125467 5.740520 5.870903 4.948537 5.668862 37 H 8.625163 6.561826 6.816829 6.309125 7.040322 38 H 10.098550 8.346825 8.551261 8.271036 8.857020 39 H 8.614960 7.279905 6.928033 7.069134 7.210631 40 H 6.837089 5.136354 4.614018 4.607223 4.787267 41 H 4.018564 3.823989 2.724626 3.859936 3.813268 42 H 5.519594 6.129948 5.434746 6.172661 6.057184 43 H 4.996913 5.073692 4.697673 5.095519 5.347370 44 H 2.718993 1.091202 2.188457 2.810168 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175758 46 H 6.068704 4.220178 2.783011 2.168403 1.092503 47 H 6.834473 4.707050 3.511151 2.170146 1.092913 48 H 5.862976 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719458 3.025724 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281014 6.755768 27 C 4.868255 7.229969 6.544738 10.512121 7.359888 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214647 7.958924 12.719560 9.088156 31 C 4.527892 6.852971 6.606900 11.479948 7.760432 32 H 6.768166 7.946683 7.060853 8.904225 7.157139 33 H 5.721263 7.616374 7.214062 11.287724 8.079080 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603773 2.939256 37 H 4.825939 2.737561 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881616 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746491 6.893090 42 H 7.638027 10.050816 9.622184 13.915193 10.609144 43 H 6.515046 8.776702 8.662096 13.614899 9.866102 44 H 3.376760 5.133195 5.001429 9.872517 6.121805 45 H 2.554184 3.920952 3.532044 8.118884 4.475627 46 H 2.763856 4.791717 4.182509 8.565528 5.078148 47 H 2.689339 4.480394 4.393032 9.430215 5.579036 48 H 3.434342 5.703696 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070154 9.021931 7.912588 6.702590 27 C 8.693268 9.599852 9.351822 8.128870 7.044983 28 C 10.076027 10.982756 10.710325 9.465544 8.406254 29 C 10.839037 11.845416 11.699223 10.509095 9.368455 30 C 10.323053 11.429455 11.446178 10.350721 9.120967 31 C 8.969704 10.100016 10.178246 9.135212 7.873586 32 H 7.940293 8.389092 8.111450 7.339817 6.831443 33 H 9.098716 10.063299 10.119535 9.214546 8.156732 34 H 5.101014 5.995351 5.840102 4.722203 3.528038 35 H 6.800797 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287068 4.290795 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142599 1.084234 41 H 8.244093 9.036025 8.656747 7.381726 6.399164 42 H 11.916325 12.911653 12.736542 11.525837 10.407196 43 H 11.054648 12.213252 12.312931 11.263322 10.000929 44 H 7.088631 8.245719 8.555079 7.776954 6.541107 45 H 5.419274 6.517953 6.812275 6.091291 4.901664 46 H 6.433231 7.420229 7.299543 6.144492 4.914647 47 H 6.774065 7.930420 8.086465 7.124120 5.812668 48 H 7.825988 8.928259 8.927684 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616954 5.600289 6.417955 7.181067 7.194812 33 H 3.148151 3.671634 4.080236 4.070587 3.593792 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294817 8.306223 9.593913 10.024531 9.210573 37 H 8.335445 9.139982 10.509778 11.159174 10.518733 38 H 10.049573 10.624843 12.009959 12.843242 12.381173 39 H 8.134062 8.165233 9.447506 10.583520 10.567211 40 H 5.881342 6.107120 7.445927 8.457191 8.301720 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321365 3.651457 4.732494 5.438038 5.221050 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462108 0.000000 33 H 3.094455 4.161893 0.000000 34 H 4.431156 5.026037 4.972623 0.000000 35 H 2.829465 7.117590 4.766395 3.474561 0.000000 36 H 7.850880 8.751904 8.539380 5.213390 5.205143 37 H 9.141959 8.403489 9.278388 5.631071 6.814886 38 H 11.035668 9.149357 10.906095 7.019990 8.938921 39 H 9.429210 7.385988 9.487644 5.010165 8.078581 40 H 7.113761 6.459423 7.565874 2.740043 5.624282 41 H 3.368894 5.262459 4.235573 3.170676 4.520368 42 H 3.389605 7.960983 4.837561 6.929719 6.060491 43 H 2.135754 7.984213 4.096515 6.552614 4.572662 44 H 2.806491 5.154002 2.676842 3.641807 2.556950 45 H 4.104421 4.599068 3.786386 2.555046 3.024810 46 H 4.246074 7.405855 6.245122 2.639477 3.062180 47 H 4.424373 8.587221 6.821983 3.870946 2.512267 48 H 3.062522 7.870429 5.725286 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305452 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301644 4.959094 4.305496 0.000000 40 H 4.763465 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801666 10.082782 7.316154 5.416162 42 H 11.087534 12.242302 13.914784 11.558739 9.475772 43 H 9.723460 11.167140 13.133744 11.532027 9.223414 44 H 6.023858 7.103680 9.055063 8.290332 6.096543 45 H 4.826093 5.525903 7.338650 6.660635 4.587130 46 H 5.803123 6.868277 8.444912 6.372313 4.036975 47 H 5.371099 6.958222 8.858587 7.544103 5.157627 48 H 6.700429 8.105734 9.917367 8.081582 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772391 0.000000 46 H 3.490520 6.393200 6.056327 4.762127 4.404014 47 H 4.891512 6.870247 5.982050 4.903853 4.822663 48 H 3.550620 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594549653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000030 -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 3.11D-15 for 116. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1396 612. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000005 0.000000579 0.000000254 2 9 0.000000284 0.000001075 0.000000668 3 9 -0.000000375 0.000000501 -0.000000011 4 8 -0.000000100 -0.000000007 -0.000000164 5 7 0.000000531 -0.000000174 0.000000304 6 7 0.000000797 -0.000000590 0.000000472 7 7 0.000000794 -0.000000563 0.000000556 8 7 -0.000000088 -0.000000049 -0.000000035 9 7 -0.000000477 -0.000002024 -0.000001145 10 6 0.000000813 -0.000000622 0.000000184 11 6 0.000001013 0.000000174 0.000000568 12 6 0.000000419 0.000000091 0.000000361 13 6 0.000000108 0.000000290 0.000000240 14 6 -0.000000112 0.000000603 0.000000110 15 6 -0.000000546 0.000000784 -0.000000083 16 6 -0.000000242 0.000000460 -0.000000015 17 6 -0.000000010 0.000000166 -0.000000036 18 6 -0.000000242 -0.000000133 -0.000000033 19 6 -0.000000251 -0.000001810 -0.000000825 20 6 -0.000000219 -0.000000515 -0.000000353 21 6 -0.000000098 -0.000000713 -0.000000424 22 6 -0.000000186 -0.000001071 -0.000000530 23 6 -0.000000421 -0.000001265 -0.000000801 24 6 -0.000000463 -0.000001136 -0.000000857 25 6 -0.000000405 -0.000000750 -0.000000536 26 6 -0.000000003 0.000000560 0.000000275 27 6 -0.000000029 0.000000387 -0.000000047 28 6 -0.000000181 0.000000653 0.000000073 29 6 -0.000000021 0.000000973 0.000000408 30 6 0.000000198 0.000001113 0.000000476 31 6 0.000000056 0.000000994 0.000000389 32 1 0.000000862 -0.000001052 0.000000241 33 1 0.000000815 0.000000220 0.000000711 34 1 -0.000000197 -0.000000119 -0.000000109 35 1 -0.000000026 0.000000910 0.000000320 36 1 0.000000014 0.000000136 0.000000001 37 1 0.000000070 -0.000000547 -0.000000183 38 1 -0.000000038 -0.000001244 -0.000000516 39 1 -0.000000580 -0.000001319 -0.000000910 40 1 -0.000000485 -0.000000620 -0.000000588 41 1 -0.000000259 0.000000140 -0.000000112 42 1 -0.000000051 0.000001130 0.000000432 43 1 0.000000249 0.000001394 0.000000740 44 1 0.000000555 0.000000454 0.000000559 45 1 0.000000456 0.000000017 0.000000404 46 1 -0.000000670 0.000000537 -0.000000282 47 1 -0.000000686 0.000000985 -0.000000107 48 1 -0.000000570 0.000000995 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000600 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 0.000000045 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -1.36D-11 DEPred=-8.42D-12 R= 1.62D+00 Trust test= 1.62D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.63091555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 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D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.553831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976625 6.695419 2 9 0 -1.994689 10.815156 2.800202 3 9 0 2.387079 9.360052 -0.035986 4 8 0 1.081034 8.426377 4.479689 5 7 0 1.111798 11.204131 5.090492 6 7 0 2.122536 10.931639 5.940624 7 7 0 2.691093 12.623266 4.552746 8 7 0 -0.489727 7.380860 6.490457 9 7 0 3.765536 4.212356 11.970363 10 6 0 3.042672 11.807427 5.578794 11 6 0 1.467785 12.209661 4.272004 12 6 0 -0.110351 10.433930 5.116219 13 6 0 -0.055247 9.193680 4.184281 14 6 0 -1.352903 8.342860 4.379057 15 6 0 -1.366157 7.118961 3.456165 16 6 0 -1.476039 7.894204 5.808493 17 6 0 -2.183965 7.277352 8.050531 18 6 0 -0.864696 7.031783 7.769190 19 6 0 2.980425 4.692421 11.260085 20 6 0 0.122872 6.437168 8.679378 21 6 0 -0.115373 6.360302 10.059256 22 6 0 0.815478 5.786657 10.908688 23 6 0 2.015174 5.282117 10.387267 24 6 0 2.268675 5.360116 9.011571 25 6 0 1.328039 5.933126 8.170862 26 6 0 0.069024 9.646631 2.734900 27 6 0 1.185425 9.289388 1.978351 28 6 0 1.299992 9.719855 0.665844 29 6 0 0.336212 10.505675 0.054440 30 6 0 -0.782279 10.869046 0.796885 31 6 0 -0.894949 10.438598 2.108467 32 1 0 4.000105 11.862391 6.079605 33 1 0 0.813043 12.606190 3.508467 34 1 0 0.897912 7.979760 5.329479 35 1 0 -2.211506 8.977334 4.142489 36 1 0 -2.733959 7.070001 8.957326 37 1 0 -1.029249 6.767000 10.479618 38 1 0 0.623767 5.734162 11.974937 39 1 0 3.197047 4.969460 8.608818 40 1 0 1.518880 5.987212 7.104927 41 1 0 1.958329 8.675356 2.423476 42 1 0 0.459794 10.823375 -0.974720 43 1 0 -1.569051 11.481937 0.371092 44 1 0 -0.941554 11.084400 4.839248 45 1 0 -0.251310 10.109632 6.148738 46 1 0 -0.485284 6.498876 3.638156 47 1 0 -2.260632 6.517195 3.635750 48 1 0 -1.365679 7.427309 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710051 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441388 3.879045 5.595333 2.844283 0.000000 6 N 5.931244 5.179514 6.185446 3.081460 1.348543 7 N 7.626791 5.319514 5.638923 4.495721 2.190271 8 N 2.553702 5.260921 7.401870 2.757459 4.375179 9 N 9.342804 12.683415 13.135880 9.004150 10.161686 10 C 7.211650 5.837824 6.159967 4.060487 2.081029 11 C 6.590645 4.012428 5.246346 3.808667 1.344522 12 C 4.083911 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595033 2.957310 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333864 9.519655 4.973066 5.919753 18 C 2.540638 6.346782 8.770158 4.068363 5.337644 19 C 8.183164 11.567596 12.236832 7.970187 9.162861 20 C 3.979676 7.629912 9.467178 4.744725 6.048307 21 C 4.695248 8.721893 10.824725 6.068906 7.046789 22 C 6.069246 9.946376 11.620025 6.954903 7.955391 23 C 6.759228 10.210636 11.198754 6.757105 7.996385 24 C 6.292590 9.301335 9.893017 5.599142 7.132022 25 C 4.977813 7.982401 8.956436 4.461173 6.108923 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654735 28 C 7.588177 4.075548 1.343050 4.033168 4.670760 29 C 7.835390 3.614981 2.350891 4.945814 5.143073 30 C 6.922489 2.342247 3.607710 4.796000 4.704771 31 C 5.602182 1.352672 4.066159 3.684594 3.674989 32 H 7.998998 6.912940 6.801766 4.784026 3.123134 33 H 6.771949 3.404820 5.057484 4.299527 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240282 35 H 2.843564 2.286118 6.225201 3.355306 4.111166 36 H 2.447720 7.244507 10.599483 6.036817 6.843485 37 H 4.419107 8.734590 11.356634 6.573125 7.301705 38 H 6.765909 10.809652 12.669595 7.977209 8.806493 39 H 7.118193 9.739934 9.729645 5.785974 7.456407 40 H 4.921998 7.361038 7.944965 3.610140 5.607131 41 H 6.555294 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112027 43 H 7.364209 2.554670 4.507669 5.765411 5.434783 44 H 4.146795 2.310692 6.149885 3.359350 2.072127 45 H 3.494270 3.840551 6.765633 2.719231 2.043496 46 H 4.204410 4.648735 5.471391 2.622363 5.176811 47 H 3.462214 4.386495 6.569986 3.940043 5.954572 48 H 4.608840 3.468014 4.877592 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430798 0.000000 9 N 9.176381 11.265828 7.627323 0.000000 10 C 1.320824 1.357194 5.736155 9.952878 0.000000 11 C 2.201438 1.321502 5.663100 11.335840 2.085608 12 C 2.431695 3.599831 3.369524 10.035426 3.470162 13 C 3.293628 4.409105 2.965390 10.001752 4.286426 14 C 4.606402 5.891175 2.475585 10.044272 5.723956 15 C 5.734112 6.925399 3.169172 10.357326 6.776802 16 C 4.710967 6.426968 1.304380 8.888124 5.982042 17 C 6.029218 8.036136 2.305425 7.756020 7.344984 18 C 5.241764 7.365720 1.377540 6.858430 6.547682 19 C 8.243815 10.390881 6.482207 1.162479 9.105177 20 C 5.630249 7.867189 2.461140 5.389747 6.854089 21 C 6.547403 8.799012 3.730684 4.829851 7.727804 22 C 7.270551 9.521301 4.875019 3.508336 8.343731 23 C 7.190359 9.401648 5.085704 2.591206 8.170486 24 C 6.363484 8.533047 4.248318 3.508902 7.345124 25 C 5.530852 7.727008 2.867746 4.831009 6.645765 26 C 4.018063 4.363504 4.421553 11.335313 4.647511 27 C 4.390305 4.473174 5.177617 11.501023 4.770019 28 C 5.474331 5.047074 6.526876 12.814195 5.615333 29 C 6.166001 5.501310 7.202011 13.905228 6.287923 30 C 5.907616 5.408150 6.683547 13.778271 6.194955 31 C 4.902421 4.858700 5.358712 12.559586 5.424179 32 H 2.100209 2.150289 6.357005 9.658110 1.081901 33 H 3.230214 2.148926 6.155774 12.279143 3.145715 34 H 3.253735 5.037951 1.905805 8.155853 4.394677 35 H 5.082964 6.123447 3.320573 10.941008 6.138305 36 H 6.899151 8.925820 3.349426 7.712844 8.199217 37 H 6.919569 9.124944 4.072016 5.633693 8.124317 38 H 8.103888 10.335498 5.833610 3.490935 9.145835 39 H 6.619774 8.676892 4.888211 3.492330 7.480820 40 H 5.115405 7.205895 2.520780 5.645355 6.206926 41 H 4.181879 4.544967 4.920268 10.692400 4.576210 42 H 7.113256 6.226651 8.275346 14.906665 7.112535 43 H 6.704501 6.077638 7.445160 14.691757 6.963770 44 H 3.259603 3.955542 4.080055 10.965148 4.116279 45 H 2.520744 4.186082 2.760401 9.208921 3.749355 46 H 5.634845 6.959453 2.985554 9.629295 6.662827 47 H 6.634149 7.914832 3.468627 10.540055 7.738670 48 H 6.076894 6.932247 4.175802 11.318454 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379861 1.552341 0.000000 14 C 4.787472 2.541636 1.563887 0.000000 15 C 5.883201 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965561 2.518998 1.503243 2.479218 17 C 7.206956 4.782682 4.811615 3.912248 4.669272 18 C 6.669423 4.379715 4.263869 3.667461 4.342955 19 C 10.374500 8.959069 8.918724 8.913584 9.256459 20 C 7.386164 5.359534 5.275982 4.929739 5.473939 21 C 8.379360 6.405317 6.522804 6.142204 6.763197 22 C 9.258837 7.483783 7.588387 7.339764 7.878748 23 C 9.256724 7.670918 7.619974 7.537285 7.927646 24 C 8.367866 6.824743 6.587834 6.593388 6.867902 25 C 7.390231 5.626460 5.332684 5.231830 5.558171 26 C 3.299749 2.514497 1.523586 2.534748 2.994843 27 C 3.724053 3.582629 2.532698 3.619726 3.661319 28 C 4.385393 4.722796 3.806959 4.766751 4.653912 29 C 4.687417 5.081946 4.350881 5.121835 5.093096 30 C 4.351608 4.392888 3.848361 4.420316 4.634202 31 C 3.660610 3.108406 2.562015 3.123687 3.613629 32 H 3.130600 4.456956 5.211540 6.628246 7.627538 33 H 1.081162 2.855913 3.585509 4.860579 5.904349 34 H 4.397166 2.661770 1.921872 2.470083 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125454 5.740509 5.870900 4.948538 5.668867 37 H 8.625092 6.561768 6.816797 6.309114 7.040332 38 H 10.098496 8.346782 8.551236 8.271029 8.857028 39 H 8.615034 7.279943 6.928058 7.069141 7.210619 40 H 6.837173 5.136405 4.614054 4.607231 4.787250 41 H 4.018582 3.823988 2.724626 3.859937 3.813270 42 H 5.519596 6.129948 5.434746 6.172662 6.057187 43 H 4.996906 5.073692 4.697673 5.095519 5.347373 44 H 2.718987 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068715 4.220177 2.783011 2.168403 1.092503 47 H 6.834478 4.707049 3.511151 2.170146 1.092913 48 H 5.862983 4.236863 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719455 3.025728 2.501354 3.715883 1.402402 22 C 5.975349 4.403169 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798542 24 C 5.541136 4.942205 3.762445 2.451167 2.423812 25 C 4.158061 3.762392 2.485251 3.716588 1.401812 26 C 3.860724 6.240623 5.749204 10.281013 6.755766 27 C 4.868256 7.229968 6.544738 10.512122 7.359888 28 C 6.122596 8.522756 7.897413 11.846387 8.739472 29 C 6.573672 8.983921 8.545612 12.897762 9.538754 30 C 5.869174 8.214644 7.958922 12.719560 9.088154 31 C 4.527891 6.852967 6.606897 11.479947 7.760430 32 H 6.768172 7.946687 7.060861 8.904246 7.157150 33 H 5.721261 7.616358 7.214055 11.287731 8.079078 34 H 2.423307 4.170787 3.155573 7.093345 3.768568 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215236 6.603770 2.939254 37 H 4.825932 2.737570 2.728297 4.581539 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183339 5.881610 4.632052 2.674488 3.407301 40 H 3.779802 4.033570 2.685854 4.591071 2.151789 41 H 4.885021 7.125782 6.264780 9.746492 6.893091 42 H 7.638027 10.050815 9.622183 13.915194 10.609144 43 H 6.515045 8.776698 8.662093 13.614897 9.866099 44 H 3.376753 5.133180 5.001417 9.872510 6.121794 45 H 2.554183 3.920941 3.532034 8.118877 4.475617 46 H 2.763856 4.791722 4.182510 8.565525 5.078148 47 H 2.689340 4.480402 4.393036 9.430215 5.579039 48 H 3.434343 5.703701 5.399228 10.233803 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029953 9.070139 9.021930 7.912602 6.702606 27 C 8.693253 9.599839 9.351822 8.128886 7.045000 28 C 10.076013 10.982744 10.710326 9.465560 8.406271 29 C 10.839022 11.845402 11.699222 10.509110 9.368471 30 C 10.323035 11.429440 11.446177 10.350734 9.120981 31 C 8.969686 10.100001 10.178244 9.135225 7.873600 32 H 7.940262 8.389067 8.111468 7.339881 6.831506 33 H 9.098676 10.063266 10.119539 9.214586 8.156772 34 H 5.100998 5.995338 5.840101 4.722216 3.528056 35 H 6.800791 8.069975 8.397422 7.540838 6.166309 36 H 2.928296 4.248916 5.272146 5.287059 4.290786 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244080 9.036013 8.656748 7.381743 6.399183 42 H 11.916310 12.911639 12.736542 11.525851 10.407211 43 H 11.054630 12.213236 12.312928 11.263335 10.000942 44 H 7.088593 8.245687 8.555071 7.776970 6.541126 45 H 5.419235 6.517920 6.812267 6.091308 4.901687 46 H 6.433239 7.420235 7.299541 6.144482 4.914635 47 H 6.774081 7.930433 8.086465 7.124107 5.812653 48 H 7.825992 8.928262 8.927682 7.816090 6.534622 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616943 5.600273 6.417934 7.181045 7.194794 33 H 3.148168 3.671662 4.080263 4.070606 3.593800 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593913 10.024530 9.210570 37 H 8.335414 9.139954 10.509751 11.159145 10.518702 38 H 10.049550 10.624821 12.009938 12.843220 12.381149 39 H 8.134088 8.165262 9.447535 10.583546 10.567236 40 H 5.881375 6.107155 7.445961 8.457221 8.301750 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929890 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651462 4.732499 5.438043 5.221055 47 H 4.004023 4.723064 5.635195 5.956288 5.402157 48 H 2.662844 3.187462 3.923782 4.232162 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462095 0.000000 33 H 3.094461 4.161893 0.000000 34 H 4.431156 5.026043 4.972639 0.000000 35 H 2.829463 7.117589 4.766390 3.474561 0.000000 36 H 7.850877 8.751908 8.539361 5.213389 5.205144 37 H 9.141927 8.403423 9.278315 5.631045 6.814874 38 H 11.035644 9.149305 10.906040 7.019970 8.938914 39 H 9.429235 7.386090 9.487714 5.010190 8.078589 40 H 7.113791 6.459528 7.565951 2.740086 5.624291 41 H 3.368894 5.262445 4.235604 3.170677 4.520368 42 H 3.389605 7.960958 4.837579 6.929719 6.060490 43 H 2.135754 7.984195 4.096515 6.552614 4.572660 44 H 2.806492 5.154003 2.676833 3.641805 2.556947 45 H 4.104422 4.599072 3.786381 2.555044 3.024815 46 H 4.246078 7.405855 6.245138 2.639474 3.062180 47 H 4.424374 8.587222 6.821990 3.870945 2.512267 48 H 3.062525 7.870423 5.725299 3.736991 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707947 2.456664 0.000000 39 H 6.301632 4.959095 4.305496 0.000000 40 H 4.763450 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801640 10.082763 7.316185 5.416200 42 H 11.087534 12.242274 13.914762 11.558766 9.475803 43 H 9.723456 11.167108 13.133720 11.532050 9.223441 44 H 6.023843 7.103619 9.055017 8.290366 6.096586 45 H 4.826082 5.525839 7.338603 6.660671 4.587180 46 H 5.803128 6.868289 8.444922 6.372297 4.036952 47 H 5.371108 6.958249 8.858608 7.544081 5.157595 48 H 6.700434 8.105740 9.917372 8.081572 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986162 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490524 6.393206 6.056331 4.762125 4.404013 47 H 4.891514 6.870250 5.982052 4.903849 4.822665 48 H 3.550619 5.129057 4.541987 4.412030 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593848179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000033 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 417. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2450 1406. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000015 0.000000617 0.000000202 2 9 0.000000363 0.000001054 0.000000611 3 9 -0.000000271 0.000000461 -0.000000082 4 8 -0.000000130 0.000000000 0.000000009 5 7 0.000000684 -0.000000067 0.000000545 6 7 0.000000517 -0.000000499 0.000000058 7 7 0.000001095 -0.000000311 0.000000510 8 7 -0.000000194 0.000000049 -0.000000175 9 7 -0.000000424 -0.000002058 -0.000001095 10 6 0.000000863 -0.000000732 0.000000455 11 6 0.000000633 -0.000000329 0.000000502 12 6 0.000000483 0.000000279 0.000000405 13 6 -0.000000016 0.000000357 0.000000087 14 6 -0.000000206 0.000000601 0.000000137 15 6 -0.000000557 0.000000819 -0.000000099 16 6 -0.000000148 0.000000378 0.000000132 17 6 -0.000000099 0.000000158 0.000000059 18 6 -0.000000058 -0.000000096 -0.000000290 19 6 -0.000000455 -0.000001672 -0.000001008 20 6 -0.000000194 -0.000000550 -0.000000381 21 6 -0.000000085 -0.000000730 -0.000000303 22 6 -0.000000199 -0.000001122 -0.000000513 23 6 -0.000000286 -0.000001343 -0.000000758 24 6 -0.000000402 -0.000001126 -0.000000732 25 6 -0.000000411 -0.000000712 -0.000000593 26 6 0.000000035 0.000000560 0.000000173 27 6 -0.000000260 0.000000449 0.000000160 28 6 -0.000000160 0.000000623 0.000000151 29 6 -0.000000033 0.000000977 0.000000325 30 6 0.000000066 0.000001141 0.000000611 31 6 0.000000227 0.000000858 0.000000534 32 1 0.000000930 -0.000001021 0.000000266 33 1 0.000000844 0.000000253 0.000000685 34 1 -0.000000096 -0.000000129 -0.000000207 35 1 0.000000005 0.000000841 0.000000347 36 1 -0.000000077 0.000000135 0.000000060 37 1 0.000000035 -0.000000603 -0.000000184 38 1 -0.000000081 -0.000001274 -0.000000544 39 1 -0.000000579 -0.000001268 -0.000000932 40 1 -0.000000455 -0.000000579 -0.000000554 41 1 -0.000000261 0.000000145 -0.000000141 42 1 -0.000000051 0.000001149 0.000000376 43 1 0.000000246 0.000001410 0.000000703 44 1 0.000000604 0.000000406 0.000000644 45 1 0.000000477 0.000000025 0.000000279 46 1 -0.000000691 0.000000532 -0.000000291 47 1 -0.000000668 0.000000980 -0.000000118 48 1 -0.000000574 0.000000963 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000598 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 0.000000045 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -1.96D-11 DEPred=-1.55D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.98126943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.765572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976628 6.695424 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387067 9.360034 -0.035992 4 8 0 1.081030 8.426381 4.479690 5 7 0 1.111807 11.204130 5.090490 6 7 0 2.122534 10.931641 5.940636 7 7 0 2.691122 12.623240 4.552737 8 7 0 -0.489728 7.380869 6.490461 9 7 0 3.765543 4.212364 11.970361 10 6 0 3.042682 11.807414 5.578802 11 6 0 1.467813 12.209642 4.271988 12 6 0 -0.110348 10.433938 5.116215 13 6 0 -0.055250 9.193685 4.184281 14 6 0 -1.352907 8.342869 4.379062 15 6 0 -1.366168 7.118969 3.456171 16 6 0 -1.476041 7.894213 5.808498 17 6 0 -2.183967 7.277352 8.050533 18 6 0 -0.864697 7.031786 7.769193 19 6 0 2.980430 4.692427 11.260084 20 6 0 0.122871 6.437170 8.679380 21 6 0 -0.115397 6.360251 10.059251 22 6 0 0.815456 5.786607 10.908682 23 6 0 2.015177 5.282121 10.387267 24 6 0 2.268701 5.360173 9.011578 25 6 0 1.328063 5.933181 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289381 1.978348 28 6 0 1.299983 9.719844 0.665840 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782283 10.869043 0.796881 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000110 11.862378 6.079623 33 1 0 0.813083 12.606165 3.508438 34 1 0 0.897909 7.979766 5.329480 35 1 0 -2.211509 8.977345 4.142497 36 1 0 -2.733962 7.070000 8.957328 37 1 0 -1.029294 6.766904 10.479609 38 1 0 0.623725 5.734071 11.974925 39 1 0 3.197093 4.969559 8.608830 40 1 0 1.518923 5.987305 7.104941 41 1 0 1.958321 8.675348 2.423473 42 1 0 0.459784 10.823361 -0.974726 43 1 0 -1.569054 11.481935 0.371088 44 1 0 -0.941546 11.084413 4.839243 45 1 0 -0.251310 10.109644 6.148735 46 1 0 -0.485295 6.498883 3.638159 47 1 0 -2.260644 6.517205 3.635760 48 1 0 -1.365693 7.427316 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879050 5.595337 2.844277 0.000000 6 N 5.931242 5.179520 6.185468 3.081464 1.348543 7 N 7.626800 5.319525 5.638918 4.495704 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683417 13.135875 9.004150 10.161680 10 C 7.211651 5.837833 6.159985 4.060482 2.081029 11 C 6.590658 4.012437 5.246331 3.808649 1.344522 12 C 4.083921 3.009983 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712544 3.806204 5.595029 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919760 18 C 2.540639 6.346787 8.770156 4.068364 5.337647 19 C 8.183165 11.567598 12.236828 7.970187 9.162855 20 C 3.979676 7.629916 9.467176 4.744726 6.048308 21 C 4.695247 8.721914 10.824738 6.068923 7.046827 22 C 6.069245 9.946394 11.620036 6.954918 7.955422 23 C 6.759229 10.210639 11.198750 6.757105 7.996381 24 C 6.292592 9.301323 9.892999 5.599125 7.131982 25 C 4.977816 7.982388 8.956417 4.461153 6.108880 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835391 3.614981 2.350891 4.945813 5.143079 30 C 6.922492 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674994 32 H 7.998996 6.912950 6.801792 4.784024 3.123134 33 H 6.771969 3.404830 5.057448 4.299503 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244513 10.599481 6.036819 6.843493 37 H 4.419104 8.734626 11.356660 6.573155 7.301773 38 H 6.765907 10.809679 12.669614 7.977231 8.806544 39 H 7.118196 9.739911 9.729613 5.785944 7.456341 40 H 4.922004 7.361010 7.944929 3.610095 5.607050 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364214 2.554670 4.507669 5.765411 5.434790 44 H 4.146811 2.310692 6.149884 3.359350 2.072128 45 H 3.494278 3.840548 6.765634 2.719231 2.043495 46 H 4.204404 4.648733 5.471384 2.622365 5.176809 47 H 3.462204 4.386495 6.569982 3.940045 5.954572 48 H 4.608834 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430788 0.000000 9 N 9.176369 11.265806 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952856 0.000000 11 C 2.201438 1.321502 5.663094 11.335827 2.085608 12 C 2.431695 3.599831 3.369527 10.035429 3.470162 13 C 3.293632 4.409100 2.965390 10.001753 4.286427 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169173 10.357328 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029215 8.036142 2.305425 7.756021 7.344983 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243804 10.390861 6.482208 1.162479 9.105157 20 C 5.630243 7.867182 2.461140 5.389748 6.854079 21 C 6.547436 8.799049 3.730689 4.829850 7.727837 22 C 7.270578 9.521330 4.875023 3.508335 8.343757 23 C 7.190350 9.401631 5.085705 2.591206 8.170469 24 C 6.363435 8.532986 4.248315 3.508903 7.345061 25 C 5.530799 7.726947 2.867742 4.831009 6.645702 26 C 4.018075 4.363503 4.421553 11.335313 4.647520 27 C 4.390322 4.473169 5.177615 11.501021 4.770031 28 C 5.474351 5.047073 6.526874 12.814193 5.615349 29 C 6.166019 5.501316 7.202010 13.905226 6.287941 30 C 5.907630 5.408161 6.683547 13.778271 6.194971 31 C 4.902432 4.858708 5.358713 12.559586 5.424191 32 H 2.100209 2.150289 6.356992 9.658081 1.081901 33 H 3.230214 2.148926 6.155769 12.279132 3.145715 34 H 3.253734 5.037935 1.905804 8.155854 4.394668 35 H 5.082963 6.123450 3.320573 10.941008 6.138306 36 H 6.899149 8.925829 3.349426 7.712848 8.199217 37 H 6.919634 9.125020 4.072025 5.633691 8.124386 38 H 8.103938 10.335553 5.833616 3.490935 9.145887 39 H 6.619695 8.676793 4.888206 3.492330 7.480721 40 H 5.115311 7.205791 2.520771 5.645355 6.206820 41 H 4.181897 4.544955 4.920265 10.692397 4.576219 42 H 7.113276 6.226658 8.275345 14.906663 7.112556 43 H 6.704514 6.077653 7.445160 14.691757 6.963787 44 H 3.259600 3.955547 4.080061 10.965154 4.116279 45 H 2.520738 4.186082 2.760404 9.208928 3.749351 46 H 5.634849 6.959442 2.985557 9.629299 6.662824 47 H 6.634150 7.914827 3.468627 10.540056 7.738668 48 H 6.076901 6.932243 4.175804 11.318458 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206967 4.782693 4.811618 3.912248 4.669266 18 C 6.669425 4.379723 4.263872 3.667461 4.342953 19 C 10.374488 8.959072 8.918725 8.913585 9.256462 20 C 7.386162 5.359541 5.275984 4.929740 5.473938 21 C 8.379399 6.405353 6.522824 6.142210 6.763191 22 C 9.258869 7.483814 7.588404 7.339769 7.878743 23 C 9.256716 7.670923 7.619976 7.537287 7.927648 24 C 8.367817 6.824721 6.587819 6.593385 6.867910 25 C 7.390181 5.626434 5.332667 5.231826 5.558180 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724038 3.582629 2.532698 3.619725 3.661316 28 C 4.385381 4.722797 3.806958 4.766750 4.653908 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420316 4.634199 31 C 3.660612 3.108405 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585497 4.860575 5.904336 34 H 4.397150 2.661771 1.921872 2.470083 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125468 5.740520 5.870903 4.948537 5.668861 37 H 8.625166 6.561829 6.816831 6.309125 7.040321 38 H 10.098551 8.346827 8.551261 8.271036 8.857020 39 H 8.614953 7.279902 6.928031 7.069134 7.210632 40 H 6.837083 5.136351 4.614016 4.607223 4.787268 41 H 4.018562 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996913 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299629 1.091391 2.176350 2.732536 4.175757 46 H 6.068702 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468775 4.227269 0.000000 21 C 4.719458 3.025723 2.501354 3.715882 1.402402 22 C 5.975352 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762397 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281014 6.755768 27 C 4.868255 7.229968 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739471 29 C 6.573672 8.983922 8.545613 12.897761 9.538754 30 C 5.869175 8.214647 7.958924 12.719560 9.088156 31 C 4.527892 6.852971 6.606900 11.479948 7.760432 32 H 6.768165 7.946681 7.060851 8.904219 7.157135 33 H 5.721263 7.616376 7.214062 11.287722 8.079080 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825939 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033579 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915192 10.609144 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376761 5.133196 5.001430 9.872517 6.121805 45 H 2.554185 3.920953 3.532044 8.118883 4.475627 46 H 2.763856 4.791717 4.182509 8.565528 5.078148 47 H 2.689339 4.480393 4.393032 9.430216 5.579036 48 H 3.434342 5.703696 5.399226 10.233806 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029971 9.070154 9.021930 7.912587 6.702589 27 C 8.693268 9.599852 9.351821 8.128869 7.044981 28 C 10.076027 10.982756 10.710324 9.465542 8.406253 29 C 10.839038 11.845416 11.699222 10.509094 9.368454 30 C 10.323053 11.429455 11.446178 10.350720 9.120966 31 C 8.969705 10.100017 10.178245 9.135211 7.873585 32 H 7.940291 8.389090 8.111445 7.339809 6.831437 33 H 9.098718 10.063299 10.119533 9.214542 8.156728 34 H 5.101014 5.995351 5.840102 4.722201 3.528037 35 H 6.800797 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244093 9.036025 8.656746 7.381724 6.399163 42 H 11.916326 12.911653 12.736541 11.525835 10.407195 43 H 11.054649 12.213252 12.312930 11.263321 10.000928 44 H 7.088632 8.245720 8.555079 7.776953 6.541106 45 H 5.419275 6.517954 6.812275 6.091289 4.901663 46 H 6.433231 7.420229 7.299544 6.144493 4.914648 47 H 6.774064 7.930419 8.086465 7.124121 5.812669 48 H 7.825988 8.928259 8.927684 7.816098 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600291 6.417958 7.181070 7.194815 33 H 3.148148 3.671630 4.080231 4.070583 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294817 8.306223 9.593912 10.024531 9.210573 37 H 8.335447 9.139983 10.509779 11.159175 10.518735 38 H 10.049573 10.624843 12.009960 12.843243 12.381174 39 H 8.134060 8.165231 9.447504 10.583517 10.567209 40 H 5.881340 6.107118 7.445925 8.457189 8.301719 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051227 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732493 5.438037 5.221050 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462110 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026036 4.972621 0.000000 35 H 2.829465 7.117590 4.766395 3.474561 0.000000 36 H 7.850881 8.751902 8.539382 5.213390 5.205143 37 H 9.141961 8.403489 9.278392 5.631072 6.814887 38 H 11.035669 9.149355 10.906097 7.019990 8.938922 39 H 9.429209 7.385979 9.487638 5.010163 8.078581 40 H 7.113760 6.459415 7.565867 2.740040 5.624281 41 H 3.368894 5.262461 4.235569 3.170676 4.520368 42 H 3.389605 7.960986 4.837558 6.929719 6.060491 43 H 2.135754 7.984215 4.096515 6.552614 4.572662 44 H 2.806491 5.154002 2.676844 3.641807 2.556951 45 H 4.104420 4.599068 3.786386 2.555046 3.024810 46 H 4.246074 7.405855 6.245119 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725284 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763465 4.299950 4.958050 2.472599 0.000000 41 H 8.202799 8.801667 10.082782 7.316152 5.416160 42 H 11.087535 12.242304 13.914784 11.558737 9.475771 43 H 9.723461 11.167142 13.133745 11.532025 9.223412 44 H 6.023860 7.103683 9.055065 8.290330 6.096541 45 H 4.826094 5.525906 7.338652 6.660633 4.587127 46 H 5.803123 6.868276 8.444912 6.372314 4.036977 47 H 5.371098 6.958221 8.858587 7.544105 5.157629 48 H 6.700428 8.105733 9.917367 8.081583 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772391 0.000000 46 H 3.490519 6.393199 6.056327 4.762128 4.404014 47 H 4.891511 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129053 4.541983 4.412032 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595192310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000034 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2453 2209. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000042 0.000000605 0.000000205 2 9 0.000000293 0.000001074 0.000000659 3 9 -0.000000366 0.000000504 -0.000000027 4 8 -0.000000154 0.000000002 -0.000000164 5 7 0.000000682 -0.000000128 0.000000285 6 7 0.000000703 -0.000000541 0.000000412 7 7 0.000000777 -0.000000450 0.000000410 8 7 -0.000000231 -0.000000006 -0.000000054 9 7 -0.000000459 -0.000002038 -0.000001129 10 6 0.000000804 -0.000000783 0.000000326 11 6 0.000000879 0.000000095 0.000000641 12 6 0.000000457 0.000000083 0.000000379 13 6 0.000000128 0.000000322 0.000000209 14 6 -0.000000107 0.000000626 0.000000145 15 6 -0.000000536 0.000000767 -0.000000088 16 6 -0.000000114 0.000000402 -0.000000001 17 6 0.000000006 0.000000158 -0.000000002 18 6 -0.000000172 -0.000000152 -0.000000070 19 6 -0.000000364 -0.000001742 -0.000000926 20 6 -0.000000232 -0.000000507 -0.000000345 21 6 -0.000000076 -0.000000727 -0.000000404 22 6 -0.000000102 -0.000001107 -0.000000570 23 6 -0.000000396 -0.000001281 -0.000000760 24 6 -0.000000495 -0.000001131 -0.000000788 25 6 -0.000000366 -0.000000773 -0.000000516 26 6 0.000000016 0.000000558 0.000000255 27 6 -0.000000089 0.000000405 -0.000000003 28 6 -0.000000152 0.000000614 0.000000114 29 6 -0.000000027 0.000000996 0.000000367 30 6 0.000000161 0.000001123 0.000000495 31 6 0.000000105 0.000000948 0.000000439 32 1 0.000000898 -0.000001027 0.000000244 33 1 0.000000855 0.000000217 0.000000723 34 1 -0.000000190 -0.000000105 -0.000000117 35 1 -0.000000023 0.000000902 0.000000317 36 1 0.000000007 0.000000127 0.000000035 37 1 0.000000045 -0.000000544 -0.000000186 38 1 -0.000000051 -0.000001252 -0.000000538 39 1 -0.000000591 -0.000001298 -0.000000909 40 1 -0.000000489 -0.000000603 -0.000000594 41 1 -0.000000259 0.000000152 -0.000000128 42 1 -0.000000047 0.000001130 0.000000421 43 1 0.000000245 0.000001397 0.000000734 44 1 0.000000568 0.000000448 0.000000550 45 1 0.000000451 0.000000030 0.000000390 46 1 -0.000000685 0.000000543 -0.000000289 47 1 -0.000000693 0.000000977 -0.000000109 48 1 -0.000000571 0.000000991 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000598 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 0.000000032 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 3.59D-11 DEPred=-1.77D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.87137063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-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 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 -0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 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D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.603055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976630 6.695422 2 9 0 -1.994689 10.815157 2.800201 3 9 0 2.387076 9.360045 -0.035988 4 8 0 1.081034 8.426379 4.479690 5 7 0 1.111800 11.204133 5.090490 6 7 0 2.122536 10.931643 5.940626 7 7 0 2.691100 12.623261 4.552740 8 7 0 -0.489727 7.380863 6.490459 9 7 0 3.765536 4.212352 11.970362 10 6 0 3.042675 11.807426 5.578794 11 6 0 1.467793 12.209657 4.271997 12 6 0 -0.110349 10.433934 5.116217 13 6 0 -0.055248 9.193682 4.184282 14 6 0 -1.352903 8.342863 4.379060 15 6 0 -1.366159 7.118963 3.456168 16 6 0 -1.476038 7.894209 5.808496 17 6 0 -2.183964 7.277356 8.050533 18 6 0 -0.864696 7.031785 7.769192 19 6 0 2.980425 4.692418 11.260084 20 6 0 0.122872 6.437169 8.679379 21 6 0 -0.115382 6.360283 10.059254 22 6 0 0.815469 5.786636 10.908686 23 6 0 2.015173 5.282115 10.387267 24 6 0 2.268683 5.360134 9.011574 25 6 0 1.328048 5.933145 8.170865 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185423 9.289386 1.978350 28 6 0 1.299989 9.719851 0.665842 29 6 0 0.336209 10.505670 0.054437 30 6 0 -0.782281 10.869044 0.796883 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000106 11.862392 6.079608 33 1 0 0.813054 12.606183 3.508456 34 1 0 0.897912 7.979763 5.329480 35 1 0 -2.211506 8.977338 4.142492 36 1 0 -2.733959 7.070006 8.957328 37 1 0 -1.029265 6.766965 10.479615 38 1 0 0.623751 5.734126 11.974933 39 1 0 3.197063 4.969492 8.608823 40 1 0 1.518896 5.987245 7.104933 41 1 0 1.958327 8.675354 2.423475 42 1 0 0.459790 10.823368 -0.974723 43 1 0 -1.569053 11.481934 0.371090 44 1 0 -0.941551 11.084405 4.839246 45 1 0 -0.251309 10.109638 6.148737 46 1 0 -0.485286 6.498878 3.638159 47 1 0 -2.260634 6.517197 3.635756 48 1 0 -1.365682 7.427310 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441389 3.879047 5.595334 2.844282 0.000000 6 N 5.931242 5.179515 6.185453 3.081462 1.348543 7 N 7.626792 5.319516 5.638922 4.495716 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375179 9 N 9.342805 12.683417 13.135880 9.004151 10.161690 10 C 7.211649 5.837826 6.159973 4.060486 2.081029 11 C 6.590647 4.012430 5.246342 3.808662 1.344522 12 C 4.083913 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712549 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333865 9.519655 4.973066 5.919755 18 C 2.540638 6.346784 8.770157 4.068364 5.337646 19 C 8.183164 11.567598 12.236832 7.970188 9.162864 20 C 3.979676 7.629914 9.467178 4.744726 6.048310 21 C 4.695248 8.721901 10.824731 6.068913 7.046806 22 C 6.069246 9.946384 11.620030 6.954909 7.955406 23 C 6.759228 10.210638 11.198754 6.757106 7.996388 24 C 6.292591 9.301332 9.893012 5.599138 7.132012 25 C 4.977814 7.982397 8.956430 4.461167 6.108911 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602182 1.352672 4.066159 3.684594 3.674991 32 H 7.998997 6.912943 6.801774 4.784026 3.123134 33 H 6.771953 3.404823 5.057474 4.299520 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225200 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036817 6.843487 37 H 4.419106 8.734604 11.356645 6.573136 7.301732 38 H 6.765909 10.809663 12.669603 7.977218 8.806516 39 H 7.118194 9.739927 9.729635 5.785964 7.456388 40 H 4.922000 7.361028 7.944953 3.610124 5.607105 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364210 2.554670 4.507669 5.765411 5.434785 44 H 4.146798 2.310692 6.149885 3.359350 2.072127 45 H 3.494271 3.840550 6.765633 2.719231 2.043495 46 H 4.204409 4.648735 5.471389 2.622364 5.176811 47 H 3.462212 4.386495 6.569984 3.940044 5.954572 48 H 4.608839 3.468013 4.877591 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430797 0.000000 9 N 9.176384 11.265829 7.627323 0.000000 10 C 1.320824 1.357194 5.736154 9.952880 0.000000 11 C 2.201438 1.321502 5.663100 11.335842 2.085608 12 C 2.431695 3.599831 3.369526 10.035430 3.470162 13 C 3.293629 4.409104 2.965390 10.001754 4.286426 14 C 4.606403 5.891174 2.475586 10.044272 5.723955 15 C 5.734113 6.925397 3.169171 10.357324 6.776802 16 C 4.710966 6.426967 1.304380 8.888125 5.982040 17 C 6.029217 8.036138 2.305425 7.756020 7.344984 18 C 5.241764 7.365721 1.377540 6.858430 6.547682 19 C 8.243818 10.390882 6.482208 1.162479 9.105179 20 C 5.630251 7.867190 2.461140 5.389747 6.854090 21 C 6.547420 8.799030 3.730686 4.829851 7.727821 22 C 7.270566 9.521317 4.875021 3.508336 8.343747 23 C 7.190362 9.401649 5.085704 2.591206 8.170487 24 C 6.363473 8.533032 4.248316 3.508902 7.345108 25 C 5.530837 7.726991 2.867745 4.831009 6.645748 26 C 4.018066 4.363503 4.421553 11.335315 4.647514 27 C 4.390310 4.473173 5.177617 11.501024 4.770022 28 C 5.474337 5.047074 6.526875 12.814196 5.615338 29 C 6.166007 5.501312 7.202011 13.905229 6.287928 30 C 5.907620 5.408153 6.683547 13.778273 6.194960 31 C 4.902424 4.858702 5.358713 12.559587 5.424183 32 H 2.100209 2.150289 6.357004 9.658111 1.081901 33 H 3.230214 2.148926 6.155774 12.279145 3.145715 34 H 3.253736 5.037948 1.905805 8.155855 4.394675 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899150 8.925822 3.349426 7.712845 8.199216 37 H 6.919596 9.124975 4.072019 5.633692 8.124346 38 H 8.103912 10.335524 5.833612 3.490935 9.145861 39 H 6.619752 8.676864 4.888209 3.492330 7.480792 40 H 5.115375 7.205863 2.520776 5.645355 6.206892 41 H 4.181884 4.544963 4.920268 10.692401 4.576213 42 H 7.113262 6.226653 8.275346 14.906666 7.112541 43 H 6.704505 6.077642 7.445160 14.691758 6.963775 44 H 3.259602 3.955543 4.080058 10.965153 4.116279 45 H 2.520742 4.186082 2.760404 9.208927 3.749354 46 H 5.634846 6.959450 2.985554 9.629293 6.662826 47 H 6.634149 7.914831 3.468625 10.540052 7.738670 48 H 6.076896 6.932246 4.175802 11.318453 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206959 4.782685 4.811615 3.912248 4.669270 18 C 6.669425 4.379718 4.263871 3.667461 4.342953 19 C 10.374502 8.959073 8.918726 8.913584 9.256458 20 C 7.386166 5.359538 5.275983 4.929739 5.473937 21 C 8.379377 6.405332 6.522812 6.142206 6.763194 22 C 9.258853 7.483797 7.588395 7.339765 7.878745 23 C 9.256727 7.670923 7.619976 7.537286 7.927645 24 C 8.367853 6.824737 6.587829 6.593387 6.867903 25 C 7.390217 5.626452 5.332679 5.231829 5.558173 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724048 3.582629 2.532698 3.619725 3.661319 28 C 4.385390 4.722796 3.806959 4.766751 4.653910 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420315 4.634201 31 C 3.660611 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585506 4.860578 5.904345 34 H 4.397162 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125457 5.740512 5.870901 4.948538 5.668866 37 H 8.625121 6.561791 6.816810 6.309118 7.040327 38 H 10.098521 8.346801 8.551247 8.271032 8.857024 39 H 8.615011 7.279930 6.928049 7.069138 7.210622 40 H 6.837144 5.136387 4.614041 4.607228 4.787255 41 H 4.018576 3.823988 2.724626 3.859936 3.813269 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996908 5.073693 4.697673 5.095519 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068711 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715883 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281015 6.755767 27 C 4.868256 7.229969 6.544739 10.512123 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897763 9.538755 30 C 5.869174 8.214644 7.958922 12.719561 9.088155 31 C 4.527891 6.852968 6.606898 11.479948 7.760431 32 H 6.768171 7.946686 7.060860 8.904246 7.157150 33 H 5.721261 7.616363 7.214058 11.287733 8.079081 34 H 2.423307 4.170787 3.155574 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737566 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674488 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746493 6.893092 42 H 7.638027 10.050815 9.622183 13.915195 10.609144 43 H 6.515045 8.776699 8.662094 13.614899 9.866101 44 H 3.376755 5.133184 5.001422 9.872515 6.121799 45 H 2.554183 3.920944 3.532038 8.118882 4.475622 46 H 2.763856 4.791720 4.182509 8.565524 5.078146 47 H 2.689340 4.480400 4.393034 9.430212 5.579036 48 H 3.434342 5.703699 5.399227 10.233802 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029961 9.070145 9.021931 7.912598 6.702601 27 C 8.693259 9.599845 9.351823 8.128881 7.044994 28 C 10.076019 10.982750 10.710326 9.465555 8.406266 29 C 10.839028 11.845408 11.699223 10.509105 9.368465 30 C 10.323043 11.429446 11.446178 10.350730 9.120976 31 C 8.969694 10.100007 10.178245 9.135221 7.873595 32 H 7.940279 8.389083 8.111469 7.339864 6.831488 33 H 9.098694 10.063282 10.119541 9.214575 8.156760 34 H 5.101005 5.995344 5.840102 4.722212 3.528050 35 H 6.800794 8.069978 8.397423 7.540837 6.166307 36 H 2.928292 4.248914 5.272147 5.287063 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244086 9.036019 8.656749 7.381738 6.399177 42 H 11.916317 12.911645 12.736543 11.525846 10.407206 43 H 11.054637 12.213243 12.312930 11.263331 10.000938 44 H 7.088609 8.245701 8.555076 7.776966 6.541120 45 H 5.419251 6.517935 6.812273 6.091304 4.901680 46 H 6.433235 7.420231 7.299540 6.144483 4.914638 47 H 6.774073 7.930426 8.086462 7.124109 5.812657 48 H 7.825990 8.928259 8.927681 7.816091 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600279 6.417941 7.181053 7.194800 33 H 3.148162 3.671652 4.080254 4.070600 3.593797 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024530 9.210571 37 H 8.335427 9.139965 10.509762 11.159157 10.518715 38 H 10.049560 10.624831 12.009947 12.843229 12.381160 39 H 8.134079 8.165252 9.447525 10.583537 10.567227 40 H 5.881363 6.107142 7.445948 8.457210 8.301739 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732498 5.438041 5.221053 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462099 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026043 4.972634 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850878 8.751906 8.539366 5.213389 5.205144 37 H 9.141940 8.403452 9.278344 5.631056 6.814879 38 H 11.035655 9.149332 10.906065 7.019979 8.938917 39 H 9.429226 7.386059 9.487691 5.010181 8.078586 40 H 7.113780 6.459493 7.565924 2.740070 5.624287 41 H 3.368894 5.262450 4.235594 3.170677 4.520368 42 H 3.389605 7.960967 4.837573 6.929719 6.060490 43 H 2.135754 7.984201 4.096515 6.552614 4.572660 44 H 2.806492 5.154002 2.676836 3.641806 2.556948 45 H 4.104422 4.599071 3.786382 2.555045 3.024813 46 H 4.246077 7.405855 6.245133 2.639474 3.062180 47 H 4.424374 8.587222 6.821987 3.870945 2.512267 48 H 3.062525 7.870425 5.725294 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305465 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763456 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801651 10.082771 7.316174 5.416187 42 H 11.087534 12.242285 13.914771 11.558757 9.475791 43 H 9.723457 11.167121 13.133730 11.532042 9.223431 44 H 6.023847 7.103643 9.055036 8.290355 6.096571 45 H 4.826085 5.525865 7.338623 6.660659 4.587162 46 H 5.803127 6.868283 8.444917 6.372300 4.036958 47 H 5.371105 6.958237 8.858598 7.544087 5.157605 48 H 6.700432 8.105737 9.917369 8.081574 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393204 6.056330 4.762125 4.404013 47 H 4.891513 6.870249 5.982051 4.903850 4.822664 48 H 3.550619 5.129056 4.541986 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593401217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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 3.44D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1280 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000007 0.000000599 0.000000223 2 9 0.000000338 0.000001064 0.000000628 3 9 -0.000000299 0.000000470 -0.000000063 4 8 -0.000000106 -0.000000011 -0.000000048 5 7 0.000000623 -0.000000117 0.000000493 6 7 0.000000595 -0.000000489 0.000000146 7 7 0.000001045 -0.000000368 0.000000518 8 7 -0.000000173 0.000000045 -0.000000187 9 7 -0.000000394 -0.000002072 -0.000001070 10 6 0.000000851 -0.000000713 0.000000408 11 6 0.000000747 -0.000000220 0.000000532 12 6 0.000000445 0.000000232 0.000000398 13 6 -0.000000003 0.000000349 0.000000130 14 6 -0.000000185 0.000000623 0.000000128 15 6 -0.000000548 0.000000804 -0.000000092 16 6 -0.000000114 0.000000372 0.000000119 17 6 -0.000000119 0.000000158 0.000000041 18 6 -0.000000122 -0.000000081 -0.000000251 19 6 -0.000000652 -0.000001559 -0.000001185 20 6 -0.000000206 -0.000000543 -0.000000383 21 6 -0.000000093 -0.000000750 -0.000000242 22 6 -0.000000037 -0.000001192 -0.000000575 23 6 -0.000000223 -0.000001377 -0.000000683 24 6 -0.000000431 -0.000001136 -0.000000578 25 6 -0.000000328 -0.000000747 -0.000000591 26 6 0.000000018 0.000000558 0.000000215 27 6 -0.000000196 0.000000430 0.000000103 28 6 -0.000000170 0.000000633 0.000000133 29 6 -0.000000034 0.000000976 0.000000351 30 6 0.000000110 0.000001132 0.000000568 31 6 0.000000182 0.000000895 0.000000493 32 1 0.000000906 -0.000001023 0.000000251 33 1 0.000000829 0.000000245 0.000000673 34 1 -0.000000112 -0.000000133 -0.000000173 35 1 -0.000000010 0.000000858 0.000000339 36 1 -0.000000051 0.000000135 0.000000044 37 1 0.000000023 -0.000000594 -0.000000192 38 1 -0.000000099 -0.000001266 -0.000000569 39 1 -0.000000602 -0.000001246 -0.000000940 40 1 -0.000000467 -0.000000566 -0.000000579 41 1 -0.000000255 0.000000139 -0.000000134 42 1 -0.000000051 0.000001142 0.000000394 43 1 0.000000249 0.000001406 0.000000715 44 1 0.000000587 0.000000425 0.000000619 45 1 0.000000474 0.000000020 0.000000307 46 1 -0.000000688 0.000000534 -0.000000288 47 1 -0.000000675 0.000000984 -0.000000114 48 1 -0.000000574 0.000000975 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000598 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 0.000000049 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 1.36D-12 DEPred=-7.60D-12 R=-1.79D-01 Trust test=-1.79D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-5.07085388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.221711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976627 6.695425 2 9 0 -1.994688 10.815168 2.800202 3 9 0 2.387061 9.360024 -0.035996 4 8 0 1.081029 8.426382 4.479690 5 7 0 1.111812 11.204129 5.090488 6 7 0 2.122535 10.931641 5.940639 7 7 0 2.691134 12.623229 4.552731 8 7 0 -0.489729 7.380874 6.490464 9 7 0 3.765545 4.212369 11.970362 10 6 0 3.042689 11.807408 5.578802 11 6 0 1.467825 12.209634 4.271981 12 6 0 -0.110345 10.433941 5.116214 13 6 0 -0.055251 9.193687 4.184282 14 6 0 -1.352909 8.342873 4.379065 15 6 0 -1.366173 7.118973 3.456173 16 6 0 -1.476042 7.894217 5.808501 17 6 0 -2.183969 7.277350 8.050534 18 6 0 -0.864698 7.031787 7.769195 19 6 0 2.980432 4.692431 11.260084 20 6 0 0.122870 6.437171 8.679381 21 6 0 -0.115409 6.360226 10.059248 22 6 0 0.815444 5.786583 10.908679 23 6 0 2.015178 5.282124 10.387268 24 6 0 2.268714 5.360201 9.011583 25 6 0 1.328075 5.933207 8.170875 26 6 0 0.069018 9.646631 2.734898 27 6 0 1.185414 9.289377 1.978346 28 6 0 1.299978 9.719838 0.665837 29 6 0 0.336200 10.505661 0.054433 30 6 0 -0.782285 10.869042 0.796881 31 6 0 -0.894953 10.438601 2.108465 32 1 0 4.000115 11.862371 6.079625 33 1 0 0.813098 12.606155 3.508426 34 1 0 0.897907 7.979768 5.329481 35 1 0 -2.211510 8.977351 4.142501 36 1 0 -2.733965 7.069996 8.957327 37 1 0 -1.029317 6.766857 10.479605 38 1 0 0.623704 5.734027 11.974920 39 1 0 3.197116 4.969608 8.608837 40 1 0 1.518944 5.987351 7.104948 41 1 0 1.958316 8.675343 2.423471 42 1 0 0.459780 10.823355 -0.974729 43 1 0 -1.569055 11.481936 0.371088 44 1 0 -0.941542 11.084418 4.839241 45 1 0 -0.251308 10.109649 6.148735 46 1 0 -0.485301 6.498886 3.638160 47 1 0 -2.260649 6.517210 3.635765 48 1 0 -1.365700 7.427320 2.407834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916360 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634438 4.241110 4.792580 0.000000 5 N 5.441402 3.879052 5.595339 2.844275 0.000000 6 N 5.931246 5.179521 6.185476 3.081466 1.348543 7 N 7.626806 5.319528 5.638916 4.495698 2.190271 8 N 2.553702 5.260922 7.401866 2.757459 4.375173 9 N 9.342806 12.683417 13.135875 9.004149 10.161677 10 C 7.211655 5.837835 6.159991 4.060480 2.081029 11 C 6.590666 4.012439 5.246326 3.808642 1.344522 12 C 4.083927 3.009982 5.825427 2.419676 1.444825 13 C 4.031224 2.882064 4.878862 1.402553 2.495019 14 C 2.845499 3.002820 5.874924 2.437448 3.842884 15 C 3.712540 3.806203 5.595026 2.957313 5.049742 16 C 1.734622 4.225021 7.157534 2.930452 4.262399 17 C 1.713046 6.333874 9.519653 4.973068 5.919766 18 C 2.540639 6.346789 8.770155 4.068365 5.337649 19 C 8.183165 11.567598 12.236827 7.970186 9.162852 20 C 3.979676 7.629918 9.467176 4.744727 6.048309 21 C 4.695247 8.721923 10.824745 6.068932 7.046846 22 C 6.069245 9.946402 11.620042 6.954925 7.955438 23 C 6.759230 10.210640 11.198750 6.757105 7.996380 24 C 6.292594 9.301317 9.892991 5.599117 7.131963 25 C 4.977817 7.982382 8.956409 4.461143 6.108860 26 C 5.260882 2.372472 3.623992 2.357430 3.010320 27 C 6.418401 3.621675 2.346598 2.648089 3.654739 28 C 7.588177 4.075548 1.343050 4.033167 4.670767 29 C 7.835392 3.614981 2.350891 4.945814 5.143081 30 C 6.922494 2.342247 3.607710 4.796000 4.704780 31 C 5.602188 1.352672 4.066159 3.684594 3.674996 32 H 7.998999 6.912953 6.801802 4.784024 3.123135 33 H 6.771979 3.404832 5.057435 4.299494 2.134907 34 H 4.096823 4.775338 5.736813 0.977314 3.240274 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244517 10.599481 6.036820 6.843500 37 H 4.419103 8.734643 11.356673 6.573170 7.301808 38 H 6.765906 10.809691 12.669624 7.977242 8.806570 39 H 7.118198 9.739899 9.729598 5.785928 7.456308 40 H 4.922006 7.360996 7.944912 3.610072 5.607011 41 H 6.555292 4.510767 2.588742 2.249367 3.771513 42 H 8.869090 4.502731 2.595567 5.990168 6.112036 43 H 7.364216 2.554670 4.507669 5.765411 5.434792 44 H 4.146820 2.310691 6.149884 3.359350 2.072129 45 H 3.494285 3.840547 6.765635 2.719232 2.043495 46 H 4.204401 4.648732 5.471380 2.622366 5.176808 47 H 3.462198 4.386495 6.569979 3.940045 5.954571 48 H 4.608830 3.468009 4.877588 3.358153 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442317 6.430784 0.000000 9 N 9.176364 11.265797 7.627323 0.000000 10 C 1.320824 1.357194 5.736140 9.952848 0.000000 11 C 2.201438 1.321502 5.663091 11.335821 2.085608 12 C 2.431694 3.599831 3.369527 10.035429 3.470162 13 C 3.293634 4.409098 2.965390 10.001753 4.286427 14 C 4.606403 5.891171 2.475586 10.044273 5.723954 15 C 5.734117 6.925389 3.169174 10.357330 6.776802 16 C 4.710962 6.426964 1.304381 8.888125 5.982035 17 C 6.029219 8.036148 2.305425 7.756022 7.344987 18 C 5.241760 7.365719 1.377540 6.858431 6.547675 19 C 8.243799 10.390854 6.482208 1.162479 9.105149 20 C 5.630242 7.867181 2.461140 5.389748 6.854077 21 C 6.547455 8.799070 3.730692 4.829850 7.727857 22 C 7.270594 9.521346 4.875025 3.508335 8.343773 23 C 7.190346 9.401626 5.085705 2.591205 8.170463 24 C 6.363412 8.532958 4.248313 3.508902 7.345032 25 C 5.530774 7.726920 2.867740 4.831009 6.645674 26 C 4.018079 4.363502 4.421553 11.335313 4.647523 27 C 4.390329 4.473166 5.177614 11.501020 4.770035 28 C 5.474359 5.047072 6.526873 12.814192 5.615355 29 C 6.166026 5.501317 7.202010 13.905225 6.287947 30 C 5.907635 5.408163 6.683547 13.778271 6.194976 31 C 4.902436 4.858709 5.358713 12.559586 5.424195 32 H 2.100209 2.150289 6.356988 9.658071 1.081901 33 H 3.230214 2.148926 6.155767 12.279126 3.145715 34 H 3.253733 5.037929 1.905804 8.155853 4.394664 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899153 8.925837 3.349426 7.712849 8.199222 37 H 6.919669 9.125059 4.072029 5.633690 8.124424 38 H 8.103964 10.335583 5.833618 3.490935 9.145916 39 H 6.619656 8.676747 4.888203 3.492330 7.480674 40 H 5.115265 7.205742 2.520767 5.645354 6.206769 41 H 4.181904 4.544950 4.920265 10.692396 4.576222 42 H 7.113283 6.226660 8.275345 14.906663 7.112562 43 H 6.704518 6.077656 7.445161 14.691757 6.963792 44 H 3.259599 3.955548 4.080063 10.965154 4.116279 45 H 2.520736 4.186082 2.760405 9.208928 3.749350 46 H 5.634851 6.959437 2.985559 9.629301 6.662823 47 H 6.634150 7.914825 3.468628 10.540058 7.738668 48 H 6.076904 6.932240 4.175806 11.318460 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379850 1.552341 0.000000 14 C 4.787467 2.541637 1.563886 0.000000 15 C 5.883189 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965567 2.518999 1.503243 2.479218 17 C 7.206974 4.782699 4.811620 3.912248 4.669263 18 C 6.669428 4.379727 4.263874 3.667462 4.342952 19 C 10.374483 8.959073 8.918725 8.913585 9.256463 20 C 7.386163 5.359544 5.275985 4.929740 5.473939 21 C 8.379419 6.405370 6.522833 6.142213 6.763188 22 C 9.258885 7.483828 7.588412 7.339771 7.878742 23 C 9.256712 7.670924 7.619977 7.537287 7.927650 24 C 8.367794 6.824709 6.587812 6.593383 6.867915 25 C 7.390158 5.626421 5.332658 5.231824 5.558186 26 C 3.299738 2.514497 1.523586 2.534747 2.994840 27 C 3.724032 3.582630 2.532698 3.619724 3.661314 28 C 4.385377 4.722797 3.806959 4.766750 4.653906 29 C 4.687410 5.081947 4.350881 5.121834 5.093090 30 C 4.351610 4.392888 3.848361 4.420315 4.634197 31 C 3.660611 3.108405 2.562015 3.123687 3.613626 32 H 3.130601 4.456956 5.211544 6.628245 7.627541 33 H 1.081162 2.855914 3.585491 4.860573 5.904331 34 H 4.397144 2.661770 1.921872 2.470083 3.062077 35 H 4.899176 2.735812 2.167487 1.093491 2.153882 36 H 8.125477 5.740527 5.870906 4.948537 5.668858 37 H 8.625203 6.561858 6.816847 6.309131 7.040317 38 H 10.098579 8.346848 8.551273 8.271039 8.857016 39 H 8.614914 7.279880 6.928017 7.069131 7.210640 40 H 6.837040 5.136323 4.613998 4.607219 4.787278 41 H 4.018555 3.823990 2.724626 3.859934 3.813265 42 H 5.519591 6.129949 5.434746 6.172660 6.057181 43 H 4.996915 5.073692 4.697673 5.095519 5.347369 44 H 2.718996 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732535 4.175758 46 H 6.068696 4.220178 2.783011 2.168403 1.092503 47 H 6.834470 4.707050 3.511151 2.170146 1.092913 48 H 5.862971 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430719 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735073 6.607122 5.695957 0.000000 20 C 3.594643 2.534336 1.468775 4.227269 0.000000 21 C 4.719460 3.025722 2.501354 3.715882 1.402402 22 C 5.975354 4.403165 3.772238 2.451087 2.423365 23 C 6.322718 5.203277 4.267238 1.428727 2.798543 24 C 5.541134 4.942212 3.762446 2.451167 2.423812 25 C 4.158058 3.762400 2.485252 3.716587 1.401812 26 C 3.860725 6.240627 5.749207 10.281013 6.755769 27 C 4.868254 7.229969 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846384 8.739472 29 C 6.573672 8.983923 8.545614 12.897760 9.538755 30 C 5.869175 8.214649 7.958925 12.719560 9.088157 31 C 4.527893 6.852973 6.606902 11.479947 7.760434 32 H 6.768164 7.946684 7.060849 8.904209 7.157132 33 H 5.721264 7.616385 7.214065 11.287717 8.079081 34 H 2.423306 4.170789 3.155575 7.093345 3.768570 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215238 6.603775 2.939257 37 H 4.825943 2.737556 2.728299 4.581537 2.162646 38 H 6.862950 5.066131 4.646251 2.673963 3.406732 39 H 6.183334 5.881619 4.632053 2.674489 3.407301 40 H 3.779796 4.033583 2.685856 4.591069 2.151789 41 H 4.885018 7.125780 6.264779 9.746489 6.893090 42 H 7.638027 10.050817 9.622184 13.915192 10.609144 43 H 6.515047 8.776705 8.662097 13.614898 9.866103 44 H 3.376764 5.133205 5.001435 9.872517 6.121809 45 H 2.554186 3.920960 3.532049 8.118884 4.475631 46 H 2.763856 4.791714 4.182508 8.565531 5.078149 47 H 2.689338 4.480388 4.393030 9.430217 5.579035 48 H 3.434342 5.703693 5.399226 10.233808 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789240 2.410066 1.385614 0.000000 26 C 8.029980 9.070161 9.021931 7.912580 6.702581 27 C 8.693276 9.599859 9.351821 8.128861 7.044973 28 C 10.076035 10.982763 10.710324 9.465535 8.406245 29 C 10.839046 11.845423 11.699222 10.509087 9.368446 30 C 10.323062 11.429462 11.446178 10.350713 9.120958 31 C 8.969714 10.100024 10.178246 9.135204 7.873578 32 H 7.940310 8.389106 8.111437 7.339778 6.831406 33 H 9.098738 10.063316 10.119530 9.214521 8.156707 34 H 5.101022 5.995358 5.840102 4.722194 3.528027 35 H 6.800801 8.069983 8.397423 7.540832 6.166302 36 H 2.928283 4.248910 5.272152 5.287073 4.290800 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873831 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244101 9.036031 8.656745 7.381716 6.399154 42 H 11.916334 12.911660 12.736541 11.525828 10.407187 43 H 11.054657 12.213260 12.312931 11.263315 10.000922 44 H 7.088650 8.245735 8.555081 7.776943 6.541095 45 H 5.419295 6.517970 6.812277 6.091278 4.901649 46 H 6.433228 7.420227 7.299546 6.144500 4.914655 47 H 6.774057 7.930413 8.086466 7.124130 5.812678 48 H 7.825987 8.928258 8.927686 7.816102 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395681 1.385001 32 H 5.616959 5.600297 6.417966 7.181078 7.194821 33 H 3.148140 3.671618 4.080219 4.070575 3.593785 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294819 8.306224 9.593913 10.024532 9.210575 37 H 8.335462 9.139997 10.509793 11.159190 10.518750 38 H 10.049585 10.624854 12.009970 12.843254 12.381186 39 H 8.134046 8.165217 9.447490 10.583504 10.567196 40 H 5.881323 6.107100 7.445909 8.457173 8.301704 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486553 5.711445 6.135349 5.431478 46 H 3.321363 3.651453 4.732489 5.438034 5.221047 47 H 4.004021 4.723060 5.635190 5.956283 5.402154 48 H 2.662842 3.187460 3.923778 4.232156 3.844606 31 32 33 34 35 31 C 0.000000 32 H 6.462114 0.000000 33 H 3.094450 4.161893 0.000000 34 H 4.431156 5.026033 4.972614 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850883 8.751906 8.539393 5.213392 5.205143 37 H 9.141977 8.403527 9.278429 5.631086 6.814893 38 H 11.035681 9.149385 10.906124 7.020000 8.938926 39 H 9.429196 7.385926 9.487602 5.010150 8.078577 40 H 7.113744 6.459362 7.565828 2.740018 5.624277 41 H 3.368894 5.262467 4.235556 3.170676 4.520368 42 H 3.389605 7.960995 4.837549 6.929719 6.060491 43 H 2.135754 7.984221 4.096513 6.552614 4.572663 44 H 2.806490 5.154002 2.676848 3.641807 2.556952 45 H 4.104420 4.599066 3.786388 2.555047 3.024808 46 H 4.246072 7.405855 6.245111 2.639479 3.062180 47 H 4.424372 8.587221 6.821978 3.870947 2.512267 48 H 3.062521 7.870432 5.725277 3.736996 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305439 0.000000 38 H 4.707932 2.456661 0.000000 39 H 6.301650 4.959094 4.305496 0.000000 40 H 4.763472 4.299951 4.958049 2.472598 0.000000 41 H 8.202799 8.801680 10.082793 7.316137 5.416141 42 H 11.087535 12.242318 13.914795 11.558724 9.475755 43 H 9.723463 11.167158 13.133757 11.532013 9.223398 44 H 6.023869 7.103714 9.055087 8.290310 6.096517 45 H 4.826102 5.525938 7.338675 6.660612 4.587099 46 H 5.803120 6.868271 8.444908 6.372325 4.036990 47 H 5.371092 6.958208 8.858577 7.544118 5.157646 48 H 6.700425 8.105730 9.917364 8.081589 5.697155 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562594 7.194356 6.082831 1.772391 0.000000 46 H 3.490516 6.393196 6.056325 4.762128 4.404015 47 H 4.891509 6.870245 5.982049 4.903855 4.822663 48 H 3.550618 5.129050 4.541981 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595354625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000033 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1330 708. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000056 0.000000602 0.000000224 2 9 0.000000269 0.000001079 0.000000670 3 9 -0.000000365 0.000000509 -0.000000032 4 8 -0.000000144 -0.000000008 -0.000000178 5 7 0.000000621 -0.000000193 0.000000279 6 7 0.000000745 -0.000000543 0.000000431 7 7 0.000000811 -0.000000508 0.000000500 8 7 -0.000000274 0.000000038 -0.000000150 9 7 -0.000000506 -0.000002010 -0.000001171 10 6 0.000000806 -0.000000715 0.000000247 11 6 0.000000916 0.000000163 0.000000649 12 6 0.000000434 0.000000074 0.000000391 13 6 0.000000108 0.000000322 0.000000192 14 6 -0.000000103 0.000000644 0.000000156 15 6 -0.000000536 0.000000752 -0.000000086 16 6 0.000000003 0.000000357 0.000000010 17 6 -0.000000049 0.000000168 0.000000008 18 6 -0.000000196 -0.000000160 -0.000000044 19 6 -0.000000201 -0.000001844 -0.000000779 20 6 -0.000000208 -0.000000525 -0.000000284 21 6 -0.000000114 -0.000000702 -0.000000437 22 6 -0.000000195 -0.000001061 -0.000000561 23 6 -0.000000414 -0.000001275 -0.000000752 24 6 -0.000000492 -0.000001120 -0.000000903 25 6 -0.000000384 -0.000000760 -0.000000563 26 6 0.000000010 0.000000573 0.000000244 27 6 -0.000000103 0.000000414 0.000000006 28 6 -0.000000153 0.000000606 0.000000136 29 6 -0.000000031 0.000001002 0.000000362 30 6 0.000000171 0.000001121 0.000000479 31 6 0.000000157 0.000000917 0.000000453 32 1 0.000000874 -0.000001033 0.000000238 33 1 0.000000825 0.000000220 0.000000702 34 1 -0.000000196 -0.000000098 -0.000000111 35 1 -0.000000025 0.000000902 0.000000315 36 1 0.000000027 0.000000128 0.000000034 37 1 0.000000068 -0.000000540 -0.000000191 38 1 -0.000000043 -0.000001246 -0.000000508 39 1 -0.000000569 -0.000001324 -0.000000915 40 1 -0.000000500 -0.000000614 -0.000000584 41 1 -0.000000257 0.000000157 -0.000000131 42 1 -0.000000046 0.000001131 0.000000420 43 1 0.000000237 0.000001400 0.000000736 44 1 0.000000577 0.000000452 0.000000534 45 1 0.000000456 0.000000031 0.000000397 46 1 -0.000000691 0.000000546 -0.000000291 47 1 -0.000000692 0.000000979 -0.000000110 48 1 -0.000000570 0.000000991 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000599 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 0.000000047 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= -2.59D-11 DEPred=-2.22D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-4.73121189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971150D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 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3.14147 D30 0.92757 0.00000 0.00000 0.00001 0.00001 0.92757 D31 3.04372 0.00000 0.00000 0.00001 0.00001 3.04372 D32 -1.12588 0.00000 0.00000 0.00001 0.00001 -1.12588 D33 3.05589 0.00000 0.00000 0.00001 0.00001 3.05590 D34 -1.11114 0.00000 0.00000 0.00001 0.00001 -1.11114 D35 1.00244 0.00000 0.00000 0.00000 0.00000 1.00245 D36 -1.13896 0.00000 0.00000 0.00001 0.00001 -1.13896 D37 0.97719 -0.00000 0.00000 0.00000 0.00000 0.97719 D38 3.09077 -0.00000 0.00000 0.00000 0.00000 3.09078 D39 -1.05430 -0.00000 0.00000 0.00000 0.00000 -1.05430 D40 1.07400 0.00000 0.00000 0.00000 0.00000 1.07400 D41 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D42 3.11853 0.00000 0.00000 0.00000 0.00000 3.11854 D43 -1.03635 0.00000 0.00000 0.00000 0.00000 -1.03634 D44 1.02803 -0.00000 0.00000 0.00000 0.00000 1.02803 D45 1.01235 0.00000 0.00000 0.00000 0.00000 1.01235 D46 3.14065 0.00000 0.00000 0.00000 0.00000 3.14066 D47 -1.07815 0.00000 0.00000 0.00000 0.00000 -1.07815 D48 -0.01188 -0.00000 0.00000 -0.00000 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D67 0.30251 -0.00000 0.00000 -0.00001 -0.00001 0.30250 D68 -2.86644 0.00000 0.00000 -0.00001 -0.00001 -2.86645 D69 -0.01275 0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D71 3.10470 0.00000 0.00000 -0.00000 -0.00000 3.10470 D72 -0.02205 -0.00000 0.00000 -0.00000 -0.00000 -0.02205 D73 2.87564 -0.00000 0.00000 -0.00004 -0.00004 2.87560 D74 -0.26702 -0.00000 0.00000 -0.00004 -0.00004 -0.26707 D75 -0.28155 -0.00000 0.00000 -0.00004 -0.00004 -0.28160 D76 2.85897 -0.00000 0.00000 -0.00004 -0.00004 2.85892 D77 3.13078 0.00000 0.00000 -0.00000 -0.00000 3.13078 D78 -0.02904 -0.00000 0.00000 -0.00000 -0.00000 -0.02905 D79 -0.00975 0.00000 0.00000 -0.00000 -0.00000 -0.00975 D80 3.11361 -0.00000 0.00000 -0.00000 -0.00000 3.11361 D81 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D82 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D83 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D84 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11741 0.00000 0.00000 0.00000 0.00000 -3.11741 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13301 0.00000 0.00000 -0.00000 -0.00000 -3.13301 D99 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.039112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976631 6.695423 2 9 0 -1.994689 10.815157 2.800201 3 9 0 2.387075 9.360044 -0.035989 4 8 0 1.081034 8.426379 4.479690 5 7 0 1.111801 11.204133 5.090489 6 7 0 2.122537 10.931643 5.940625 7 7 0 2.691101 12.623261 4.552739 8 7 0 -0.489727 7.380864 6.490459 9 7 0 3.765535 4.212350 11.970362 10 6 0 3.042676 11.807427 5.578792 11 6 0 1.467793 12.209658 4.271997 12 6 0 -0.110349 10.433934 5.116217 13 6 0 -0.055247 9.193683 4.184282 14 6 0 -1.352903 8.342864 4.379060 15 6 0 -1.366160 7.118963 3.456169 16 6 0 -1.476038 7.894209 5.808496 17 6 0 -2.183964 7.277357 8.050534 18 6 0 -0.864696 7.031786 7.769193 19 6 0 2.980424 4.692416 11.260084 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115383 6.360279 10.059254 22 6 0 0.815467 5.786632 10.908686 23 6 0 2.015173 5.282114 10.387268 24 6 0 2.268685 5.360137 9.011575 25 6 0 1.328049 5.933148 8.170866 26 6 0 0.069023 9.646631 2.734899 27 6 0 1.185423 9.289385 1.978350 28 6 0 1.299989 9.719850 0.665842 29 6 0 0.336209 10.505669 0.054437 30 6 0 -0.782281 10.869043 0.796882 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000107 11.862392 6.079606 33 1 0 0.813053 12.606184 3.508456 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977338 4.142492 36 1 0 -2.733959 7.070007 8.957329 37 1 0 -1.029268 6.766959 10.479615 38 1 0 0.623748 5.734119 11.974933 39 1 0 3.197065 4.969498 8.608824 40 1 0 1.518898 5.987251 7.104934 41 1 0 1.958328 8.675354 2.423475 42 1 0 0.459789 10.823367 -0.974723 43 1 0 -1.569053 11.481933 0.371089 44 1 0 -0.941551 11.084405 4.839245 45 1 0 -0.251309 10.109639 6.148737 46 1 0 -0.485286 6.498879 3.638159 47 1 0 -2.260635 6.517198 3.635757 48 1 0 -1.365683 7.427310 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441389 3.879047 5.595334 2.844282 0.000000 6 N 5.931243 5.179516 6.185452 3.081462 1.348543 7 N 7.626792 5.319516 5.638922 4.495717 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375180 9 N 9.342804 12.683418 13.135880 9.004152 10.161692 10 C 7.211649 5.837826 6.159972 4.060486 2.081029 11 C 6.590647 4.012430 5.246343 3.808663 1.344522 12 C 4.083913 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712548 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333866 9.519655 4.973066 5.919756 18 C 2.540638 6.346784 8.770158 4.068364 5.337647 19 C 8.183164 11.567598 12.236833 7.970189 9.162866 20 C 3.979676 7.629914 9.467179 4.744726 6.048311 21 C 4.695248 8.721903 10.824732 6.068915 7.046810 22 C 6.069246 9.946385 11.620032 6.954911 7.955410 23 C 6.759228 10.210639 11.198754 6.757107 7.996390 24 C 6.292591 9.301331 9.893011 5.599137 7.132011 25 C 4.977814 7.982396 8.956429 4.461166 6.108909 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602182 1.352672 4.066159 3.684594 3.674991 32 H 7.998997 6.912943 6.801773 4.784026 3.123134 33 H 6.771953 3.404823 5.057475 4.299521 2.134907 34 H 4.096821 4.775337 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225200 3.355306 4.111166 36 H 2.447719 7.244508 10.599483 6.036818 6.843488 37 H 4.419105 8.734607 11.356647 6.573139 7.301738 38 H 6.765908 10.809665 12.669605 7.977220 8.806521 39 H 7.118194 9.739925 9.729633 5.785963 7.456385 40 H 4.922000 7.361026 7.944951 3.610122 5.607101 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364209 2.554670 4.507669 5.765411 5.434785 44 H 4.146798 2.310692 6.149885 3.359350 2.072127 45 H 3.494272 3.840550 6.765633 2.719231 2.043495 46 H 4.204409 4.648734 5.471389 2.622364 5.176811 47 H 3.462212 4.386494 6.569985 3.940044 5.954572 48 H 4.608838 3.468012 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442328 6.430798 0.000000 9 N 9.176386 11.265832 7.627323 0.000000 10 C 1.320824 1.357194 5.736154 9.952883 0.000000 11 C 2.201438 1.321502 5.663101 11.335844 2.085608 12 C 2.431695 3.599831 3.369527 10.035431 3.470162 13 C 3.293629 4.409104 2.965391 10.001754 4.286426 14 C 4.606403 5.891174 2.475586 10.044272 5.723955 15 C 5.734113 6.925397 3.169171 10.357324 6.776802 16 C 4.710966 6.426967 1.304380 8.888125 5.982041 17 C 6.029218 8.036139 2.305425 7.756020 7.344985 18 C 5.241766 7.365722 1.377540 6.858430 6.547683 19 C 8.243820 10.390885 6.482208 1.162479 9.105181 20 C 5.630252 7.867192 2.461140 5.389747 6.854092 21 C 6.547424 8.799035 3.730687 4.829850 7.727826 22 C 7.270571 9.521322 4.875021 3.508335 8.343752 23 C 7.190364 9.401651 5.085704 2.591206 8.170490 24 C 6.363472 8.533031 4.248316 3.508902 7.345107 25 C 5.530836 7.726990 2.867744 4.831009 6.645747 26 C 4.018066 4.363503 4.421554 11.335315 4.647513 27 C 4.390310 4.473173 5.177617 11.501024 4.770022 28 C 5.474337 5.047074 6.526876 12.814196 5.615337 29 C 6.166006 5.501312 7.202011 13.905229 6.287928 30 C 5.907620 5.408153 6.683547 13.778273 6.194959 31 C 4.902424 4.858702 5.358713 12.559588 5.424182 32 H 2.100209 2.150289 6.357004 9.658114 1.081901 33 H 3.230214 2.148926 6.155774 12.279147 3.145715 34 H 3.253736 5.037948 1.905806 8.155855 4.394675 35 H 5.082963 6.123447 3.320573 10.941008 6.138305 36 H 6.899151 8.925823 3.349426 7.712845 8.199218 37 H 6.919603 9.124982 4.072020 5.633692 8.124353 38 H 8.103918 10.335530 5.833613 3.490935 9.145868 39 H 6.619749 8.676861 4.888209 3.492330 7.480789 40 H 5.115370 7.205858 2.520776 5.645355 6.206888 41 H 4.181884 4.544963 4.920268 10.692401 4.576212 42 H 7.113262 6.226653 8.275347 14.906667 7.112541 43 H 6.704505 6.077642 7.445160 14.691759 6.963775 44 H 3.259602 3.955543 4.080058 10.965154 4.116279 45 H 2.520743 4.186082 2.760404 9.208928 3.749354 46 H 5.634846 6.959451 2.985554 9.629293 6.662827 47 H 6.634149 7.914831 3.468625 10.540051 7.738670 48 H 6.076896 6.932246 4.175802 11.318453 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883199 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206959 4.782685 4.811616 3.912248 4.669270 18 C 6.669426 4.379719 4.263871 3.667461 4.342953 19 C 10.374504 8.959074 8.918726 8.913584 9.256458 20 C 7.386167 5.359539 5.275984 4.929740 5.473937 21 C 8.379381 6.405335 6.522814 6.142207 6.763193 22 C 9.258857 7.483799 7.588396 7.339766 7.878745 23 C 9.256728 7.670924 7.619977 7.537286 7.927645 24 C 8.367853 6.824737 6.587829 6.593386 6.867903 25 C 7.390216 5.626451 5.332678 5.231828 5.558173 26 C 3.299747 2.514497 1.523586 2.534748 2.994843 27 C 3.724049 3.582629 2.532698 3.619725 3.661319 28 C 4.385391 4.722796 3.806959 4.766751 4.653910 29 C 4.687416 5.081946 4.350881 5.121835 5.093095 30 C 4.351609 4.392888 3.848361 4.420315 4.634201 31 C 3.660611 3.108406 2.562015 3.123686 3.613628 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585506 4.860578 5.904345 34 H 4.397162 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125458 5.740512 5.870901 4.948538 5.668865 37 H 8.625127 6.561796 6.816812 6.309119 7.040327 38 H 10.098526 8.346804 8.551249 8.271032 8.857023 39 H 8.615008 7.279928 6.928048 7.069137 7.210622 40 H 6.837140 5.136383 4.614038 4.607227 4.787256 41 H 4.018577 3.823988 2.724626 3.859937 3.813270 42 H 5.519596 6.129948 5.434746 6.172661 6.057186 43 H 4.996909 5.073693 4.697673 5.095518 5.347372 44 H 2.718989 1.091202 2.188457 2.810165 4.221128 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068712 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707049 3.511151 2.170146 1.092913 48 H 5.862981 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025726 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749205 10.281015 6.755768 27 C 4.868256 7.229969 6.544739 10.512124 7.359889 28 C 6.122596 8.522756 7.897414 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897764 9.538755 30 C 5.869174 8.214644 7.958923 12.719562 9.088156 31 C 4.527891 6.852968 6.606899 11.479949 7.760432 32 H 6.768171 7.946688 7.060862 8.904250 7.157152 33 H 5.721261 7.616363 7.214059 11.287735 8.079082 34 H 2.423307 4.170787 3.155574 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489531 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674488 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050815 9.622184 13.915195 10.609145 43 H 6.515045 8.776699 8.662094 13.614899 9.866101 44 H 3.376755 5.133184 5.001422 9.872516 6.121800 45 H 2.554184 3.920945 3.532039 8.118883 4.475623 46 H 2.763856 4.791720 4.182509 8.565523 5.078146 47 H 2.689340 4.480399 4.393033 9.430212 5.579036 48 H 3.434342 5.703699 5.399226 10.233802 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029962 9.070147 9.021932 7.912597 6.702600 27 C 8.693261 9.599847 9.351824 8.128881 7.044994 28 C 10.076020 10.982751 10.710327 9.465554 8.406265 29 C 10.839030 11.845410 11.699224 10.509105 9.368464 30 C 10.323044 11.429448 11.446179 10.350729 9.120975 31 C 8.969695 10.100009 10.178246 9.135220 7.873595 32 H 7.940284 8.389089 8.111472 7.339863 6.831486 33 H 9.098697 10.063285 10.119543 9.214574 8.156758 34 H 5.101006 5.995345 5.840103 4.722212 3.528049 35 H 6.800794 8.069978 8.397423 7.540836 6.166307 36 H 2.928291 4.248914 5.272147 5.287063 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036020 8.656749 7.381737 6.399176 42 H 11.916318 12.911647 12.736543 11.525846 10.407205 43 H 11.054639 12.213244 12.312931 11.263330 10.000937 44 H 7.088612 8.245703 8.555077 7.776965 6.541119 45 H 5.419255 6.517938 6.812274 6.091303 4.901679 46 H 6.433234 7.420230 7.299539 6.144484 4.914638 47 H 6.774072 7.930425 8.086462 7.124110 5.812657 48 H 7.825989 8.928259 8.927681 7.816091 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616946 5.600278 6.417941 7.181052 7.194800 33 H 3.148162 3.671653 4.080255 4.070601 3.593798 34 H 3.193329 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294816 8.306224 9.593913 10.024530 9.210571 37 H 8.335429 9.139968 10.509764 11.159159 10.518717 38 H 10.049562 10.624833 12.009949 12.843231 12.381162 39 H 8.134077 8.165251 9.447523 10.583536 10.567225 40 H 5.881361 6.107140 7.445946 8.457208 8.301737 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321368 3.651461 4.732498 5.438041 5.221053 47 H 4.004023 4.723064 5.635194 5.956286 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462099 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026043 4.972635 0.000000 35 H 2.829463 7.117589 4.766391 3.474561 0.000000 36 H 7.850878 8.751908 8.539366 5.213390 5.205144 37 H 9.141942 8.403460 9.278349 5.631058 6.814880 38 H 11.035657 9.149339 10.906069 7.019980 8.938918 39 H 9.429225 7.386055 9.487689 5.010180 8.078585 40 H 7.113778 6.459488 7.565920 2.740067 5.624286 41 H 3.368894 5.262449 4.235595 3.170677 4.520368 42 H 3.389605 7.960966 4.837574 6.929719 6.060490 43 H 2.135754 7.984200 4.096516 6.552614 4.572660 44 H 2.806492 5.154002 2.676835 3.641806 2.556948 45 H 4.104422 4.599071 3.786382 2.555045 3.024813 46 H 4.246077 7.405855 6.245133 2.639474 3.062180 47 H 4.424374 8.587222 6.821987 3.870945 2.512267 48 H 3.062524 7.870425 5.725295 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305464 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301638 4.959095 4.305496 0.000000 40 H 4.763457 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801653 10.082773 7.316173 5.416185 42 H 11.087534 12.242288 13.914773 11.558756 9.475789 43 H 9.723457 11.167123 13.133732 11.532041 9.223429 44 H 6.023847 7.103648 9.055040 8.290353 6.096567 45 H 4.826086 5.525870 7.338627 6.660657 4.587159 46 H 5.803127 6.868282 8.444916 6.372301 4.036960 47 H 5.371105 6.958236 8.858596 7.544088 5.157606 48 H 6.700432 8.105736 9.917368 8.081574 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562592 7.194356 6.082833 1.772392 0.000000 46 H 3.490523 6.393204 6.056330 4.762125 4.404013 47 H 4.891514 6.870249 5.982051 4.903850 4.822664 48 H 3.550620 5.129055 4.541986 4.412030 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592837155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000030 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.11D-15 for 1280 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1280 221. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000018 0.000000592 0.000000248 2 9 0.000000337 0.000001062 0.000000629 3 9 -0.000000293 0.000000465 -0.000000058 4 8 -0.000000065 -0.000000020 -0.000000029 5 7 0.000000562 -0.000000140 0.000000540 6 7 0.000000614 -0.000000541 0.000000136 7 7 0.000001100 -0.000000427 0.000000648 8 7 -0.000000084 0.000000012 -0.000000166 9 7 -0.000000420 -0.000002054 -0.000001094 10 6 0.000000868 -0.000000577 0.000000307 11 6 0.000000776 -0.000000211 0.000000463 12 6 0.000000427 0.000000269 0.000000394 13 6 -0.000000043 0.000000316 0.000000131 14 6 -0.000000194 0.000000612 0.000000107 15 6 -0.000000561 0.000000825 -0.000000087 16 6 -0.000000201 0.000000409 0.000000105 17 6 -0.000000116 0.000000163 0.000000013 18 6 -0.000000152 -0.000000077 -0.000000203 19 6 -0.000000484 -0.000001660 -0.000001033 20 6 -0.000000197 -0.000000553 -0.000000396 21 6 -0.000000113 -0.000000725 -0.000000282 22 6 -0.000000160 -0.000001139 -0.000000524 23 6 -0.000000268 -0.000001352 -0.000000753 24 6 -0.000000398 -0.000001138 -0.000000684 25 6 -0.000000392 -0.000000715 -0.000000606 26 6 0.000000003 0.000000565 0.000000232 27 6 -0.000000162 0.000000419 0.000000081 28 6 -0.000000190 0.000000663 0.000000109 29 6 -0.000000030 0.000000963 0.000000373 30 6 0.000000124 0.000001128 0.000000563 31 6 0.000000157 0.000000920 0.000000466 32 1 0.000000888 -0.000001042 0.000000253 33 1 0.000000805 0.000000252 0.000000667 34 1 -0.000000112 -0.000000140 -0.000000176 35 1 -0.000000008 0.000000858 0.000000342 36 1 -0.000000047 0.000000143 0.000000019 37 1 0.000000050 -0.000000594 -0.000000185 38 1 -0.000000080 -0.000001258 -0.000000540 39 1 -0.000000586 -0.000001276 -0.000000938 40 1 -0.000000460 -0.000000587 -0.000000569 41 1 -0.000000251 0.000000129 -0.000000126 42 1 -0.000000054 0.000001143 0.000000401 43 1 0.000000253 0.000001402 0.000000717 44 1 0.000000581 0.000000420 0.000000630 45 1 0.000000474 0.000000007 0.000000312 46 1 -0.000000674 0.000000526 -0.000000284 47 1 -0.000000667 0.000000990 -0.000000113 48 1 -0.000000573 0.000000976 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000034 Search for a local minimum. Step number 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= -9.09D-13 DEPred=-2.04D-11 R= 4.46D-02 Trust test= 4.46D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.06916694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 -0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D5 1.27973 0.00000 0.00000 0.00000 0.00000 1.27973 D6 -0.82494 -0.00000 0.00000 0.00000 0.00000 -0.82494 D7 -2.92424 0.00000 0.00000 0.00000 0.00000 -2.92424 D8 0.00244 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11118 0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D12 -3.10851 -0.00000 0.00000 0.00000 0.00000 -3.10851 D13 0.04391 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56072 0.00000 0.00000 -0.00001 -0.00001 -1.56073 D15 2.57690 -0.00000 0.00000 -0.00001 -0.00001 2.57689 D16 0.53678 -0.00000 0.00000 -0.00001 -0.00001 0.53677 D17 1.54088 -0.00000 0.00000 -0.00001 -0.00001 1.54087 D18 -0.60469 -0.00000 0.00000 -0.00001 -0.00001 -0.60470 D19 -2.64481 -0.00000 0.00000 -0.00001 -0.00001 -2.64482 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13490 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 0.00255 0.00000 0.00000 0.00000 0.00000 0.00255 D25 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D26 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01364 0.00000 0.00000 -0.00000 -0.00000 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0.00666 D84 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00619 0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11741 0.00000 0.00000 -0.00000 -0.00000 -3.11741 D88 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D91 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D92 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D93 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00355 -0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13301 -0.00000 0.00000 0.00000 0.00000 -3.13301 D99 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12675 -0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000021 0.000004 NO Predicted change in Energy=-8.314811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976627 6.695424 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387067 9.360032 -0.035993 4 8 0 1.081030 8.426380 4.479690 5 7 0 1.111808 11.204129 5.090489 6 7 0 2.122535 10.931640 5.940635 7 7 0 2.691123 12.623239 4.552735 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765543 4.212365 11.970361 10 6 0 3.042684 11.807413 5.578800 11 6 0 1.467814 12.209641 4.271988 12 6 0 -0.110347 10.433938 5.116215 13 6 0 -0.055250 9.193685 4.184282 14 6 0 -1.352907 8.342870 4.379063 15 6 0 -1.366169 7.118970 3.456171 16 6 0 -1.476041 7.894214 5.808499 17 6 0 -2.183968 7.277351 8.050533 18 6 0 -0.864698 7.031786 7.769194 19 6 0 2.980431 4.692428 11.260084 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115399 6.360247 10.059250 22 6 0 0.815453 5.786603 10.908682 23 6 0 2.015177 5.282122 10.387268 24 6 0 2.268704 5.360178 9.011579 25 6 0 1.328065 5.933186 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289380 1.978348 28 6 0 1.299982 9.719843 0.665839 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782283 10.869043 0.796881 31 6 0 -0.894952 10.438599 2.108466 32 1 0 4.000111 11.862376 6.079621 33 1 0 0.813084 12.606164 3.508437 34 1 0 0.897908 7.979766 5.329481 35 1 0 -2.211510 8.977346 4.142498 36 1 0 -2.733963 7.069999 8.957327 37 1 0 -1.029298 6.766896 10.479609 38 1 0 0.623722 5.734063 11.974925 39 1 0 3.197097 4.969568 8.608831 40 1 0 1.518927 5.987314 7.104942 41 1 0 1.958320 8.675347 2.423473 42 1 0 0.459784 10.823360 -0.974726 43 1 0 -1.569054 11.481935 0.371088 44 1 0 -0.941545 11.084414 4.839243 45 1 0 -0.251310 10.109644 6.148735 46 1 0 -0.485297 6.498883 3.638159 47 1 0 -2.260645 6.517206 3.635761 48 1 0 -1.365695 7.427317 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441398 3.879051 5.595337 2.844277 0.000000 6 N 5.931244 5.179520 6.185468 3.081465 1.348543 7 N 7.626802 5.319525 5.638917 4.495704 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342805 12.683417 13.135875 9.004149 10.161679 10 C 7.211653 5.837833 6.159984 4.060482 2.081029 11 C 6.590659 4.012437 5.246331 3.808649 1.344522 12 C 4.083922 3.009983 5.825427 2.419677 1.444825 13 C 4.031223 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712543 3.806203 5.595029 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919762 18 C 2.540639 6.346787 8.770156 4.068364 5.337647 19 C 8.183165 11.567598 12.236827 7.970186 9.162854 20 C 3.979676 7.629917 9.467176 4.744726 6.048308 21 C 4.695247 8.721915 10.824739 6.068925 7.046831 22 C 6.069245 9.946395 11.620037 6.954919 7.955425 23 C 6.759229 10.210639 11.198750 6.757105 7.996381 24 C 6.292593 9.301322 9.892997 5.599124 7.131978 25 C 4.977816 7.982387 8.956415 4.461151 6.108876 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143079 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674994 32 H 7.998998 6.912950 6.801792 4.784024 3.123134 33 H 6.771970 3.404830 5.057448 4.299503 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240276 35 H 2.843564 2.286120 6.225201 3.355306 4.111166 36 H 2.447718 7.244514 10.599481 6.036819 6.843495 37 H 4.419104 8.734629 11.356662 6.573158 7.301780 38 H 6.765907 10.809681 12.669616 7.977233 8.806549 39 H 7.118197 9.739908 9.729610 5.785940 7.456334 40 H 4.922004 7.361007 7.944926 3.610090 5.607043 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364214 2.554670 4.507669 5.765411 5.434790 44 H 4.146813 2.310692 6.149884 3.359350 2.072128 45 H 3.494280 3.840548 6.765634 2.719232 2.043495 46 H 4.204404 4.648733 5.471383 2.622365 5.176809 47 H 3.462203 4.386494 6.569981 3.940045 5.954571 48 H 4.608833 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430788 0.000000 9 N 9.176368 11.265804 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952855 0.000000 11 C 2.201438 1.321502 5.663094 11.335825 2.085608 12 C 2.431695 3.599831 3.369527 10.035428 3.470162 13 C 3.293633 4.409100 2.965390 10.001752 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734116 6.925392 3.169174 10.357329 6.776802 16 C 4.710963 6.426965 1.304380 8.888125 5.982037 17 C 6.029217 8.036144 2.305425 7.756022 7.344985 18 C 5.241760 7.365719 1.377540 6.858431 6.547676 19 C 8.243803 10.390860 6.482208 1.162479 9.105156 20 C 5.630243 7.867182 2.461140 5.389747 6.854080 21 C 6.547441 8.799054 3.730690 4.829850 7.727842 22 C 7.270582 9.521333 4.875024 3.508335 8.343761 23 C 7.190349 9.401631 5.085705 2.591206 8.170468 24 C 6.363431 8.532981 4.248314 3.508902 7.345056 25 C 5.530794 7.726943 2.867741 4.831009 6.645698 26 C 4.018075 4.363503 4.421553 11.335313 4.647520 27 C 4.390323 4.473168 5.177615 11.501020 4.770030 28 C 5.474351 5.047072 6.526874 12.814192 5.615349 29 C 6.166019 5.501316 7.202010 13.905225 6.287941 30 C 5.907630 5.408160 6.683547 13.778271 6.194971 31 C 4.902432 4.858707 5.358713 12.559586 5.424191 32 H 2.100209 2.150289 6.356992 9.658080 1.081901 33 H 3.230214 2.148926 6.155769 12.279130 3.145715 34 H 3.253734 5.037935 1.905804 8.155853 4.394667 35 H 5.082963 6.123450 3.320573 10.941008 6.138305 36 H 6.899151 8.925831 3.349426 7.712848 8.199219 37 H 6.919641 9.125027 4.072026 5.633691 8.124394 38 H 8.103943 10.335559 5.833616 3.490935 9.145893 39 H 6.619687 8.676785 4.888205 3.492330 7.480712 40 H 5.115302 7.205783 2.520770 5.645355 6.206811 41 H 4.181897 4.544954 4.920265 10.692397 4.576218 42 H 7.113276 6.226658 8.275345 14.906663 7.112555 43 H 6.704514 6.077652 7.445160 14.691757 6.963787 44 H 3.259600 3.955547 4.080061 10.965153 4.116279 45 H 2.520738 4.186082 2.760404 9.208927 3.749352 46 H 5.634849 6.959442 2.985557 9.629299 6.662824 47 H 6.634150 7.914827 3.468628 10.540057 7.738668 48 H 6.076902 6.932242 4.175805 11.318458 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206969 4.782694 4.811619 3.912248 4.669266 18 C 6.669426 4.379724 4.263872 3.667462 4.342953 19 C 10.374487 8.959072 8.918725 8.913584 9.256462 20 C 7.386163 5.359542 5.275984 4.929740 5.473939 21 C 8.379403 6.405356 6.522825 6.142210 6.763190 22 C 9.258872 7.483816 7.588405 7.339769 7.878743 23 C 9.256715 7.670923 7.619976 7.537287 7.927649 24 C 8.367813 6.824719 6.587817 6.593384 6.867912 25 C 7.390177 5.626431 5.332665 5.231826 5.558182 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619725 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653908 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420316 4.634198 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860575 5.904336 34 H 4.397150 2.661771 1.921872 2.470083 3.062076 35 H 4.899175 2.735812 2.167488 1.093491 2.153882 36 H 8.125470 5.740522 5.870904 4.948537 5.668861 37 H 8.625173 6.561834 6.816834 6.309126 7.040321 38 H 10.098556 8.346830 8.551263 8.271037 8.857020 39 H 8.614946 7.279897 6.928028 7.069133 7.210634 40 H 6.837075 5.136345 4.614012 4.607222 4.787270 41 H 4.018562 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996913 5.073692 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732536 4.175758 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236863 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240626 5.749206 10.281013 6.755768 27 C 4.868255 7.229969 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897413 11.846384 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538755 30 C 5.869175 8.214647 7.958924 12.719559 9.088156 31 C 4.527892 6.852971 6.606901 11.479947 7.760433 32 H 6.768166 7.946683 7.060852 8.904218 7.157136 33 H 5.721263 7.616377 7.214062 11.287721 8.079080 34 H 2.423306 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264779 9.746489 6.893090 42 H 7.638027 10.050816 9.622184 13.915192 10.609144 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376761 5.133198 5.001431 9.872516 6.121806 45 H 2.554185 3.920955 3.532045 8.118883 4.475627 46 H 2.763856 4.791716 4.182509 8.565529 5.078148 47 H 2.689339 4.480392 4.393032 9.430217 5.579037 48 H 3.434342 5.703695 5.399226 10.233806 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070155 9.021930 7.912586 6.702587 27 C 8.693269 9.599854 9.351821 8.128867 7.044980 28 C 10.076029 10.982757 10.710324 9.465541 8.406251 29 C 10.839039 11.845417 11.699222 10.509092 9.368452 30 C 10.323055 11.429456 11.446178 10.350718 9.120964 31 C 8.969707 10.100018 10.178245 9.135209 7.873584 32 H 7.940296 8.389094 8.111444 7.339804 6.831432 33 H 9.098721 10.063302 10.119532 9.214538 8.156724 34 H 5.101015 5.995352 5.840101 4.722200 3.528035 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928286 4.248912 5.272150 5.287070 4.290797 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244095 9.036026 8.656745 7.381723 6.399161 42 H 11.916327 12.911654 12.736541 11.525834 10.407193 43 H 11.054650 12.213254 12.312930 11.263320 10.000927 44 H 7.088635 8.245722 8.555079 7.776950 6.541103 45 H 5.419279 6.517957 6.812275 6.091286 4.901660 46 H 6.433231 7.420229 7.299544 6.144495 4.914649 47 H 6.774063 7.930419 8.086466 7.124123 5.812671 48 H 7.825988 8.928259 8.927685 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616955 5.600291 6.417957 7.181069 7.194814 33 H 3.148147 3.671629 4.080231 4.070583 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294818 8.306224 9.593913 10.024531 9.210574 37 H 8.335449 9.139985 10.509782 11.159178 10.518738 38 H 10.049575 10.624845 12.009961 12.843244 12.381176 39 H 8.134057 8.165228 9.447501 10.583515 10.567206 40 H 5.881336 6.107114 7.445922 8.457185 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723062 5.635191 5.956284 5.402155 48 H 2.662842 3.187461 3.923779 4.232158 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462109 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026036 4.972621 0.000000 35 H 2.829465 7.117589 4.766395 3.474561 0.000000 36 H 7.850881 8.751905 8.539384 5.213391 5.205143 37 H 9.141964 8.403498 9.278398 5.631075 6.814888 38 H 11.035671 9.149362 10.906101 7.019992 8.938922 39 H 9.429206 7.385969 9.487631 5.010160 8.078580 40 H 7.113757 6.459405 7.565861 2.740036 5.624280 41 H 3.368894 5.262460 4.235568 3.170676 4.520368 42 H 3.389605 7.960985 4.837557 6.929719 6.060491 43 H 2.135754 7.984215 4.096514 6.552614 4.572663 44 H 2.806491 5.154002 2.676844 3.641807 2.556950 45 H 4.104420 4.599068 3.786386 2.555046 3.024810 46 H 4.246074 7.405855 6.245118 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870947 2.512267 48 H 3.062522 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202800 8.801669 10.082784 7.316149 5.416156 42 H 11.087535 12.242306 13.914786 11.558734 9.475767 43 H 9.723461 11.167145 13.133747 11.532022 9.223409 44 H 6.023862 7.103689 9.055069 8.290326 6.096535 45 H 4.826096 5.525912 7.338656 6.660628 4.587121 46 H 5.803122 6.868276 8.444912 6.372317 4.036980 47 H 5.371097 6.958219 8.858585 7.544108 5.157632 48 H 6.700428 8.105733 9.917366 8.081584 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082832 1.772392 0.000000 46 H 3.490519 6.393198 6.056326 4.762127 4.404014 47 H 4.891511 6.870247 5.982050 4.903853 4.822663 48 H 3.550619 5.129052 4.541982 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595101563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3639 725. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000065 0.000000625 0.000000197 2 9 0.000000306 0.000001066 0.000000648 3 9 -0.000000335 0.000000497 -0.000000049 4 8 -0.000000163 -0.000000002 -0.000000113 5 7 0.000000756 -0.000000116 0.000000368 6 7 0.000000606 -0.000000543 0.000000282 7 7 0.000000880 -0.000000387 0.000000442 8 7 -0.000000278 0.000000019 -0.000000066 9 7 -0.000000502 -0.000002014 -0.000001167 10 6 0.000000824 -0.000000788 0.000000362 11 6 0.000000722 -0.000000027 0.000000620 12 6 0.000000485 0.000000156 0.000000393 13 6 0.000000092 0.000000332 0.000000156 14 6 -0.000000124 0.000000620 0.000000142 15 6 -0.000000545 0.000000771 -0.000000093 16 6 -0.000000043 0.000000367 0.000000042 17 6 0.000000004 0.000000155 0.000000027 18 6 -0.000000104 -0.000000160 -0.000000141 19 6 -0.000000113 -0.000001890 -0.000000699 20 6 -0.000000216 -0.000000520 -0.000000327 21 6 -0.000000095 -0.000000693 -0.000000474 22 6 -0.000000296 -0.000001019 -0.000000503 23 6 -0.000000448 -0.000001253 -0.000000822 24 6 -0.000000467 -0.000001117 -0.000000984 25 6 -0.000000458 -0.000000730 -0.000000548 26 6 0.000000029 0.000000564 0.000000212 27 6 -0.000000158 0.000000428 0.000000059 28 6 -0.000000150 0.000000604 0.000000146 29 6 -0.000000028 0.000000998 0.000000340 30 6 0.000000127 0.000001131 0.000000528 31 6 0.000000172 0.000000898 0.000000486 32 1 0.000000917 -0.000001024 0.000000254 33 1 0.000000858 0.000000234 0.000000721 34 1 -0.000000176 -0.000000095 -0.000000151 35 1 -0.000000017 0.000000888 0.000000323 36 1 -0.000000013 0.000000129 0.000000049 37 1 0.000000071 -0.000000548 -0.000000180 38 1 -0.000000032 -0.000001250 -0.000000497 39 1 -0.000000562 -0.000001336 -0.000000909 40 1 -0.000000485 -0.000000627 -0.000000560 41 1 -0.000000265 0.000000159 -0.000000138 42 1 -0.000000046 0.000001138 0.000000403 43 1 0.000000239 0.000001403 0.000000723 44 1 0.000000588 0.000000427 0.000000567 45 1 0.000000456 0.000000031 0.000000359 46 1 -0.000000691 0.000000543 -0.000000292 47 1 -0.000000687 0.000000975 -0.000000113 48 1 -0.000000571 0.000000981 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000050 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= 3.46D-11 DEPred=-8.31D-12 R=-4.16D+00 Trust test=-4.16D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-5.16289853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 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3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.211740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976631 6.695422 2 9 0 -1.994690 10.815153 2.800200 3 9 0 2.387082 9.360053 -0.035985 4 8 0 1.081035 8.426379 4.479690 5 7 0 1.111796 11.204134 5.090491 6 7 0 2.122535 10.931643 5.940623 7 7 0 2.691090 12.623271 4.552745 8 7 0 -0.489726 7.380859 6.490457 9 7 0 3.765533 4.212347 11.970361 10 6 0 3.042670 11.807431 5.578793 11 6 0 1.467782 12.209664 4.272004 12 6 0 -0.110351 10.433931 5.116218 13 6 0 -0.055247 9.193681 4.184281 14 6 0 -1.352901 8.342860 4.379058 15 6 0 -1.366155 7.118959 3.456166 16 6 0 -1.476037 7.894205 5.808494 17 6 0 -2.183962 7.277358 8.050533 18 6 0 -0.864695 7.031785 7.769191 19 6 0 2.980423 4.692413 11.260084 20 6 0 0.122872 6.437168 8.679379 21 6 0 -0.115372 6.360303 10.059256 22 6 0 0.815478 5.786655 10.908689 23 6 0 2.015172 5.282112 10.387267 24 6 0 2.268673 5.360111 9.011570 25 6 0 1.328038 5.933123 8.170862 26 6 0 0.069024 9.646631 2.734899 27 6 0 1.185426 9.289389 1.978351 28 6 0 1.299993 9.719855 0.665844 29 6 0 0.336212 10.505673 0.054439 30 6 0 -0.782280 10.869043 0.796883 31 6 0 -0.894949 10.438596 2.108466 32 1 0 4.000102 11.862397 6.079605 33 1 0 0.813040 12.606193 3.508466 34 1 0 0.897913 7.979762 5.329479 35 1 0 -2.211505 8.977333 4.142489 36 1 0 -2.733956 7.070010 8.957329 37 1 0 -1.029247 6.767003 10.479619 38 1 0 0.623768 5.734161 11.974938 39 1 0 3.197044 4.969452 8.608817 40 1 0 1.518879 5.987208 7.104927 41 1 0 1.958332 8.675359 2.423477 42 1 0 0.459794 10.823372 -0.974721 43 1 0 -1.569053 11.481932 0.371089 44 1 0 -0.941555 11.084400 4.839247 45 1 0 -0.251311 10.109634 6.148737 46 1 0 -0.485281 6.498876 3.638158 47 1 0 -2.260629 6.517193 3.635752 48 1 0 -1.365676 7.427307 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916347 0.000000 3 F 8.710051 5.418596 0.000000 4 O 4.634435 4.241110 4.792581 0.000000 5 N 5.441384 3.879046 5.595333 2.844283 0.000000 6 N 5.931239 5.179514 6.185445 3.081460 1.348543 7 N 7.626786 5.319515 5.638924 4.495722 2.190271 8 N 2.553702 5.260921 7.401870 2.757460 4.375181 9 N 9.342804 12.683418 13.135881 9.004152 10.161694 10 C 7.211645 5.837824 6.159967 4.060487 2.081029 11 C 6.590640 4.012428 5.246348 3.808668 1.344522 12 C 4.083907 3.009984 5.825426 2.419677 1.444825 13 C 4.031217 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874927 2.437447 3.842884 15 C 3.712552 3.806205 5.595034 2.957310 5.049743 16 C 1.734623 4.225017 7.157537 2.930452 4.262398 17 C 1.713046 6.333863 9.519656 4.973065 5.919750 18 C 2.540638 6.346782 8.770158 4.068363 5.337644 19 C 8.183164 11.567598 12.236833 7.970189 9.162867 20 C 3.979676 7.629913 9.467179 4.744726 6.048309 21 C 4.695248 8.721894 10.824725 6.068906 7.046791 22 C 6.069246 9.946377 11.620026 6.954904 7.955394 23 C 6.759227 10.210638 11.198755 6.757107 7.996390 24 C 6.292589 9.301337 9.893019 5.599145 7.132028 25 C 4.977813 7.982403 8.956437 4.461175 6.108928 26 C 5.260877 2.372472 3.623992 2.357430 3.010316 27 C 6.418400 3.621675 2.346598 2.648090 3.654735 28 C 7.588176 4.075548 1.343050 4.033168 4.670760 29 C 7.835389 3.614981 2.350891 4.945814 5.143073 30 C 6.922488 2.342247 3.607710 4.796000 4.704772 31 C 5.602180 1.352672 4.066159 3.684594 3.674990 32 H 7.998994 6.912941 6.801765 4.784026 3.123134 33 H 6.771944 3.404822 5.057486 4.299528 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240283 35 H 2.843563 2.286117 6.225201 3.355306 4.111166 36 H 2.447720 7.244505 10.599483 6.036816 6.843481 37 H 4.419106 8.734591 11.356634 6.573124 7.301705 38 H 6.765909 10.809654 12.669595 7.977209 8.806496 39 H 7.118193 9.739936 9.729647 5.785977 7.456415 40 H 4.921998 7.361039 7.944966 3.610143 5.607137 41 H 6.555294 4.510767 2.588742 2.249367 3.771510 42 H 8.869088 4.502731 2.595567 5.990168 6.112028 43 H 7.364207 2.554670 4.507669 5.765411 5.434784 44 H 4.146790 2.310692 6.149885 3.359350 2.072127 45 H 3.494265 3.840551 6.765632 2.719230 2.043496 46 H 4.204412 4.648735 5.471392 2.622363 5.176812 47 H 3.462218 4.386494 6.569987 3.940043 5.954572 48 H 4.608842 3.468013 4.877594 3.358148 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442329 6.430800 0.000000 9 N 9.176389 11.265838 7.627323 0.000000 10 C 1.320824 1.357194 5.736157 9.952888 0.000000 11 C 2.201438 1.321502 5.663103 11.335848 2.085608 12 C 2.431695 3.599830 3.369526 10.035431 3.470162 13 C 3.293627 4.409106 2.965391 10.001754 4.286426 14 C 4.606402 5.891175 2.475585 10.044272 5.723956 15 C 5.734111 6.925400 3.169170 10.357323 6.776802 16 C 4.710966 6.426967 1.304380 8.888125 5.982041 17 C 6.029215 8.036133 2.305425 7.756020 7.344981 18 C 5.241764 7.365721 1.377540 6.858430 6.547682 19 C 8.243823 10.390890 6.482208 1.162478 9.105186 20 C 5.630252 7.867192 2.461140 5.389747 6.854092 21 C 6.547405 8.799014 3.730684 4.829851 7.727806 22 C 7.270555 9.521305 4.875020 3.508336 8.343735 23 C 7.190366 9.401655 5.085704 2.591206 8.170493 24 C 6.363492 8.533056 4.248318 3.508903 7.345132 25 C 5.530858 7.727014 2.867746 4.831009 6.645772 26 C 4.018062 4.363505 4.421553 11.335316 4.647511 27 C 4.390304 4.473175 5.177617 11.501025 4.770018 28 C 5.474330 5.047075 6.526876 12.814197 5.615333 29 C 6.166001 5.501312 7.202011 13.905230 6.287923 30 C 5.907616 5.408152 6.683547 13.778274 6.194956 31 C 4.902421 4.858701 5.358713 12.559588 5.424180 32 H 2.100209 2.150289 6.357007 9.658121 1.081901 33 H 3.230214 2.148926 6.155776 12.279150 3.145715 34 H 3.253736 5.037953 1.905806 8.155855 4.394678 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899147 8.925816 3.349426 7.712844 8.199212 37 H 6.919569 9.124944 4.072016 5.633693 8.124316 38 H 8.103892 10.335501 5.833611 3.490935 9.145838 39 H 6.619784 8.676903 4.888211 3.492330 7.480831 40 H 5.115412 7.205903 2.520780 5.645356 6.206934 41 H 4.181877 4.544967 4.920269 10.692402 4.576209 42 H 7.113256 6.226652 8.275347 14.906667 7.112536 43 H 6.704502 6.077640 7.445160 14.691759 6.963771 44 H 3.259603 3.955542 4.080057 10.965154 4.116279 45 H 2.520744 4.186081 2.760404 9.208927 3.749355 46 H 5.634844 6.959455 2.985552 9.629291 6.662827 47 H 6.634148 7.914833 3.468624 10.540050 7.738670 48 H 6.076894 6.932248 4.175801 11.318451 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379862 1.552341 0.000000 14 C 4.787473 2.541636 1.563887 0.000000 15 C 5.883202 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965561 2.518997 1.503243 2.479218 17 C 7.206952 4.782679 4.811614 3.912248 4.669273 18 C 6.669423 4.379715 4.263869 3.667461 4.342954 19 C 10.374507 8.959074 8.918726 8.913584 9.256457 20 C 7.386166 5.359536 5.275982 4.929739 5.473937 21 C 8.379361 6.405319 6.522805 6.142204 6.763196 22 C 9.258841 7.483786 7.588389 7.339764 7.878746 23 C 9.256730 7.670922 7.619976 7.537285 7.927644 24 C 8.367873 6.824748 6.587836 6.593388 6.867899 25 C 7.390236 5.626463 5.332686 5.231830 5.558169 26 C 3.299750 2.514497 1.523586 2.534748 2.994844 27 C 3.724054 3.582628 2.532698 3.619726 3.661320 28 C 4.385395 4.722796 3.806958 4.766752 4.653912 29 C 4.687418 5.081946 4.350881 5.121835 5.093097 30 C 4.351610 4.392888 3.848361 4.420315 4.634202 31 C 3.660612 3.108406 2.562015 3.123686 3.613629 32 H 3.130601 4.456956 5.211540 6.628246 7.627539 33 H 1.081162 2.855912 3.585511 4.860580 5.904351 34 H 4.397167 2.661771 1.921872 2.470082 3.062072 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125450 5.740506 5.870899 4.948538 5.668869 37 H 8.625091 6.561768 6.816797 6.309114 7.040331 38 H 10.098499 8.346784 8.551238 8.271029 8.857027 39 H 8.615043 7.279948 6.928061 7.069141 7.210616 40 H 6.837180 5.136410 4.614056 4.607231 4.787247 41 H 4.018582 3.823988 2.724626 3.859937 3.813271 42 H 5.519598 6.129948 5.434746 6.172662 6.057188 43 H 4.996908 5.073693 4.697673 5.095518 5.347373 44 H 2.718987 1.091202 2.188457 2.810165 4.221128 45 H 3.299626 1.091391 2.176350 2.732537 4.175758 46 H 6.068716 4.220177 2.783012 2.168403 1.092503 47 H 6.834479 4.707049 3.511151 2.170146 1.092913 48 H 5.862984 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719455 3.025727 2.501354 3.715883 1.402402 22 C 5.975349 4.403168 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428728 2.798542 24 C 5.541136 4.942205 3.762445 2.451167 2.423812 25 C 4.158061 3.762392 2.485251 3.716588 1.401812 26 C 3.860724 6.240622 5.749204 10.281015 6.755767 27 C 4.868256 7.229968 6.544738 10.512124 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983920 8.545612 12.897764 9.538755 30 C 5.869174 8.214643 7.958921 12.719562 9.088155 31 C 4.527890 6.852966 6.606897 11.479949 7.760430 32 H 6.768172 7.946684 7.060862 8.904256 7.157153 33 H 5.721261 7.616355 7.214055 11.287738 8.079080 34 H 2.423307 4.170786 3.155573 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215236 6.603769 2.939254 37 H 4.825932 2.737569 2.728297 4.581539 2.162645 38 H 6.862944 5.066138 4.646251 2.673963 3.406732 39 H 6.183339 5.881611 4.632052 2.674489 3.407301 40 H 3.779802 4.033570 2.685854 4.591071 2.151789 41 H 4.885021 7.125782 6.264781 9.746494 6.893092 42 H 7.638027 10.050814 9.622183 13.915196 10.609144 43 H 6.515044 8.776697 8.662092 13.614899 9.866100 44 H 3.376752 5.133177 5.001418 9.872515 6.121796 45 H 2.554182 3.920938 3.532035 8.118882 4.475619 46 H 2.763856 4.791723 4.182509 8.565521 5.078145 47 H 2.689341 4.480404 4.393035 9.430211 5.579037 48 H 3.434342 5.703702 5.399227 10.233800 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029954 9.070140 9.021931 7.912604 6.702607 27 C 8.693253 9.599840 9.351824 8.128888 7.045001 28 C 10.076013 10.982744 10.710327 9.465561 8.406272 29 C 10.839022 11.845403 11.699224 10.509111 9.368472 30 C 10.323036 11.429441 11.446178 10.350736 9.120982 31 C 8.969687 10.100001 10.178245 9.135226 7.873601 32 H 7.940264 8.389071 8.111476 7.339890 6.831513 33 H 9.098678 10.063269 10.119544 9.214593 8.156777 34 H 5.100998 5.995339 5.840103 4.722218 3.528058 35 H 6.800791 8.069976 8.397423 7.540838 6.166309 36 H 2.928295 4.248916 5.272146 5.287059 4.290786 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393704 2.142599 1.084234 41 H 8.244080 9.036014 8.656749 7.381745 6.399185 42 H 11.916311 12.911640 12.736543 11.525853 10.407212 43 H 11.054630 12.213237 12.312930 11.263336 10.000943 44 H 7.088595 8.245690 8.555075 7.776975 6.541129 45 H 5.419237 6.517923 6.812272 6.091314 4.901691 46 H 6.433237 7.420232 7.299538 6.144478 4.914632 47 H 6.774079 7.930430 8.086461 7.124103 5.812649 48 H 7.825991 8.928260 8.927679 7.816087 6.534620 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616943 5.600273 6.417934 7.181046 7.194795 33 H 3.148170 3.671664 4.080266 4.070609 3.593803 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294814 8.306223 9.593912 10.024529 9.210569 37 H 8.335414 9.139954 10.509751 11.159145 10.518702 38 H 10.049550 10.624822 12.009939 12.843220 12.381150 39 H 8.134090 8.165264 9.447537 10.583548 10.567238 40 H 5.881377 6.107157 7.445962 8.457222 8.301751 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321369 3.651463 4.732501 5.438044 5.221055 47 H 4.004023 4.723065 5.635196 5.956288 5.402157 48 H 2.662845 3.187463 3.923783 4.232163 3.844612 31 32 33 34 35 31 C 0.000000 32 H 6.462096 0.000000 33 H 3.094464 4.161893 0.000000 34 H 4.431156 5.026044 4.972641 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850876 8.751903 8.539357 5.213388 5.205144 37 H 9.141927 8.403423 9.278315 5.631045 6.814874 38 H 11.035645 9.149309 10.906043 7.019971 8.938914 39 H 9.429237 7.386102 9.487722 5.010192 8.078589 40 H 7.113792 6.459536 7.565956 2.740088 5.624291 41 H 3.368894 5.262444 4.235605 3.170677 4.520369 42 H 3.389605 7.960959 4.837582 6.929719 6.060490 43 H 2.135754 7.984196 4.096518 6.552614 4.572660 44 H 2.806492 5.154002 2.676832 3.641806 2.556947 45 H 4.104422 4.599072 3.786380 2.555045 3.024815 46 H 4.246078 7.405855 6.245140 2.639473 3.062180 47 H 4.424374 8.587222 6.821991 3.870944 2.512267 48 H 3.062525 7.870423 5.725301 3.736990 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707946 2.456664 0.000000 39 H 6.301632 4.959095 4.305496 0.000000 40 H 4.763450 4.299950 4.958050 2.472600 0.000000 41 H 8.202801 8.801640 10.082763 7.316187 5.416202 42 H 11.087533 12.242274 13.914762 11.558768 9.475804 43 H 9.723455 11.167108 13.133721 11.532052 9.223442 44 H 6.023839 7.103619 9.055020 8.290371 6.096590 45 H 4.826079 5.525840 7.338606 6.660677 4.587185 46 H 5.803130 6.868287 8.444920 6.372292 4.036947 47 H 5.371111 6.958248 8.858606 7.544076 5.157590 48 H 6.700435 8.105739 9.917371 8.081569 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986162 4.529483 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490526 6.393207 6.056331 4.762125 4.404013 47 H 4.891516 6.870251 5.982051 4.903850 4.822664 48 H 3.550621 5.129058 4.541987 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593031121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000032 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3280 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3047 2475. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000054 0.000000583 0.000000250 2 9 0.000000342 0.000001063 0.000000628 3 9 -0.000000301 0.000000462 -0.000000050 4 8 -0.000000074 -0.000000013 -0.000000018 5 7 0.000000569 -0.000000118 0.000000550 6 7 0.000000617 -0.000000540 0.000000151 7 7 0.000001068 -0.000000416 0.000000604 8 7 -0.000000053 -0.000000009 -0.000000131 9 7 -0.000000393 -0.000002072 -0.000001070 10 6 0.000000853 -0.000000602 0.000000328 11 6 0.000000809 -0.000000216 0.000000449 12 6 0.000000437 0.000000250 0.000000383 13 6 -0.000000019 0.000000315 0.000000154 14 6 -0.000000196 0.000000588 0.000000100 15 6 -0.000000557 0.000000835 -0.000000088 16 6 -0.000000286 0.000000449 0.000000094 17 6 -0.000000103 0.000000162 0.000000024 18 6 -0.000000171 -0.000000062 -0.000000229 19 6 -0.000000624 -0.000001571 -0.000001160 20 6 -0.000000203 -0.000000547 -0.000000422 21 6 -0.000000079 -0.000000750 -0.000000225 22 6 -0.000000080 -0.000001177 -0.000000545 23 6 -0.000000238 -0.000001366 -0.000000739 24 6 -0.000000400 -0.000001149 -0.000000574 25 6 -0.000000358 -0.000000734 -0.000000582 26 6 0.000000008 0.000000553 0.000000245 27 6 -0.000000139 0.000000410 0.000000063 28 6 -0.000000198 0.000000676 0.000000081 29 6 -0.000000026 0.000000954 0.000000385 30 6 0.000000126 0.000001126 0.000000569 31 6 0.000000119 0.000000952 0.000000437 32 1 0.000000888 -0.000001040 0.000000252 33 1 0.000000819 0.000000250 0.000000674 34 1 -0.000000111 -0.000000141 -0.000000181 35 1 -0.000000008 0.000000861 0.000000344 36 1 -0.000000057 0.000000142 0.000000010 37 1 0.000000030 -0.000000600 -0.000000186 38 1 -0.000000089 -0.000001264 -0.000000570 39 1 -0.000000604 -0.000001252 -0.000000936 40 1 -0.000000453 -0.000000575 -0.000000583 41 1 -0.000000252 0.000000125 -0.000000121 42 1 -0.000000056 0.000001141 0.000000406 43 1 0.000000260 0.000001400 0.000000717 44 1 0.000000572 0.000000424 0.000000638 45 1 0.000000469 0.000000005 0.000000315 46 1 -0.000000672 0.000000525 -0.000000283 47 1 -0.000000668 0.000000989 -0.000000113 48 1 -0.000000574 0.000000975 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000598 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 0.000000049 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -1.27D-11 DEPred=-2.21D-11 R= 5.76D-01 Trust test= 5.76D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-4.93800211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 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0.00666 D84 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00619 0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11741 -0.00000 0.00000 -0.00000 -0.00000 -3.11741 D88 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D91 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D92 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D93 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D95 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13301 -0.00000 0.00000 0.00000 0.00000 -3.13301 D99 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12675 -0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.114857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976627 6.695424 2 9 0 -1.994689 10.815164 2.800201 3 9 0 2.387067 9.360033 -0.035992 4 8 0 1.081030 8.426381 4.479690 5 7 0 1.111807 11.204129 5.090490 6 7 0 2.122534 10.931640 5.940637 7 7 0 2.691124 12.623238 4.552737 8 7 0 -0.489729 7.380870 6.490461 9 7 0 3.765544 4.212366 11.970361 10 6 0 3.042683 11.807412 5.578803 11 6 0 1.467815 12.209640 4.271988 12 6 0 -0.110348 10.433938 5.116215 13 6 0 -0.055251 9.193685 4.184282 14 6 0 -1.352908 8.342869 4.379063 15 6 0 -1.366169 7.118969 3.456170 16 6 0 -1.476041 7.894214 5.808498 17 6 0 -2.183967 7.277351 8.050533 18 6 0 -0.864698 7.031786 7.769193 19 6 0 2.980431 4.692429 11.260083 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115398 6.360249 10.059250 22 6 0 0.815455 5.786605 10.908682 23 6 0 2.015178 5.282123 10.387267 24 6 0 2.268703 5.360177 9.011578 25 6 0 1.328065 5.933184 8.170870 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289381 1.978348 28 6 0 1.299983 9.719843 0.665840 29 6 0 0.336204 10.505665 0.054435 30 6 0 -0.782283 10.869043 0.796881 31 6 0 -0.894952 10.438600 2.108465 32 1 0 4.000110 11.862375 6.079625 33 1 0 0.813086 12.606163 3.508436 34 1 0 0.897908 7.979766 5.329480 35 1 0 -2.211510 8.977346 4.142497 36 1 0 -2.733963 7.069999 8.957327 37 1 0 -1.029296 6.766900 10.479609 38 1 0 0.623724 5.734067 11.974925 39 1 0 3.197096 4.969565 8.608830 40 1 0 1.518925 5.987310 7.104941 41 1 0 1.958320 8.675347 2.423473 42 1 0 0.459784 10.823361 -0.974726 43 1 0 -1.569054 11.481935 0.371088 44 1 0 -0.941546 11.084414 4.839243 45 1 0 -0.251311 10.109644 6.148735 46 1 0 -0.485296 6.498883 3.638158 47 1 0 -2.260645 6.517206 3.635760 48 1 0 -1.365695 7.427317 2.407831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916357 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441397 3.879051 5.595337 2.844277 0.000000 6 N 5.931242 5.179520 6.185469 3.081464 1.348543 7 N 7.626801 5.319526 5.638918 4.495703 2.190271 8 N 2.553702 5.260922 7.401867 2.757458 4.375174 9 N 9.342805 12.683416 13.135874 9.004149 10.161677 10 C 7.211651 5.837834 6.159986 4.060481 2.081029 11 C 6.590659 4.012438 5.246330 3.808647 1.344522 12 C 4.083922 3.009983 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712543 3.806204 5.595029 2.957313 5.049742 16 C 1.734623 4.225020 7.157534 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919761 18 C 2.540639 6.346787 8.770155 4.068364 5.337646 19 C 8.183165 11.567597 12.236827 7.970186 9.162853 20 C 3.979676 7.629916 9.467176 4.744726 6.048307 21 C 4.695247 8.721915 10.824738 6.068924 7.046828 22 C 6.069245 9.946395 11.620036 6.954918 7.955422 23 C 6.759229 10.210639 11.198750 6.757105 7.996380 24 C 6.292592 9.301323 9.892997 5.599124 7.131979 25 C 4.977816 7.982388 8.956415 4.461152 6.108877 26 C 5.260881 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648089 3.654738 28 C 7.588177 4.075548 1.343050 4.033167 4.670765 29 C 7.835392 3.614981 2.350891 4.945813 5.143079 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998996 6.912951 6.801794 4.784024 3.123134 33 H 6.771971 3.404831 5.057446 4.299501 2.134907 34 H 4.096822 4.775338 5.736813 0.977314 3.240275 35 H 2.843564 2.286120 6.225201 3.355306 4.111167 36 H 2.447718 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734628 11.356661 6.573156 7.301776 38 H 6.765907 10.809680 12.669614 7.977232 8.806545 39 H 7.118196 9.739909 9.729610 5.785941 7.456336 40 H 4.922004 7.361008 7.944927 3.610092 5.607045 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112034 43 H 7.364215 2.554670 4.507669 5.765411 5.434791 44 H 4.146813 2.310692 6.149884 3.359350 2.072128 45 H 3.494279 3.840548 6.765634 2.719232 2.043495 46 H 4.204404 4.648733 5.471383 2.622365 5.176808 47 H 3.462204 4.386495 6.569981 3.940045 5.954571 48 H 4.608834 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430787 0.000000 9 N 9.176366 11.265801 7.627323 0.000000 10 C 1.320824 1.357194 5.736143 9.952852 0.000000 11 C 2.201438 1.321502 5.663093 11.335823 2.085608 12 C 2.431695 3.599831 3.369527 10.035428 3.470162 13 C 3.293633 4.409100 2.965390 10.001752 4.286427 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169173 10.357329 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029215 8.036143 2.305425 7.756022 7.344983 18 C 5.241758 7.365717 1.377540 6.858431 6.547674 19 C 8.243801 10.390857 6.482208 1.162479 9.105153 20 C 5.630241 7.867180 2.461140 5.389748 6.854077 21 C 6.547437 8.799050 3.730690 4.829850 7.727837 22 C 7.270578 9.521329 4.875023 3.508335 8.343756 23 C 7.190347 9.401628 5.085705 2.591206 8.170465 24 C 6.363431 8.532981 4.248314 3.508902 7.345055 25 C 5.530795 7.726943 2.867742 4.831009 6.645697 26 C 4.018076 4.363503 4.421553 11.335312 4.647521 27 C 4.390324 4.473168 5.177615 11.501020 4.770031 28 C 5.474352 5.047073 6.526874 12.814191 5.615350 29 C 6.166020 5.501317 7.202010 13.905225 6.287942 30 C 5.907631 5.408161 6.683547 13.778270 6.194972 31 C 4.902433 4.858708 5.358713 12.559585 5.424192 32 H 2.100209 2.150289 6.356991 9.658076 1.081901 33 H 3.230214 2.148926 6.155769 12.279129 3.145715 34 H 3.253733 5.037934 1.905804 8.155853 4.394667 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899149 8.925830 3.349426 7.712848 8.199217 37 H 6.919636 9.125022 4.072026 5.633691 8.124388 38 H 8.103938 10.335554 5.833616 3.490935 9.145887 39 H 6.619689 8.676786 4.888206 3.492330 7.480713 40 H 5.115305 7.205784 2.520770 5.645355 6.206813 41 H 4.181898 4.544954 4.920265 10.692396 4.576219 42 H 7.113277 6.226659 8.275345 14.906662 7.112557 43 H 6.704515 6.077654 7.445160 14.691756 6.963788 44 H 3.259600 3.955547 4.080061 10.965153 4.116279 45 H 2.520738 4.186082 2.760404 9.208927 3.749351 46 H 5.634849 6.959441 2.985557 9.629299 6.662824 47 H 6.634149 7.914827 3.468628 10.540057 7.738668 48 H 6.076902 6.932243 4.175804 11.318458 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552342 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782694 4.811618 3.912248 4.669266 18 C 6.669425 4.379723 4.263872 3.667462 4.342953 19 C 10.374485 8.959071 8.918724 8.913584 9.256462 20 C 7.386161 5.359541 5.275984 4.929740 5.473939 21 C 8.379400 6.405354 6.522824 6.142210 6.763191 22 C 9.258869 7.483815 7.588404 7.339769 7.878744 23 C 9.256713 7.670923 7.619976 7.537287 7.927649 24 C 8.367812 6.824719 6.587818 6.593385 6.867911 25 C 7.390177 5.626432 5.332666 5.231826 5.558181 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619725 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653907 29 C 4.687412 5.081946 4.350881 5.121835 5.093092 30 C 4.351610 4.392888 3.848361 4.420316 4.634198 31 C 3.660612 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860575 5.904336 34 H 4.397149 2.661771 1.921872 2.470083 3.062076 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870903 4.948537 5.668861 37 H 8.625169 6.561831 6.816832 6.309126 7.040321 38 H 10.098552 8.346828 8.551262 8.271036 8.857020 39 H 8.614947 7.279899 6.928029 7.069134 7.210633 40 H 6.837077 5.136347 4.614014 4.607222 4.787270 41 H 4.018561 3.823989 2.724626 3.859935 3.813267 42 H 5.519593 6.129948 5.434746 6.172661 6.057183 43 H 4.996914 5.073692 4.697673 5.095519 5.347370 44 H 2.718995 1.091202 2.188458 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732536 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862974 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798542 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158059 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281013 6.755768 27 C 4.868255 7.229968 6.544738 10.512120 7.359887 28 C 6.122595 8.522756 7.897412 11.846384 8.739471 29 C 6.573672 8.983922 8.545613 12.897760 9.538754 30 C 5.869175 8.214647 7.958924 12.719559 9.088156 31 C 4.527892 6.852971 6.606900 11.479947 7.760432 32 H 6.768164 7.946681 7.060849 8.904214 7.157133 33 H 5.721263 7.616377 7.214062 11.287719 8.079079 34 H 2.423306 4.170788 3.155574 7.093345 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862948 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779798 4.033580 2.685855 4.591070 2.151789 41 H 4.885018 7.125780 6.264778 9.746488 6.893089 42 H 7.638027 10.050816 9.622184 13.915191 10.609144 43 H 6.515046 8.776703 8.662096 13.614898 9.866102 44 H 3.376762 5.133198 5.001431 9.872516 6.121806 45 H 2.554185 3.920954 3.532045 8.118883 4.475627 46 H 2.763856 4.791716 4.182509 8.565529 5.078148 47 H 2.689339 4.480393 4.393032 9.430217 5.579037 48 H 3.434342 5.703696 5.399226 10.233806 6.521391 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029972 9.070154 9.021930 7.912586 6.702588 27 C 8.693268 9.599853 9.351820 8.128867 7.044980 28 C 10.076028 10.982757 10.710323 9.465541 8.406252 29 C 10.839038 11.845416 11.699221 10.509093 9.368453 30 C 10.323054 11.429455 11.446177 10.350719 9.120965 31 C 8.969706 10.100017 10.178245 9.135210 7.873584 32 H 7.940291 8.389088 8.111441 7.339803 6.831431 33 H 9.098719 10.063300 10.119531 9.214538 8.156724 34 H 5.101014 5.995352 5.840101 4.722200 3.528035 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928287 4.248912 5.272150 5.287069 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142598 1.084234 41 H 8.244094 9.036025 8.656745 7.381723 6.399161 42 H 11.916326 12.911653 12.736540 11.525834 10.407194 43 H 11.054650 12.213253 12.312930 11.263320 10.000927 44 H 7.088634 8.245721 8.555079 7.776951 6.541104 45 H 5.419277 6.517955 6.812275 6.091287 4.901661 46 H 6.433231 7.420229 7.299544 6.144494 4.914649 47 H 6.774064 7.930419 8.086466 7.124123 5.812671 48 H 7.825988 8.928259 8.927685 7.816098 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600292 6.417959 7.181071 7.194816 33 H 3.148147 3.671628 4.080229 4.070582 3.593789 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762262 4.039804 4.996902 5.053599 4.100531 36 H 7.294817 8.306223 9.593913 10.024531 9.210574 37 H 8.335448 9.139984 10.509780 11.159176 10.518736 38 H 10.049574 10.624844 12.009960 12.843243 12.381175 39 H 8.134058 8.165229 9.447502 10.583515 10.567207 40 H 5.881338 6.107115 7.445923 8.457187 8.301717 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321364 3.651456 4.732492 5.438036 5.221049 47 H 4.004021 4.723061 5.635191 5.956284 5.402155 48 H 2.662843 3.187461 3.923779 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026035 4.972620 0.000000 35 H 2.829465 7.117590 4.766396 3.474561 0.000000 36 H 7.850881 8.751902 8.539384 5.213390 5.205143 37 H 9.141962 8.403491 9.278395 5.631073 6.814887 38 H 11.035670 9.149355 10.906098 7.019991 8.938922 39 H 9.429207 7.385970 9.487632 5.010161 8.078580 40 H 7.113758 6.459407 7.565862 2.740037 5.624281 41 H 3.368894 5.262462 4.235566 3.170676 4.520368 42 H 3.389605 7.960987 4.837556 6.929719 6.060492 43 H 2.135754 7.984216 4.096515 6.552614 4.572663 44 H 2.806491 5.154002 2.676845 3.641807 2.556951 45 H 4.104420 4.599067 3.786387 2.555047 3.024809 46 H 4.246074 7.405854 6.245118 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301645 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801668 10.082783 7.316149 5.416157 42 H 11.087535 12.242305 13.914785 11.558735 9.475769 43 H 9.723461 11.167144 13.133746 11.532023 9.223411 44 H 6.023861 7.103687 9.055067 8.290327 6.096538 45 H 4.826095 5.525909 7.338654 6.660630 4.587124 46 H 5.803123 6.868276 8.444912 6.372316 4.036979 47 H 5.371097 6.958220 8.858586 7.544107 5.157631 48 H 6.700428 8.105733 9.917367 8.081584 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986160 4.529481 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490518 6.393199 6.056326 4.762128 4.404014 47 H 4.891511 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595582922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000031 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1350 735. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000044 0.000000603 0.000000175 2 9 0.000000297 0.000001068 0.000000657 3 9 -0.000000367 0.000000511 -0.000000032 4 8 -0.000000161 0.000000001 -0.000000167 5 7 0.000000605 0.000000010 0.000000109 6 7 0.000000856 -0.000000655 0.000000595 7 7 0.000000569 -0.000000546 0.000000406 8 7 -0.000000168 -0.000000008 -0.000000085 9 7 -0.000000397 -0.000002080 -0.000001071 10 6 0.000000839 -0.000000729 0.000000278 11 6 0.000001001 0.000000233 0.000000600 12 6 0.000000371 0.000000005 0.000000370 13 6 0.000000147 0.000000314 0.000000185 14 6 -0.000000093 0.000000619 0.000000185 15 6 -0.000000543 0.000000752 -0.000000091 16 6 -0.000000279 0.000000468 -0.000000114 17 6 0.000000030 0.000000175 -0.000000043 18 6 -0.000000185 -0.000000245 0.000000157 19 6 -0.000000462 -0.000001679 -0.000001016 20 6 -0.000000214 -0.000000498 -0.000000336 21 6 -0.000000066 -0.000000707 -0.000000485 22 6 -0.000000138 -0.000001077 -0.000000573 23 6 -0.000000337 -0.000001321 -0.000000696 24 6 -0.000000499 -0.000001135 -0.000000832 25 6 -0.000000418 -0.000000764 -0.000000493 26 6 0.000000056 0.000000560 0.000000213 27 6 -0.000000131 0.000000425 0.000000026 28 6 -0.000000132 0.000000583 0.000000159 29 6 -0.000000014 0.000000996 0.000000340 30 6 0.000000142 0.000001134 0.000000491 31 6 0.000000127 0.000000917 0.000000500 32 1 0.000000891 -0.000001041 0.000000257 33 1 0.000000879 0.000000180 0.000000784 34 1 -0.000000190 -0.000000088 -0.000000131 35 1 -0.000000012 0.000000894 0.000000323 36 1 0.000000010 0.000000127 0.000000049 37 1 0.000000062 -0.000000531 -0.000000185 38 1 -0.000000044 -0.000001234 -0.000000533 39 1 -0.000000598 -0.000001321 -0.000000917 40 1 -0.000000493 -0.000000625 -0.000000598 41 1 -0.000000274 0.000000169 -0.000000135 42 1 -0.000000047 0.000001137 0.000000407 43 1 0.000000232 0.000001405 0.000000728 44 1 0.000000589 0.000000453 0.000000548 45 1 0.000000463 0.000000034 0.000000417 46 1 -0.000000690 0.000000545 -0.000000292 47 1 -0.000000688 0.000000978 -0.000000112 48 1 -0.000000569 0.000000987 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000065 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= -5.00D-12 DEPred=-2.11D-11 R= 2.37D-01 Trust test= 2.37D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-8.17939023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89868 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 0.00000 0.00000 0.00000 0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.472703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976635 6.695422 2 9 0 -1.994690 10.815150 2.800200 3 9 0 2.387086 9.360058 -0.035983 4 8 0 1.081037 8.426379 4.479691 5 7 0 1.111793 11.204137 5.090490 6 7 0 2.122536 10.931647 5.940616 7 7 0 2.691076 12.623284 4.552743 8 7 0 -0.489725 7.380856 6.490456 9 7 0 3.765528 4.212336 11.970360 10 6 0 3.042666 11.807442 5.578786 11 6 0 1.467770 12.209673 4.272005 12 6 0 -0.110352 10.433930 5.116219 13 6 0 -0.055245 9.193680 4.184282 14 6 0 -1.352899 8.342857 4.379057 15 6 0 -1.366149 7.118956 3.456166 16 6 0 -1.476036 7.894204 5.808493 17 6 0 -2.183960 7.277363 8.050535 18 6 0 -0.864694 7.031785 7.769192 19 6 0 2.980419 4.692405 11.260083 20 6 0 0.122872 6.437167 8.679379 21 6 0 -0.115365 6.360316 10.059259 22 6 0 0.815484 5.786666 10.908691 23 6 0 2.015169 5.282106 10.387267 24 6 0 2.268664 5.360091 9.011568 25 6 0 1.328030 5.933105 8.170860 26 6 0 0.069026 9.646631 2.734900 27 6 0 1.185430 9.289391 1.978353 28 6 0 1.299997 9.719858 0.665846 29 6 0 0.336215 10.505675 0.054440 30 6 0 -0.782278 10.869043 0.796884 31 6 0 -0.894948 10.438594 2.108467 32 1 0 4.000100 11.862411 6.079593 33 1 0 0.813022 12.606202 3.508472 34 1 0 0.897915 7.979761 5.329480 35 1 0 -2.211503 8.977329 4.142487 36 1 0 -2.733954 7.070016 8.957331 37 1 0 -1.029233 6.767030 10.479622 38 1 0 0.623779 5.734184 11.974941 39 1 0 3.197028 4.969419 8.608813 40 1 0 1.518865 5.987179 7.104923 41 1 0 1.958336 8.675362 2.423478 42 1 0 0.459797 10.823375 -0.974719 43 1 0 -1.569051 11.481931 0.371090 44 1 0 -0.941558 11.084396 4.839249 45 1 0 -0.251308 10.109632 6.148739 46 1 0 -0.485275 6.498874 3.638160 47 1 0 -2.260623 6.517189 3.635751 48 1 0 -1.365669 7.427303 2.407827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916343 0.000000 3 F 8.710051 5.418596 0.000000 4 O 4.634434 4.241110 4.792581 0.000000 5 N 5.441379 3.879042 5.595330 2.844286 0.000000 6 N 5.931240 5.179511 6.185436 3.081460 1.348543 7 N 7.626781 5.319507 5.638923 4.495729 2.190271 8 N 2.553702 5.260920 7.401871 2.757461 4.375185 9 N 9.342803 12.683418 13.135883 9.004153 10.161703 10 C 7.211644 5.837819 6.159959 4.060491 2.081029 11 C 6.590632 4.012422 5.246352 3.808676 1.344522 12 C 4.083901 3.009984 5.825425 2.419677 1.444825 13 C 4.031215 2.882064 4.878862 1.402553 2.495021 14 C 2.845501 3.002818 5.874927 2.437447 3.842885 15 C 3.712555 3.806206 5.595036 2.957309 5.049744 16 C 1.734623 4.225015 7.157537 2.930452 4.262399 17 C 1.713047 6.333859 9.519656 4.973065 5.919747 18 C 2.540638 6.346780 8.770159 4.068363 5.337646 19 C 8.183163 11.567598 12.236835 7.970190 9.162876 20 C 3.979675 7.629912 9.467180 4.744726 6.048314 21 C 4.695249 8.721888 10.824723 6.068902 7.046785 22 C 6.069246 9.946373 11.620023 6.954900 7.955391 23 C 6.759227 10.210638 11.198756 6.757108 7.996398 24 C 6.292589 9.301341 9.893025 5.599151 7.132046 25 C 4.977812 7.982407 8.956443 4.461182 6.108946 26 C 5.260875 2.372472 3.623992 2.357430 3.010314 27 C 6.418400 3.621675 2.346598 2.648090 3.654733 28 C 7.588176 4.075548 1.343050 4.033168 4.670757 29 C 7.835388 3.614981 2.350891 4.945814 5.143070 30 C 6.922485 2.342247 3.607710 4.796000 4.704768 31 C 5.602177 1.352672 4.066159 3.684594 3.674986 32 H 7.998995 6.912935 6.801754 4.784028 3.123134 33 H 6.771934 3.404814 5.057498 4.299537 2.134907 34 H 4.096820 4.775338 5.736815 0.977314 3.240287 35 H 2.843563 2.286116 6.225200 3.355306 4.111165 36 H 2.447720 7.244502 10.599483 6.036816 6.843478 37 H 4.419107 8.734581 11.356628 6.573116 7.301689 38 H 6.765910 10.809647 12.669590 7.977204 8.806487 39 H 7.118192 9.739944 9.729657 5.785987 7.456442 40 H 4.921996 7.361047 7.944977 3.610157 5.607165 41 H 6.555294 4.510767 2.588742 2.249367 3.771510 42 H 8.869086 4.502731 2.595567 5.990168 6.112024 43 H 7.364204 2.554670 4.507669 5.765411 5.434779 44 H 4.146780 2.310693 6.149886 3.359350 2.072127 45 H 3.494261 3.840553 6.765631 2.719229 2.043496 46 H 4.204415 4.648736 5.471395 2.622362 5.176813 47 H 3.462223 4.386495 6.569988 3.940043 5.954573 48 H 4.608845 3.468016 4.877594 3.358146 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260767 0.000000 8 N 4.442336 6.430807 0.000000 9 N 9.176403 11.265857 7.627322 0.000000 10 C 1.320824 1.357194 5.736165 9.952909 0.000000 11 C 2.201439 1.321502 5.663108 11.335862 2.085608 12 C 2.431696 3.599830 3.369527 10.035433 3.470162 13 C 3.293626 4.409108 2.965391 10.001755 4.286426 14 C 4.606403 5.891176 2.475585 10.044271 5.723957 15 C 5.734111 6.925401 3.169168 10.357318 6.776803 16 C 4.710970 6.426969 1.304380 8.888124 5.982045 17 C 6.029217 8.036131 2.305425 7.756019 7.344983 18 C 5.241770 7.365725 1.377540 6.858430 6.547689 19 C 8.243836 10.390908 6.482207 1.162479 9.105205 20 C 5.630260 7.867201 2.461140 5.389746 6.854103 21 C 6.547403 8.799011 3.730683 4.829850 7.727805 22 C 7.270556 9.521306 4.875019 3.508335 8.343738 23 C 7.190378 9.401670 5.085703 2.591206 8.170511 24 C 6.363516 8.533084 4.248318 3.508902 7.345163 25 C 5.530881 7.727041 2.867747 4.831008 6.645800 26 C 4.018058 4.363504 4.421554 11.335317 4.647507 27 C 4.390297 4.473176 5.177618 11.501026 4.770013 28 C 5.474322 5.047073 6.526877 12.814198 5.615325 29 C 6.165993 5.501306 7.202012 13.905231 6.287914 30 C 5.907609 5.408145 6.683547 13.778275 6.194947 31 C 4.902416 4.858696 5.358713 12.559589 5.424173 32 H 2.100209 2.150289 6.357017 9.658147 1.081901 33 H 3.230214 2.148925 6.155779 12.279162 3.145715 34 H 3.253739 5.037961 1.905807 8.155856 4.394685 35 H 5.082965 6.123446 3.320573 10.941008 6.138305 36 H 6.899149 8.925813 3.349426 7.712843 8.199214 37 H 6.919557 9.124928 4.072014 5.633693 8.124304 38 H 8.103886 10.335495 5.833609 3.490935 9.145834 39 H 6.619817 8.676944 4.888212 3.492329 7.480873 40 H 5.115447 7.205941 2.520782 5.645355 6.206974 41 H 4.181871 4.544971 4.920270 10.692404 4.576206 42 H 7.113247 6.226646 8.275347 14.906669 7.112526 43 H 6.704495 6.077631 7.445160 14.691760 6.963762 44 H 3.259604 3.955540 4.080054 10.965154 4.116279 45 H 2.520746 4.186081 2.760404 9.208927 3.749356 46 H 5.634844 6.959459 2.985550 9.629285 6.662829 47 H 6.634149 7.914834 3.468623 10.540045 7.738672 48 H 6.076892 6.932249 4.175799 11.318447 6.976677 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379865 1.552341 0.000000 14 C 4.787473 2.541636 1.563887 0.000000 15 C 5.883204 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965559 2.518997 1.503243 2.479219 17 C 7.206948 4.782674 4.811612 3.912248 4.669275 18 C 6.669425 4.379713 4.263869 3.667461 4.342954 19 C 10.374519 8.959075 8.918727 8.913583 9.256452 20 C 7.386171 5.359535 5.275982 4.929739 5.473936 21 C 8.379355 6.405310 6.522800 6.142202 6.763196 22 C 9.258838 7.483780 7.588385 7.339762 7.878746 23 C 9.256741 7.670924 7.619977 7.537285 7.927640 24 C 8.367895 6.824756 6.587841 6.593388 6.867893 25 C 7.390257 5.626473 5.332692 5.231831 5.558163 26 C 3.299751 2.514497 1.523586 2.534748 2.994844 27 C 3.724058 3.582628 2.532698 3.619726 3.661321 28 C 4.385397 4.722796 3.806958 4.766752 4.653914 29 C 4.687417 5.081946 4.350881 5.121835 5.093098 30 C 4.351606 4.392888 3.848361 4.420315 4.634203 31 C 3.660608 3.108406 2.562015 3.123686 3.613630 32 H 3.130600 4.456956 5.211540 6.628248 7.627539 33 H 1.081162 2.855912 3.585514 4.860580 5.904353 34 H 4.397175 2.661771 1.921872 2.470082 3.062070 35 H 4.899171 2.735814 2.167488 1.093491 2.153882 36 H 8.125444 5.740500 5.870897 4.948538 5.668871 37 H 8.625074 6.561752 6.816788 6.309111 7.040333 38 H 10.098490 8.346774 8.551231 8.271027 8.857027 39 H 8.615075 7.279963 6.928069 7.069142 7.210608 40 H 6.837212 5.136427 4.614067 4.607233 4.787239 41 H 4.018589 3.823987 2.724626 3.859938 3.813272 42 H 5.519596 6.129948 5.434746 6.172662 6.057189 43 H 4.996902 5.073693 4.697673 5.095518 5.347375 44 H 2.718985 1.091202 2.188456 2.810162 4.221126 45 H 3.299626 1.091391 2.176350 2.732539 4.175758 46 H 6.068721 4.220177 2.783012 2.168403 1.092503 47 H 6.834480 4.707049 3.511151 2.170146 1.092913 48 H 5.862986 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607119 5.695955 0.000000 20 C 3.594642 2.534335 1.468774 4.227268 0.000000 21 C 4.719454 3.025729 2.501353 3.715882 1.402402 22 C 5.975349 4.403169 3.772236 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798541 24 C 5.541137 4.942204 3.762444 2.451167 2.423812 25 C 4.158061 3.762391 2.485251 3.716588 1.401812 26 C 3.860724 6.240621 5.749204 10.281016 6.755767 27 C 4.868256 7.229968 6.544739 10.512125 7.359889 28 C 6.122596 8.522756 7.897414 11.846390 8.739473 29 C 6.573672 8.983919 8.545612 12.897765 9.538755 30 C 5.869173 8.214641 7.958921 12.719563 9.088155 31 C 4.527889 6.852964 6.606896 11.479949 7.760430 32 H 6.768177 7.946689 7.060871 8.904280 7.157168 33 H 5.721259 7.616348 7.214055 11.287748 8.079082 34 H 2.423307 4.170786 3.155573 7.093348 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215236 6.603768 2.939254 37 H 4.825930 2.737572 2.728296 4.581539 2.162645 38 H 6.862943 5.066139 4.646251 2.673963 3.406732 39 H 6.183340 5.881609 4.632052 2.674488 3.407301 40 H 3.779803 4.033568 2.685853 4.591071 2.151789 41 H 4.885022 7.125783 6.264782 9.746496 6.893093 42 H 7.638027 10.050814 9.622183 13.915197 10.609145 43 H 6.515043 8.776695 8.662091 13.614900 9.866099 44 H 3.376747 5.133168 5.001412 9.872515 6.121793 45 H 2.554182 3.920934 3.532032 8.118882 4.475617 46 H 2.763856 4.791725 4.182508 8.565516 5.078143 47 H 2.689341 4.480408 4.393036 9.430206 5.579035 48 H 3.434343 5.703703 5.399227 10.233796 6.521387 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029949 9.070136 9.021932 7.912609 6.702613 27 C 8.693249 9.599837 9.351825 8.128894 7.045008 28 C 10.076010 10.982742 10.710328 9.465567 8.406278 29 C 10.839018 11.845400 11.699225 10.509117 9.368477 30 C 10.323031 11.429437 11.446179 10.350741 9.120987 31 C 8.969682 10.099998 10.178245 9.135231 7.873606 32 H 7.940266 8.389078 8.111498 7.339926 6.831545 33 H 9.098670 10.063265 10.119552 9.214612 8.156795 34 H 5.100995 5.995336 5.840103 4.722224 3.528065 35 H 6.800790 8.069975 8.397423 7.540839 6.166311 36 H 2.928297 4.248917 5.272145 5.287057 4.290783 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393704 2.142599 1.084234 41 H 8.244077 9.036011 8.656751 7.381751 6.399191 42 H 11.916307 12.911637 12.736544 11.525858 10.407218 43 H 11.054626 12.213233 12.312930 11.263340 10.000948 44 H 7.088584 8.245681 8.555074 7.776981 6.541136 45 H 5.419226 6.517915 6.812271 6.091321 4.901700 46 H 6.433237 7.420231 7.299533 6.144470 4.914625 47 H 6.774082 7.930432 8.086457 7.124094 5.812641 48 H 7.825991 8.928259 8.927676 7.816082 6.534615 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616938 5.600266 6.417924 7.181034 7.194785 33 H 3.148175 3.671674 4.080275 4.070614 3.593802 34 H 3.193330 3.609411 4.993905 5.875525 5.631645 35 H 2.762260 4.039803 4.996900 5.053596 4.100527 36 H 7.294812 8.306223 9.593912 10.024528 9.210567 37 H 8.335406 9.139946 10.509743 11.159137 10.518694 38 H 10.049545 10.624817 12.009933 12.843215 12.381144 39 H 8.134099 8.165274 9.447546 10.583557 10.567246 40 H 5.881387 6.107168 7.445973 8.457232 8.301760 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741666 3.991347 4.929891 4.986183 4.051230 45 H 3.459953 4.486550 5.711443 6.135349 5.431481 46 H 3.321371 3.651466 4.732503 5.438047 5.221057 47 H 4.004024 4.723066 5.635197 5.956289 5.402158 48 H 2.662845 3.187464 3.923784 4.232164 3.844614 31 32 33 34 35 31 C 0.000000 32 H 6.462089 0.000000 33 H 3.094463 4.161893 0.000000 34 H 4.431156 5.026051 4.972648 0.000000 35 H 2.829462 7.117590 4.766387 3.474561 0.000000 36 H 7.850873 8.751908 8.539347 5.213388 5.205144 37 H 9.141918 8.403413 9.278295 5.631038 6.814871 38 H 11.035639 9.149308 10.906032 7.019966 8.938913 39 H 9.429245 7.386150 9.487751 5.010201 8.078591 40 H 7.113801 6.459580 7.565985 2.740102 5.624293 41 H 3.368894 5.262438 4.235618 3.170678 4.520368 42 H 3.389605 7.960946 4.837587 6.929719 6.060489 43 H 2.135754 7.984185 4.096514 6.552614 4.572659 44 H 2.806494 5.154003 2.676829 3.641805 2.556945 45 H 4.104423 4.599074 3.786379 2.555044 3.024818 46 H 4.246080 7.405856 6.245146 2.639470 3.062180 47 H 4.424375 8.587224 6.821992 3.870943 2.512266 48 H 3.062527 7.870421 5.725304 3.736988 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305481 0.000000 38 H 4.707949 2.456664 0.000000 39 H 6.301629 4.959095 4.305496 0.000000 40 H 4.763447 4.299950 4.958050 2.472601 0.000000 41 H 8.202801 8.801633 10.082758 7.316197 5.416215 42 H 11.087532 12.242266 13.914757 11.558777 9.475813 43 H 9.723452 11.167100 13.133714 11.532060 9.223450 44 H 6.023830 7.103601 9.055007 8.290383 6.096604 45 H 4.826074 5.525822 7.338594 6.660689 4.587202 46 H 5.803132 6.868289 8.444920 6.372282 4.036936 47 H 5.371115 6.958255 8.858609 7.544064 5.157577 48 H 6.700438 8.105741 9.917370 8.081562 5.697123 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986164 4.529484 0.000000 45 H 4.562589 7.194355 6.082834 1.772392 0.000000 46 H 3.490528 6.393209 6.056334 4.762124 4.404012 47 H 4.891516 6.870252 5.982052 4.903847 4.822665 48 H 3.550620 5.129059 4.541990 4.412031 4.736150 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303349 0.0724280 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9592107101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000036 0.000012 -0.000019 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 3.77D-15 for 1397. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2216 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1108 585. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000039 0.000000576 0.000000287 2 9 0.000000345 0.000001062 0.000000622 3 9 -0.000000285 0.000000454 -0.000000057 4 8 -0.000000055 -0.000000015 0.000000012 5 7 0.000000492 -0.000000249 0.000000673 6 7 0.000000545 -0.000000460 0.000000012 7 7 0.000001290 -0.000000380 0.000000695 8 7 -0.000000033 0.000000020 -0.000000227 9 7 -0.000000448 -0.000002036 -0.000001119 10 6 0.000000836 -0.000000559 0.000000293 11 6 0.000000775 -0.000000332 0.000000488 12 6 0.000000485 0.000000307 0.000000395 13 6 -0.000000070 0.000000351 0.000000146 14 6 -0.000000208 0.000000595 0.000000099 15 6 -0.000000560 0.000000840 -0.000000091 16 6 -0.000000215 0.000000378 0.000000225 17 6 -0.000000185 0.000000162 0.000000038 18 6 -0.000000200 0.000000009 -0.000000375 19 6 -0.000000508 -0.000001640 -0.000001055 20 6 -0.000000192 -0.000000559 -0.000000426 21 6 -0.000000128 -0.000000745 -0.000000136 22 6 -0.000000109 -0.000001175 -0.000000528 23 6 -0.000000229 -0.000001371 -0.000000736 24 6 -0.000000385 -0.000001145 -0.000000588 25 6 -0.000000312 -0.000000734 -0.000000668 26 6 -0.000000019 0.000000558 0.000000243 27 6 -0.000000152 0.000000408 0.000000079 28 6 -0.000000212 0.000000696 0.000000058 29 6 -0.000000042 0.000000950 0.000000398 30 6 0.000000133 0.000001116 0.000000582 31 6 0.000000150 0.000000949 0.000000422 32 1 0.000000881 -0.000001039 0.000000247 33 1 0.000000762 0.000000288 0.000000603 34 1 -0.000000101 -0.000000155 -0.000000184 35 1 -0.000000005 0.000000852 0.000000341 36 1 -0.000000064 0.000000148 0.000000011 37 1 0.000000028 -0.000000609 -0.000000196 38 1 -0.000000102 -0.000001268 -0.000000558 39 1 -0.000000592 -0.000001245 -0.000000949 40 1 -0.000000459 -0.000000561 -0.000000566 41 1 -0.000000242 0.000000115 -0.000000116 42 1 -0.000000057 0.000001140 0.000000406 43 1 0.000000264 0.000001398 0.000000717 44 1 0.000000578 0.000000419 0.000000650 45 1 0.000000478 0.000000002 0.000000274 46 1 -0.000000674 0.000000524 -0.000000282 47 1 -0.000000666 0.000000988 -0.000000114 48 1 -0.000000575 0.000000971 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000070 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= 6.82D-12 DEPred=-3.47D-11 R=-1.96D-01 Trust test=-1.96D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-9.59391950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971158D-03 Quartic linear search produced a step of -0.56076. Iteration 1 RMS(Cart)= 0.00002476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 -0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 -0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 -0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 -0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 -0.00000 0.00000 -0.00000 2.54838 R8 2.54078 0.00000 -0.00000 0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 -0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 -0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 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0.00000 2.64904 R35 2.61649 0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 0.00000 2.64947 R38 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 -0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63638 0.00000 -0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 -0.00000 0.00000 0.00000 1.56490 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.125295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976633 6.695424 2 9 0 -1.994690 10.815157 2.800200 3 9 0 2.387076 9.360044 -0.035988 4 8 0 1.081033 8.426380 4.479690 5 7 0 1.111800 11.204133 5.090490 6 7 0 2.122533 10.931644 5.940629 7 7 0 2.691103 12.623258 4.552740 8 7 0 -0.489727 7.380863 6.490459 9 7 0 3.765537 4.212352 11.970360 10 6 0 3.042674 11.807426 5.578797 11 6 0 1.467795 12.209654 4.271995 12 6 0 -0.110350 10.433935 5.116217 13 6 0 -0.055248 9.193683 4.184281 14 6 0 -1.352904 8.342864 4.379060 15 6 0 -1.366160 7.118963 3.456169 16 6 0 -1.476039 7.894209 5.808496 17 6 0 -2.183964 7.277359 8.050535 18 6 0 -0.864696 7.031786 7.769193 19 6 0 2.980426 4.692417 11.260082 20 6 0 0.122872 6.437169 8.679379 21 6 0 -0.115383 6.360278 10.059254 22 6 0 0.815468 5.786631 10.908685 23 6 0 2.015174 5.282115 10.387266 24 6 0 2.268686 5.360138 9.011573 25 6 0 1.328049 5.933149 8.170866 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185423 9.289385 1.978350 28 6 0 1.299989 9.719850 0.665843 29 6 0 0.336209 10.505669 0.054437 30 6 0 -0.782281 10.869043 0.796882 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000104 11.862392 6.079613 33 1 0 0.813059 12.606179 3.508451 34 1 0 0.897911 7.979764 5.329480 35 1 0 -2.211507 8.977338 4.142492 36 1 0 -2.733958 7.070011 8.957330 37 1 0 -1.029268 6.766957 10.479615 38 1 0 0.623748 5.734118 11.974932 39 1 0 3.197066 4.969500 8.608822 40 1 0 1.518899 5.987253 7.104933 41 1 0 1.958327 8.675354 2.423475 42 1 0 0.459790 10.823367 -0.974723 43 1 0 -1.569053 11.481933 0.371088 44 1 0 -0.941552 11.084406 4.839245 45 1 0 -0.251310 10.109639 6.148737 46 1 0 -0.485287 6.498879 3.638159 47 1 0 -2.260635 6.517198 3.635757 48 1 0 -1.365683 7.427310 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634435 4.241110 4.792580 0.000000 5 N 5.441387 3.879047 5.595334 2.844281 0.000000 6 N 5.931239 5.179517 6.185456 3.081463 1.348543 7 N 7.626790 5.319518 5.638920 4.495714 2.190271 8 N 2.553702 5.260922 7.401869 2.757460 4.375179 9 N 9.342805 12.683417 13.135878 9.004150 10.161689 10 C 7.211646 5.837828 6.159975 4.060486 2.081029 11 C 6.590646 4.012431 5.246338 3.808659 1.344522 12 C 4.083911 3.009983 5.825426 2.419677 1.444825 13 C 4.031218 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712550 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262398 17 C 1.713046 6.333865 9.519655 4.973066 5.919753 18 C 2.540638 6.346784 8.770157 4.068363 5.337646 19 C 8.183164 11.567598 12.236830 7.970187 9.162864 20 C 3.979676 7.629914 9.467177 4.744726 6.048310 21 C 4.695248 8.721903 10.824731 6.068914 7.046809 22 C 6.069246 9.946386 11.620030 6.954910 7.955409 23 C 6.759228 10.210639 11.198752 6.757106 7.996388 24 C 6.292591 9.301331 9.893009 5.599136 7.132009 25 C 4.977814 7.982396 8.956427 4.461165 6.108907 26 C 5.260878 2.372472 3.623992 2.357430 3.010317 27 C 6.418400 3.621675 2.346598 2.648090 3.654736 28 C 7.588176 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704774 31 C 5.602182 1.352672 4.066159 3.684594 3.674991 32 H 7.998993 6.912944 6.801778 4.784026 3.123134 33 H 6.771953 3.404824 5.057466 4.299516 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036817 6.843484 37 H 4.419106 8.734608 11.356646 6.573139 7.301738 38 H 6.765909 10.809666 12.669604 7.977219 8.806520 39 H 7.118194 9.739924 9.729630 5.785961 7.456383 40 H 4.922001 7.361025 7.944949 3.610120 5.607098 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112030 43 H 7.364210 2.554670 4.507669 5.765411 5.434786 44 H 4.146797 2.310692 6.149885 3.359350 2.072128 45 H 3.494269 3.840550 6.765633 2.719230 2.043495 46 H 4.204410 4.648734 5.471389 2.622364 5.176810 47 H 3.462214 4.386495 6.569985 3.940044 5.954572 48 H 4.608839 3.468012 4.877592 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430796 0.000000 9 N 9.176383 11.265826 7.627323 0.000000 10 C 1.320824 1.357194 5.736153 9.952877 0.000000 11 C 2.201438 1.321502 5.663100 11.335840 2.085608 12 C 2.431695 3.599831 3.369527 10.035431 3.470162 13 C 3.293630 4.409103 2.965391 10.001754 4.286426 14 C 4.606403 5.891174 2.475585 10.044272 5.723956 15 C 5.734114 6.925396 3.169171 10.357323 6.776803 16 C 4.710965 6.426966 1.304381 8.888124 5.982039 17 C 6.029214 8.036135 2.305425 7.756021 7.344981 18 C 5.241763 7.365720 1.377540 6.858430 6.547680 19 C 8.243817 10.390880 6.482207 1.162479 9.105176 20 C 5.630249 7.867189 2.461140 5.389747 6.854088 21 C 6.547421 8.799032 3.730687 4.829850 7.727823 22 C 7.270568 9.521319 4.875021 3.508335 8.343748 23 C 7.190361 9.401647 5.085704 2.591206 8.170485 24 C 6.363469 8.533026 4.248316 3.508902 7.345103 25 C 5.530833 7.726985 2.867744 4.831009 6.645742 26 C 4.018069 4.363503 4.421553 11.335314 4.647515 27 C 4.390313 4.473171 5.177616 11.501023 4.770024 28 C 5.474340 5.047073 6.526875 12.814194 5.615340 29 C 6.166009 5.501312 7.202011 13.905228 6.287931 30 C 5.907622 5.408154 6.683547 13.778272 6.194962 31 C 4.902426 4.858703 5.358713 12.559587 5.424185 32 H 2.100209 2.150289 6.357002 9.658107 1.081901 33 H 3.230214 2.148926 6.155773 12.279143 3.145715 34 H 3.253736 5.037946 1.905805 8.155854 4.394675 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899146 8.925820 3.349426 7.712846 8.199212 37 H 6.919600 9.124981 4.072021 5.633692 8.124351 38 H 8.103915 10.335528 5.833613 3.490935 9.145864 39 H 6.619746 8.676855 4.888208 3.492330 7.480784 40 H 5.115367 7.205853 2.520775 5.645355 6.206883 41 H 4.181887 4.544961 4.920267 10.692399 4.576214 42 H 7.113265 6.226653 8.275346 14.906665 7.112544 43 H 6.704507 6.077644 7.445160 14.691758 6.963778 44 H 3.259602 3.955544 4.080059 10.965154 4.116279 45 H 2.520741 4.186082 2.760405 9.208928 3.749353 46 H 5.634847 6.959449 2.985553 9.629292 6.662826 47 H 6.634150 7.914830 3.468625 10.540051 7.738670 48 H 6.076898 6.932245 4.175802 11.318452 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379858 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883197 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965562 2.518998 1.503243 2.479218 17 C 7.206958 4.782684 4.811615 3.912248 4.669271 18 C 6.669424 4.379718 4.263871 3.667461 4.342953 19 C 10.374500 8.959074 8.918726 8.913583 9.256457 20 C 7.386165 5.359539 5.275983 4.929739 5.473937 21 C 8.379380 6.405335 6.522814 6.142207 6.763193 22 C 9.258856 7.483800 7.588396 7.339766 7.878744 23 C 9.256726 7.670924 7.619976 7.537286 7.927644 24 C 8.367849 6.824736 6.587828 6.593386 6.867903 25 C 7.390212 5.626450 5.332677 5.231828 5.558173 26 C 3.299745 2.514497 1.523586 2.534748 2.994842 27 C 3.724045 3.582629 2.532698 3.619725 3.661319 28 C 4.385387 4.722796 3.806958 4.766751 4.653911 29 C 4.687414 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420316 4.634201 31 C 3.660610 3.108406 2.562015 3.123687 3.613629 32 H 3.130601 4.456956 5.211542 6.628247 7.627540 33 H 1.081162 2.855913 3.585503 4.860577 5.904343 34 H 4.397159 2.661771 1.921872 2.470082 3.062073 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125456 5.740510 5.870900 4.948538 5.668866 37 H 8.625128 6.561797 6.816813 6.309120 7.040327 38 H 10.098525 8.346805 8.551249 8.271032 8.857023 39 H 8.615003 7.279927 6.928047 7.069137 7.210621 40 H 6.837136 5.136382 4.614037 4.607226 4.787255 41 H 4.018572 3.823988 2.724626 3.859936 3.813269 42 H 5.519594 6.129948 5.434746 6.172661 6.057186 43 H 4.996909 5.073692 4.697673 5.095519 5.347372 44 H 2.718991 1.091202 2.188457 2.810166 4.221129 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068709 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707049 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025726 2.501354 3.715882 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281014 6.755767 27 C 4.868255 7.229968 6.544738 10.512122 7.359888 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983921 8.545613 12.897762 9.538755 30 C 5.869174 8.214644 7.958923 12.719561 9.088155 31 C 4.527891 6.852968 6.606899 11.479948 7.760431 32 H 6.768169 7.946682 7.060858 8.904243 7.157147 33 H 5.721261 7.616363 7.214058 11.287732 8.079080 34 H 2.423307 4.170787 3.155573 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603772 2.939255 37 H 4.825936 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183337 5.881614 4.632052 2.674488 3.407301 40 H 3.779800 4.033575 2.685854 4.591070 2.151789 41 H 4.885020 7.125781 6.264780 9.746491 6.893091 42 H 7.638027 10.050815 9.622183 13.915193 10.609144 43 H 6.515045 8.776699 8.662094 13.614899 9.866101 44 H 3.376755 5.133183 5.001422 9.872516 6.121800 45 H 2.554183 3.920943 3.532039 8.118883 4.475623 46 H 2.763856 4.791721 4.182509 8.565522 5.078146 47 H 2.689340 4.480400 4.393034 9.430211 5.579036 48 H 3.434342 5.703700 5.399227 10.233801 6.521389 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029962 9.070147 9.021931 7.912596 6.702599 27 C 8.693260 9.599846 9.351822 8.128879 7.044992 28 C 10.076020 10.982750 10.710325 9.465552 8.406263 29 C 10.839030 11.845409 11.699223 10.509103 9.368463 30 C 10.323044 11.429448 11.446178 10.350728 9.120974 31 C 8.969696 10.100009 10.178245 9.135219 7.873594 32 H 7.940279 8.389083 8.111466 7.339857 6.831481 33 H 9.098698 10.063285 10.119541 9.214570 8.156755 34 H 5.101006 5.995345 5.840102 4.722210 3.528048 35 H 6.800794 8.069979 8.397423 7.540836 6.166307 36 H 2.928291 4.248914 5.272148 5.287064 4.290791 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244087 9.036019 8.656747 7.381735 6.399174 42 H 11.916318 12.911646 12.736542 11.525844 10.407204 43 H 11.054639 12.213245 12.312930 11.263329 10.000936 44 H 7.088613 8.245704 8.555077 7.776965 6.541118 45 H 5.419255 6.517938 6.812274 6.091303 4.901678 46 H 6.433234 7.420229 7.299539 6.144483 4.914638 47 H 6.774072 7.930424 8.086461 7.124109 5.812657 48 H 7.825989 8.928258 8.927680 7.816091 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616949 5.600282 6.417945 7.181056 7.194803 33 H 3.148158 3.671646 4.080247 4.070594 3.593794 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100529 36 H 7.294815 8.306223 9.593912 10.024529 9.210570 37 H 8.335430 9.139968 10.509764 11.159159 10.518718 38 H 10.049561 10.624832 12.009948 12.843231 12.381162 39 H 8.134076 8.165248 9.447521 10.583533 10.567224 40 H 5.881359 6.107138 7.445945 8.457206 8.301735 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651460 4.732497 5.438041 5.221053 47 H 4.004023 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923782 4.232161 3.844611 31 32 33 34 35 31 C 0.000000 32 H 6.462102 0.000000 33 H 3.094457 4.161893 0.000000 34 H 4.431156 5.026042 4.972631 0.000000 35 H 2.829464 7.117590 4.766392 3.474561 0.000000 36 H 7.850877 8.751901 8.539366 5.213389 5.205143 37 H 9.141943 8.403456 9.278352 5.631058 6.814881 38 H 11.035657 9.149334 10.906070 7.019980 8.938918 39 H 9.429223 7.386050 9.487684 5.010178 8.078585 40 H 7.113777 6.459483 7.565915 2.740066 5.624286 41 H 3.368894 5.262453 4.235587 3.170677 4.520368 42 H 3.389605 7.960971 4.837568 6.929719 6.060490 43 H 2.135754 7.984204 4.096514 6.552614 4.572661 44 H 2.806492 5.154002 2.676838 3.641807 2.556949 45 H 4.104421 4.599070 3.786384 2.555046 3.024813 46 H 4.246077 7.405856 6.245129 2.639474 3.062180 47 H 4.424374 8.587222 6.821986 3.870945 2.512267 48 H 3.062524 7.870427 5.725292 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301639 4.959095 4.305496 0.000000 40 H 4.763458 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801653 10.082772 7.316170 5.416182 42 H 11.087533 12.242288 13.914773 11.558753 9.475788 43 H 9.723457 11.167125 13.133733 11.532039 9.223428 44 H 6.023846 7.103649 9.055041 8.290352 6.096567 45 H 4.826083 5.525871 7.338628 6.660657 4.587158 46 H 5.803128 6.868282 8.444915 6.372300 4.036959 47 H 5.371106 6.958236 8.858596 7.544087 5.157606 48 H 6.700433 8.105737 9.917368 8.081573 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393204 6.056330 4.762126 4.404013 47 H 4.891513 6.870249 5.982051 4.903851 4.822664 48 H 3.550620 5.129056 4.541986 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594354706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000021 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3638 725. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 0.000000657 0.000000194 2 9 0.000000335 0.000001057 0.000000622 3 9 -0.000000304 0.000000487 -0.000000057 4 8 -0.000000161 0.000000005 -0.000000053 5 7 0.000000818 -0.000000087 0.000000428 6 7 0.000000540 -0.000000467 0.000000132 7 7 0.000000947 -0.000000240 0.000000335 8 7 -0.000000253 -0.000000001 -0.000000035 9 7 -0.000000471 -0.000002102 -0.000001130 10 6 0.000000820 -0.000000903 0.000000544 11 6 0.000000594 -0.000000236 0.000000620 12 6 0.000000504 0.000000230 0.000000403 13 6 0.000000078 0.000000365 0.000000149 14 6 -0.000000168 0.000000609 0.000000111 15 6 -0.000000535 0.000000786 -0.000000093 16 6 -0.000000057 0.000000365 0.000000126 17 6 -0.000000006 0.000000140 0.000000042 18 6 -0.000000037 -0.000000105 -0.000000292 19 6 -0.000000327 -0.000001712 -0.000000897 20 6 -0.000000230 -0.000000512 -0.000000387 21 6 -0.000000084 -0.000000711 -0.000000376 22 6 -0.000000205 -0.000001126 -0.000000524 23 6 -0.000000356 -0.000001307 -0.000000775 24 6 -0.000000452 -0.000001105 -0.000000819 25 6 -0.000000407 -0.000000723 -0.000000556 26 6 0.000000035 0.000000559 0.000000204 27 6 -0.000000186 0.000000454 0.000000110 28 6 -0.000000152 0.000000610 0.000000142 29 6 -0.000000041 0.000000978 0.000000330 30 6 0.000000090 0.000001115 0.000000558 31 6 0.000000175 0.000000887 0.000000503 32 1 0.000000956 -0.000001000 0.000000260 33 1 0.000000872 0.000000238 0.000000708 34 1 -0.000000138 -0.000000111 -0.000000176 35 1 -0.000000020 0.000000868 0.000000324 36 1 -0.000000052 0.000000128 0.000000058 37 1 0.000000039 -0.000000581 -0.000000183 38 1 -0.000000074 -0.000001282 -0.000000531 39 1 -0.000000572 -0.000001280 -0.000000919 40 1 -0.000000465 -0.000000576 -0.000000551 41 1 -0.000000257 0.000000160 -0.000000135 42 1 -0.000000051 0.000001134 0.000000391 43 1 0.000000240 0.000001395 0.000000712 44 1 0.000000588 0.000000406 0.000000599 45 1 0.000000464 0.000000042 0.000000314 46 1 -0.000000691 0.000000544 -0.000000285 47 1 -0.000000683 0.000000976 -0.000000112 48 1 -0.000000573 0.000000972 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000054 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -1.00D-11 DEPred=-3.13D-11 R= 3.20D-01 Trust test= 3.20D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-6.07429767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84685 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 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2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 -0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 0.00000 0.00000 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-1.07815 D48 -0.01189 -0.00000 0.00000 -0.00000 -0.00000 -0.01189 D49 -3.13819 -0.00000 0.00000 -0.00000 -0.00000 -3.13819 D50 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 D51 -1.05697 -0.00000 0.00000 -0.00000 -0.00000 -1.05698 D52 -2.11151 -0.00000 0.00000 -0.00000 -0.00000 -2.11151 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00730 0.00000 0.00000 0.00000 0.00000 1.00730 D55 3.10228 0.00000 0.00000 -0.00000 -0.00000 3.10228 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13037 -0.00000 0.00000 0.00000 0.00000 -1.13037 D58 0.96461 -0.00000 0.00000 -0.00000 -0.00000 0.96461 D59 3.05524 -0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08698 -0.00000 0.00000 0.00000 0.00000 3.08698 D61 -1.10123 -0.00000 0.00000 -0.00000 -0.00000 -1.10123 D62 0.98941 -0.00000 0.00000 0.00000 0.00000 0.98941 D63 2.36323 0.00000 0.00000 -0.00002 -0.00002 2.36321 D64 -0.80572 -0.00000 0.00000 -0.00002 -0.00002 -0.80574 D65 -1.77097 0.00000 0.00000 -0.00002 -0.00002 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-0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.727275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964470 7.976682 6.695448 2 9 0 -1.994692 10.815144 2.800187 3 9 0 2.387084 9.360025 -0.035983 4 8 0 1.081043 8.426402 4.479704 5 7 0 1.111794 11.204165 5.090470 6 7 0 2.122534 10.931694 5.940607 7 7 0 2.691080 12.623301 4.552700 8 7 0 -0.489719 7.380875 6.490473 9 7 0 3.765505 4.212254 11.970344 10 6 0 3.042665 11.807482 5.578762 11 6 0 1.467776 12.209683 4.271964 12 6 0 -0.110350 10.433957 5.116210 13 6 0 -0.055242 9.193696 4.184287 14 6 0 -1.352893 8.342874 4.379073 15 6 0 -1.366145 7.118964 3.456194 16 6 0 -1.476027 7.894233 5.808513 17 6 0 -2.183950 7.277400 8.050557 18 6 0 -0.864687 7.031805 7.769209 19 6 0 2.980402 4.692344 11.260073 20 6 0 0.122874 6.437168 8.679390 21 6 0 -0.115398 6.360232 10.059259 22 6 0 0.815445 5.786562 10.908684 23 6 0 2.015161 5.282068 10.387264 24 6 0 2.268689 5.360138 9.011577 25 6 0 1.328061 5.933171 8.170876 26 6 0 0.069027 9.646630 2.734900 27 6 0 1.185430 9.289383 1.978355 28 6 0 1.299994 9.719832 0.665842 29 6 0 0.336208 10.505636 0.054427 30 6 0 -0.782284 10.869012 0.796867 31 6 0 -0.894950 10.438582 2.108456 32 1 0 4.000096 11.862462 6.079574 33 1 0 0.813031 12.606195 3.508420 34 1 0 0.897919 7.979785 5.329493 35 1 0 -2.211499 8.977342 4.142499 36 1 0 -2.733944 7.070064 8.957355 37 1 0 -1.029291 6.766888 10.479622 38 1 0 0.623711 5.734011 11.974926 39 1 0 3.197076 4.969517 8.608824 40 1 0 1.518923 5.987308 7.104947 41 1 0 1.958339 8.675362 2.423488 42 1 0 0.459787 10.823322 -0.974737 43 1 0 -1.569060 11.481891 0.371066 44 1 0 -0.941558 11.084419 4.839235 45 1 0 -0.251303 10.109670 6.148733 46 1 0 -0.485269 6.498885 3.638191 47 1 0 -2.260617 6.517197 3.635788 48 1 0 -1.365669 7.427300 2.407852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916340 0.000000 3 F 8.710048 5.418596 0.000000 4 O 4.634431 4.241110 4.792581 0.000000 5 N 5.441373 3.879045 5.595332 2.844284 0.000000 6 N 5.931230 5.179514 6.185447 3.081465 1.348543 7 N 7.626775 5.319511 5.638918 4.495722 2.190271 8 N 2.553702 5.260928 7.401869 2.757465 4.375203 9 N 9.342805 12.683446 13.135886 9.004169 10.161775 10 C 7.211635 5.837823 6.159968 4.060491 2.081029 11 C 6.590627 4.012424 5.246340 3.808665 1.344522 12 C 4.083895 3.009985 5.825426 2.419676 1.444825 13 C 4.031212 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002817 5.874926 2.437447 3.842884 15 C 3.712559 3.806201 5.595032 2.957312 5.049743 16 C 1.734622 4.225016 7.157535 2.930451 4.262401 17 C 1.713046 6.333864 9.519654 4.973064 5.919757 18 C 2.540639 6.346790 8.770157 4.068367 5.337669 19 C 8.183165 11.567624 12.236837 7.970204 9.162943 20 C 3.979676 7.629927 9.467179 4.744734 6.048353 21 C 4.695248 8.721933 10.824745 6.068934 7.046883 22 C 6.069246 9.946418 11.620044 6.954932 7.955493 23 C 6.759229 10.210661 11.198757 6.757120 7.996458 24 C 6.292592 9.301337 9.893001 5.599138 7.132050 25 C 4.977816 7.982396 8.956417 4.461162 6.108933 26 C 5.260872 2.372472 3.623992 2.357430 3.010314 27 C 6.418398 3.621675 2.346598 2.648090 3.654733 28 C 7.588173 4.075548 1.343050 4.033168 4.670759 29 C 7.835385 3.614981 2.350891 4.945814 5.143074 30 C 6.922482 2.342247 3.607710 4.796000 4.704772 31 C 5.602174 1.352672 4.066159 3.684594 3.674989 32 H 7.998985 6.912940 6.801767 4.784032 3.123134 33 H 6.771931 3.404815 5.057475 4.299522 2.134907 34 H 4.096815 4.775337 5.736812 0.977313 3.240294 35 H 2.843560 2.286115 6.225201 3.355306 4.111164 36 H 2.447718 7.244505 10.599481 6.036815 6.843486 37 H 4.419106 8.734650 11.356670 6.573166 7.301825 38 H 6.765907 10.809708 12.669625 7.977247 8.806620 39 H 7.118196 9.739922 9.729613 5.785956 7.456411 40 H 4.922003 7.361009 7.944924 3.610099 5.607091 41 H 6.555292 4.510767 2.588742 2.249368 3.771508 42 H 8.869084 4.502731 2.595567 5.990169 6.112029 43 H 7.364202 2.554670 4.507669 5.765412 5.434785 44 H 4.146773 2.310696 6.149890 3.359350 2.072128 45 H 3.494254 3.840555 6.765631 2.719227 2.043496 46 H 4.204420 4.648731 5.471389 2.622365 5.176812 47 H 3.462229 4.386490 6.569985 3.940044 5.954572 48 H 4.608847 3.468008 4.877592 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260767 0.000000 8 N 4.442357 6.430823 0.000000 9 N 9.176489 11.265946 7.627324 0.000000 10 C 1.320824 1.357194 5.736183 9.953004 0.000000 11 C 2.201438 1.321502 5.663122 11.335937 2.085608 12 C 2.431695 3.599831 3.369545 10.035487 3.470162 13 C 3.293630 4.409104 2.965398 10.001778 4.286427 14 C 4.606406 5.891174 2.475585 10.044272 5.723958 15 C 5.734117 6.925397 3.169159 10.357294 6.776805 16 C 4.710972 6.426970 1.304381 8.888126 5.982046 17 C 6.029225 8.036142 2.305425 7.756021 7.344992 18 C 5.241794 7.365748 1.377540 6.858431 6.547713 19 C 8.243916 10.390989 6.482209 1.162479 9.105293 20 C 5.630305 7.867242 2.461140 5.389748 6.854147 21 C 6.547511 8.799122 3.730692 4.829850 7.727920 22 C 7.270671 9.521425 4.875026 3.508336 8.343863 23 C 7.190450 9.401740 5.085705 2.591206 8.170586 24 C 6.363525 8.533085 4.248313 3.508902 7.345168 25 C 5.530870 7.727022 2.867739 4.831009 6.645784 26 C 4.018064 4.363500 4.421558 11.335335 4.647511 27 C 4.390306 4.473169 5.177619 11.501037 4.770018 28 C 5.474333 5.047070 6.526876 12.814207 5.615333 29 C 6.166004 5.501308 7.202012 13.905244 6.287924 30 C 5.907618 5.408148 6.683550 13.778294 6.194956 31 C 4.902422 4.858697 5.358717 12.559611 5.424179 32 H 2.100209 2.150289 6.357035 9.658254 1.081901 33 H 3.230214 2.148926 6.155791 12.279230 3.145715 34 H 3.253753 5.037964 1.905809 8.155871 4.394694 35 H 5.082964 6.123444 3.320575 10.941015 6.138304 36 H 6.899155 8.925823 3.349426 7.712847 8.199221 37 H 6.919702 9.125084 4.072030 5.633691 8.124460 38 H 8.104035 10.335655 5.833619 3.490935 9.145999 39 H 6.619788 8.676900 4.888203 3.492330 7.480835 40 H 5.115368 7.205853 2.520764 5.645355 6.206887 41 H 4.181880 4.544961 4.920270 10.692410 4.576209 42 H 7.113259 6.226649 8.275347 14.906680 7.112537 43 H 6.704504 6.077637 7.445163 14.691782 6.963772 44 H 3.259602 3.955543 4.080071 10.965208 4.116278 45 H 2.520742 4.186082 2.760426 9.208985 3.749353 46 H 5.634851 6.959454 2.985538 9.629254 6.662832 47 H 6.634153 7.914831 3.468608 10.540006 7.738673 48 H 6.076898 6.932244 4.175792 11.318424 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379858 1.552341 0.000000 14 C 4.787469 2.541636 1.563887 0.000000 15 C 5.883196 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965562 2.518998 1.503243 2.479218 17 C 7.206960 4.782684 4.811614 3.912247 4.669269 18 C 6.669447 4.379734 4.263877 3.667461 4.342943 19 C 10.374589 8.959125 8.918748 8.913584 9.256429 20 C 7.386209 5.359568 5.275995 4.929739 5.473919 21 C 8.379457 6.405389 6.522840 6.142213 6.763173 22 C 9.258945 7.483858 7.588424 7.339771 7.878720 23 C 9.256801 7.670970 7.619996 7.537286 7.927619 24 C 8.367894 6.824760 6.587834 6.593380 6.867879 25 C 7.390239 5.626463 5.332677 5.231821 5.558153 26 C 3.299743 2.514498 1.523586 2.534748 2.994842 27 C 3.724045 3.582628 2.532698 3.619726 3.661320 28 C 4.385387 4.722797 3.806959 4.766750 4.653909 29 C 4.687413 5.081948 4.350881 5.121833 5.093091 30 C 4.351605 4.392890 3.848361 4.420313 4.634196 31 C 3.660606 3.108408 2.562015 3.123685 3.613625 32 H 3.130601 4.456956 5.211543 6.628250 7.627544 33 H 1.081162 2.855912 3.585504 4.860573 5.904340 34 H 4.397174 2.661777 1.921872 2.470079 3.062065 35 H 4.899168 2.735812 2.167488 1.093491 2.153882 36 H 8.125455 5.740508 5.870898 4.948537 5.668866 37 H 8.625218 6.561863 6.816849 6.309132 7.040310 38 H 10.098633 8.346875 8.551284 8.271040 8.856998 39 H 8.615036 7.279941 6.928045 7.069127 7.210597 40 H 6.837130 5.136370 4.614020 4.607213 4.787239 41 H 4.018574 3.823987 2.724626 3.859938 3.813273 42 H 5.519594 6.129951 5.434746 6.172659 6.057182 43 H 4.996905 5.073696 4.697673 5.095515 5.347366 44 H 2.718989 1.091202 2.188457 2.810163 4.221126 45 H 3.299628 1.091391 2.176350 2.732539 4.175759 46 H 6.068712 4.220177 2.783012 2.168403 1.092503 47 H 6.834473 4.707049 3.511151 2.170145 1.092913 48 H 5.862978 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430719 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719461 3.025722 2.501354 3.715882 1.402402 22 C 5.975354 4.403165 3.772237 2.451087 2.423364 23 C 6.322718 5.203276 4.267237 1.428727 2.798543 24 C 5.541133 4.942211 3.762446 2.451167 2.423812 25 C 4.158056 3.762399 2.485252 3.716588 1.401812 26 C 3.860724 6.240622 5.749209 10.281033 6.755776 27 C 4.868255 7.229967 6.544741 10.512135 7.359893 28 C 6.122595 8.522754 7.897414 11.846397 8.739476 29 C 6.573670 8.983919 8.545614 12.897777 9.538760 30 C 5.869172 8.214642 7.958925 12.719580 9.088163 31 C 4.527889 6.852966 6.606903 11.479969 7.760441 32 H 6.768178 7.946696 7.060894 8.904377 7.157213 33 H 5.721259 7.616361 7.214075 11.287810 8.079117 34 H 2.423303 4.170785 3.155576 7.093362 3.768577 35 H 2.118879 4.261863 4.330363 9.796781 5.699575 36 H 3.489530 1.080632 2.215237 6.603773 2.939257 37 H 4.825944 2.737557 2.728299 4.581537 2.162646 38 H 6.862951 5.066131 4.646251 2.673963 3.406732 39 H 6.183333 5.881618 4.632053 2.674489 3.407301 40 H 3.779792 4.033582 2.685855 4.591070 2.151789 41 H 4.885021 7.125781 6.264782 9.746501 6.893094 42 H 7.638025 10.050813 9.622184 13.915207 10.609148 43 H 6.515042 8.776697 8.662097 13.614920 9.866109 44 H 3.376750 5.133178 5.001433 9.872566 6.121825 45 H 2.554185 3.920945 3.532058 8.118937 4.475656 46 H 2.763855 4.791719 4.182496 8.565486 5.078123 47 H 2.689339 4.480398 4.393019 9.430169 5.579010 48 H 3.434342 5.703698 5.399218 10.233775 6.521374 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029986 9.070172 9.021947 7.912598 6.702595 27 C 8.693278 9.599865 9.351833 8.128876 7.044985 28 C 10.076037 10.982768 10.710334 9.465547 8.406255 29 C 10.839050 11.845431 11.699234 10.509100 9.368455 30 C 10.323068 11.429474 11.446194 10.350729 9.120969 31 C 8.969722 10.100037 10.178263 9.135222 7.873591 32 H 7.940385 8.389211 8.111581 7.339934 6.831530 33 H 9.098765 10.063364 10.119607 9.214609 8.156776 34 H 5.101025 5.995365 5.840116 4.722214 3.528046 35 H 6.800806 8.069989 8.397428 7.540834 6.166302 36 H 2.928283 4.248908 5.272150 5.287072 4.290799 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873831 39 H 3.874317 3.410144 2.158115 1.084757 2.147940 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244102 9.036035 8.656755 7.381730 6.399166 42 H 11.916337 12.911667 12.736552 11.525840 10.407195 43 H 11.054665 12.213273 12.312947 11.263330 10.000932 44 H 7.088662 8.245760 8.555120 7.776986 6.541128 45 H 5.419315 6.518002 6.812323 6.091329 4.901693 46 H 6.433206 7.420197 7.299505 6.144453 4.914613 47 H 6.774037 7.930384 8.086424 7.124079 5.812634 48 H 7.825973 8.928238 8.927657 7.816067 6.534604 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616944 5.600274 6.417936 7.181048 7.194796 33 H 3.148158 3.671651 4.080253 4.070599 3.593794 34 H 3.193329 3.609409 4.993903 5.875523 5.631643 35 H 2.762260 4.039804 4.996901 5.053596 4.100527 36 H 7.294813 8.306222 9.593910 10.024527 9.210567 37 H 8.335463 9.139996 10.509792 11.159191 10.518754 38 H 10.049594 10.624859 12.009975 12.843261 12.381197 39 H 8.134069 8.165237 9.447507 10.583521 10.567215 40 H 5.881339 6.107116 7.445921 8.457183 8.301714 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741669 3.991349 4.929894 4.986188 4.051235 45 H 3.459953 4.486549 5.711443 6.135351 5.431483 46 H 3.321367 3.651461 4.732496 5.438038 5.221049 47 H 4.004022 4.723065 5.635193 5.956283 5.402151 48 H 2.662844 3.187464 3.923781 4.232156 3.844605 31 32 33 34 35 31 C 0.000000 32 H 6.462096 0.000000 33 H 3.094453 4.161893 0.000000 34 H 4.431155 5.026062 4.972643 0.000000 35 H 2.829461 7.117590 4.766383 3.474559 0.000000 36 H 7.850875 8.751914 8.539361 5.213387 5.205142 37 H 9.141980 8.403573 9.278433 5.631083 6.814900 38 H 11.035694 9.149484 10.906167 7.020005 8.938933 39 H 9.429217 7.386111 9.487710 5.010175 8.078578 40 H 7.113757 6.459492 7.565907 2.740045 5.624274 41 H 3.368894 5.262446 4.235593 3.170675 4.520370 42 H 3.389605 7.960961 4.837573 6.929717 6.060488 43 H 2.135754 7.984197 4.096512 6.552613 4.572658 44 H 2.806498 5.154002 2.676837 3.641810 2.556944 45 H 4.104424 4.599071 3.786383 2.555049 3.024816 46 H 4.246074 7.405863 6.245131 2.639465 3.062180 47 H 4.424370 8.587227 6.821981 3.870937 2.512267 48 H 3.062520 7.870428 5.725289 3.736985 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305440 0.000000 38 H 4.707931 2.456661 0.000000 39 H 6.301649 4.959094 4.305496 0.000000 40 H 4.763471 4.299950 4.958049 2.472599 0.000000 41 H 8.202800 8.801677 10.082794 7.316157 5.416159 42 H 11.087530 12.242319 13.914803 11.558739 9.475764 43 H 9.723453 11.167162 13.133771 11.532031 9.223407 44 H 6.023837 7.103713 9.055110 8.290363 6.096552 45 H 4.826083 5.525944 7.338703 6.660672 4.587146 46 H 5.803128 6.868258 8.444881 6.372270 4.036941 47 H 5.371106 6.958202 8.858552 7.544059 5.157594 48 H 6.700433 8.105725 9.917347 8.081547 5.697118 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477587 5.986169 4.529490 0.000000 45 H 4.562588 7.194357 6.082837 1.772392 0.000000 46 H 3.490527 6.393199 6.056324 4.762124 4.404013 47 H 4.891517 6.870244 5.982044 4.903847 4.822665 48 H 3.550624 5.129051 4.541979 4.412030 4.736150 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303351 0.0724276 0.0656464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9580359287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000069 0.000007 -0.000002 Rot= 1.000000 -0.000000 -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 4.00D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2030 957. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000029 0.000000522 0.000000301 2 9 0.000000297 0.000001091 0.000000678 3 9 -0.000000378 0.000000494 -0.000000021 4 8 -0.000000047 -0.000000000 -0.000000206 5 7 0.000000329 -0.000000380 0.000000485 6 7 0.000000800 -0.000000481 0.000000393 7 7 0.000001035 -0.000000666 0.000000760 8 7 -0.000000150 0.000000072 -0.000000274 9 7 -0.000000507 -0.000001916 -0.000001184 10 6 0.000000807 -0.000000507 0.000000042 11 6 0.000001116 0.000000205 0.000000556 12 6 0.000000472 0.000000089 0.000000332 13 6 0.000000007 0.000000366 0.000000184 14 6 -0.000000130 0.000000699 0.000000135 15 6 -0.000000540 0.000000769 -0.000000035 16 6 -0.000000115 0.000000258 0.000000060 17 6 -0.000000208 0.000000104 0.000000003 18 6 -0.000000286 -0.000000027 -0.000000163 19 6 -0.000000255 -0.000001867 -0.000000828 20 6 -0.000000216 -0.000000578 -0.000000276 21 6 -0.000000128 -0.000000740 -0.000000262 22 6 -0.000000113 -0.000001098 -0.000000567 23 6 -0.000000412 -0.000001246 -0.000000776 24 6 -0.000000470 -0.000001175 -0.000000766 25 6 -0.000000323 -0.000000808 -0.000000624 26 6 -0.000000047 0.000000572 0.000000305 27 6 -0.000000038 0.000000347 -0.000000047 28 6 -0.000000184 0.000000662 0.000000038 29 6 -0.000000015 0.000000999 0.000000437 30 6 0.000000221 0.000001119 0.000000496 31 6 0.000000064 0.000000992 0.000000360 32 1 0.000000810 -0.000001064 0.000000218 33 1 0.000000721 0.000000272 0.000000618 34 1 -0.000000153 -0.000000199 -0.000000015 35 1 -0.000000025 0.000000904 0.000000330 36 1 0.000000040 0.000000170 0.000000008 37 1 0.000000078 -0.000000525 -0.000000196 38 1 -0.000000038 -0.000001209 -0.000000525 39 1 -0.000000577 -0.000001291 -0.000000919 40 1 -0.000000495 -0.000000595 -0.000000610 41 1 -0.000000255 0.000000106 -0.000000114 42 1 -0.000000046 0.000001131 0.000000437 43 1 0.000000262 0.000001404 0.000000746 44 1 0.000000548 0.000000482 0.000000551 45 1 0.000000460 -0.000000003 0.000000387 46 1 -0.000000683 0.000000543 -0.000000288 47 1 -0.000000686 0.000000987 -0.000000114 48 1 -0.000000575 0.000001017 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000081 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 3.96D-11 DEPred=-1.73D-11 R=-2.29D+00 Trust test=-2.29D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.37090537D-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= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84685 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85928 -0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A24 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A27 1.94611 0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A72 2.06979 -0.00000 0.00000 0.00000 0.00000 2.06979 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A77 2.11983 -0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27974 -0.00000 0.00000 -0.00002 -0.00002 1.27972 D6 -0.82492 0.00000 0.00000 -0.00002 -0.00002 -0.82494 D7 -2.92423 -0.00000 0.00000 -0.00002 -0.00002 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D9 3.11118 -0.00000 0.00000 -0.00000 -0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13408 0.00000 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0.00081 D121 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.471153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976600 6.695409 2 9 0 -1.994687 10.815165 2.800207 3 9 0 2.387073 9.360052 -0.035988 4 8 0 1.081028 8.426369 4.479684 5 7 0 1.111803 11.204117 5.090502 6 7 0 2.122534 10.931618 5.940640 7 7 0 2.691112 12.623238 4.552762 8 7 0 -0.489732 7.380857 6.490451 9 7 0 3.765554 4.212402 11.970367 10 6 0 3.042680 11.807398 5.578813 11 6 0 1.467803 12.209642 4.272014 12 6 0 -0.110351 10.433923 5.116222 13 6 0 -0.055252 9.193676 4.184280 14 6 0 -1.352910 8.342859 4.379053 15 6 0 -1.366169 7.118965 3.456154 16 6 0 -1.476046 7.894196 5.808486 17 6 0 -2.183972 7.277331 8.050521 18 6 0 -0.864701 7.031774 7.769183 19 6 0 2.980438 4.692456 11.260087 20 6 0 0.122871 6.437169 8.679373 21 6 0 -0.115373 6.360309 10.059252 22 6 0 0.815483 5.786674 10.908687 23 6 0 2.015182 5.282140 10.387267 24 6 0 2.268682 5.360134 9.011570 25 6 0 1.328041 5.933133 8.170859 26 6 0 0.069020 9.646632 2.734900 27 6 0 1.185419 9.289386 1.978349 28 6 0 1.299988 9.719858 0.665844 29 6 0 0.336211 10.505685 0.054443 30 6 0 -0.782278 10.869058 0.796890 31 6 0 -0.894949 10.438605 2.108471 32 1 0 4.000109 11.862355 6.079630 33 1 0 0.813068 12.606175 3.508472 34 1 0 0.897906 7.979753 5.329475 35 1 0 -2.211511 8.977337 4.142490 36 1 0 -2.733967 7.069974 8.957315 37 1 0 -1.029251 6.767004 10.479612 38 1 0 0.623773 5.734185 11.974936 39 1 0 3.197057 4.969483 8.608819 40 1 0 1.518882 5.987215 7.104924 41 1 0 1.958321 8.675348 2.423471 42 1 0 0.459794 10.823388 -0.974715 43 1 0 -1.569047 11.481954 0.371100 44 1 0 -0.941549 11.084399 4.839251 45 1 0 -0.251315 10.109623 6.148739 46 1 0 -0.485297 6.498878 3.638140 47 1 0 -2.260645 6.517200 3.635738 48 1 0 -1.365692 7.427319 2.407817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916359 0.000000 3 F 8.710051 5.418596 0.000000 4 O 4.634438 4.241110 4.792580 0.000000 5 N 5.441400 3.879048 5.595336 2.844280 0.000000 6 N 5.931249 5.179517 6.185458 3.081461 1.348543 7 N 7.626803 5.319520 5.638923 4.495712 2.190271 8 N 2.553702 5.260919 7.401867 2.757456 4.375167 9 N 9.342804 12.683403 13.135870 9.004139 10.161645 10 C 7.211657 5.837829 6.159977 4.060482 2.081029 11 C 6.590659 4.012433 5.246342 3.808658 1.344522 12 C 4.083924 3.009982 5.825427 2.419677 1.444825 13 C 4.031224 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002821 5.874925 2.437448 3.842884 15 C 3.712543 3.806206 5.595030 2.957311 5.049743 16 C 1.734623 4.225021 7.157535 2.930452 4.262399 17 C 1.713046 6.333869 9.519654 4.973066 5.919754 18 C 2.540638 6.346782 8.770155 4.068360 5.337634 19 C 8.183164 11.567585 12.236823 7.970177 9.162822 20 C 3.979675 7.629908 9.467174 4.744720 6.048287 21 C 4.695248 8.721886 10.824720 6.068900 7.046766 22 C 6.069246 9.946367 11.620019 6.954895 7.955361 23 C 6.759227 10.210627 11.198747 6.757096 7.996351 24 C 6.292589 9.301329 9.893011 5.599134 7.131990 25 C 4.977813 7.982397 8.956431 4.461167 6.108897 26 C 5.260882 2.372472 3.623992 2.357430 3.010318 27 C 6.418402 3.621675 2.346598 2.648089 3.654738 28 C 7.588179 4.075548 1.343050 4.033167 4.670764 29 C 7.835394 3.614981 2.350891 4.945813 5.143077 30 C 6.922495 2.342247 3.607710 4.796000 4.704775 31 C 5.602188 1.352672 4.066159 3.684594 3.674992 32 H 7.999003 6.912945 6.801779 4.784022 3.123134 33 H 6.771968 3.404827 5.057471 4.299516 2.134907 34 H 4.096824 4.775339 5.736814 0.977314 3.240275 35 H 2.843565 2.286121 6.225201 3.355306 4.111166 36 H 2.447720 7.244513 10.599482 6.036817 6.843488 37 H 4.419106 8.734583 11.356629 6.573119 7.301684 38 H 6.765909 10.809642 12.669587 7.977201 8.806461 39 H 7.118193 9.739927 9.729639 5.785965 7.456373 40 H 4.921998 7.361036 7.944961 3.610134 5.607109 41 H 6.555293 4.510767 2.588742 2.249366 3.771514 42 H 8.869092 4.502731 2.595567 5.990168 6.112031 43 H 7.364217 2.554670 4.507669 5.765411 5.434786 44 H 4.146814 2.310690 6.149883 3.359350 2.072128 45 H 3.494282 3.840548 6.765634 2.719232 2.043495 46 H 4.204403 4.648735 5.471385 2.622364 5.176809 47 H 3.462203 4.386497 6.569982 3.940044 5.954572 48 H 4.608834 3.468012 4.877590 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442311 6.430783 0.000000 9 N 9.176328 11.265765 7.627322 0.000000 10 C 1.320824 1.357194 5.736138 9.952812 0.000000 11 C 2.201438 1.321502 5.663088 11.335791 2.085608 12 C 2.431695 3.599831 3.369518 10.035401 3.470162 13 C 3.293629 4.409103 2.965386 10.001740 4.286425 14 C 4.606402 5.891174 2.475586 10.044271 5.723954 15 C 5.734112 6.925395 3.169178 10.357341 6.776801 16 C 4.710964 6.426966 1.304380 8.888124 5.982038 17 C 6.029213 8.036137 2.305426 7.756020 7.344980 18 C 5.241748 7.365707 1.377540 6.858430 6.547665 19 C 8.243765 10.390824 6.482207 1.162478 9.105116 20 C 5.630221 7.867162 2.461140 5.389747 6.854058 21 C 6.547370 8.798981 3.730683 4.829851 7.727768 22 C 7.270510 9.521259 4.875019 3.508335 8.343684 23 C 7.190314 9.401598 5.085703 2.591206 8.170433 24 C 6.363443 8.533000 4.248318 3.508902 7.345073 25 C 5.530818 7.726972 2.867747 4.831009 6.645726 26 C 4.018069 4.363505 4.421550 11.335302 4.647516 27 C 4.390315 4.473174 5.177613 11.501012 4.770025 28 C 5.474342 5.047076 6.526873 12.814185 5.615342 29 C 6.166010 5.501314 7.202009 13.905217 6.287932 30 C 5.907623 5.408157 6.683545 13.778260 6.194963 31 C 4.902427 4.858705 5.358710 12.559574 5.424185 32 H 2.100209 2.150289 6.356986 9.658033 1.081901 33 H 3.230214 2.148926 6.155765 12.279099 3.145715 34 H 3.253728 5.037939 1.905802 8.155844 4.394666 35 H 5.082963 6.123450 3.320572 10.941005 6.138305 36 H 6.899147 8.925823 3.349426 7.712845 8.199214 37 H 6.919540 9.124918 4.072014 5.633693 8.124286 38 H 8.103846 10.335454 5.833609 3.490935 9.145786 39 H 6.619731 8.676839 4.888212 3.492329 7.480765 40 H 5.115376 7.205862 2.520782 5.645355 6.206891 41 H 4.181889 4.544963 4.920264 10.692390 4.576215 42 H 7.113266 6.226655 8.275344 14.906654 7.112545 43 H 6.704507 6.077646 7.445158 14.691745 6.963779 44 H 3.259602 3.955544 4.080052 10.965126 4.116280 45 H 2.520742 4.186082 2.760393 9.208898 3.749354 46 H 5.634845 6.959446 2.985563 9.629315 6.662823 47 H 6.634148 7.914830 3.468634 10.540076 7.738668 48 H 6.076897 6.932245 4.175808 11.318469 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379858 1.552341 0.000000 14 C 4.787472 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445188 2.965564 2.518998 1.503243 2.479218 17 C 7.206960 4.782687 4.811616 3.912249 4.669271 18 C 6.669414 4.379711 4.263867 3.667461 4.342959 19 C 10.374455 8.959046 8.918713 8.913583 9.256474 20 C 7.386143 5.359523 5.275976 4.929740 5.473948 21 C 8.379336 6.405303 6.522797 6.142203 6.763205 22 C 9.258805 7.483765 7.588378 7.339763 7.878759 23 C 9.256686 7.670898 7.619965 7.537285 7.927659 24 C 8.367829 6.824725 6.587825 6.593389 6.867916 25 C 7.390202 5.626446 5.332678 5.231832 5.558184 26 C 3.299748 2.514497 1.523586 2.534748 2.994842 27 C 3.724048 3.582629 2.532698 3.619725 3.661316 28 C 4.385390 4.722796 3.806959 4.766751 4.653909 29 C 4.687417 5.081946 4.350881 5.121836 5.093094 30 C 4.351611 4.392887 3.848361 4.420317 4.634201 31 C 3.660613 3.108405 2.562015 3.123688 3.613629 32 H 3.130600 4.456956 5.211541 6.628245 7.627537 33 H 1.081163 2.855913 3.585505 4.860580 5.904345 34 H 4.397155 2.661769 1.921872 2.470085 3.062078 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125460 5.740515 5.870902 4.948538 5.668866 37 H 8.625072 6.561755 6.816789 6.309111 7.040337 38 H 10.098462 8.346762 8.551227 8.271027 8.857038 39 H 8.614993 7.279924 6.928049 7.069143 7.210635 40 H 6.837147 5.136394 4.614049 4.607235 4.787264 41 H 4.018575 3.823989 2.724626 3.859935 3.813266 42 H 5.519597 6.129948 5.434746 6.172662 6.057186 43 H 4.996911 5.073692 4.697673 5.095520 5.347373 44 H 2.718990 1.091202 2.188457 2.810168 4.221129 45 H 3.299628 1.091391 2.176350 2.732536 4.175758 46 H 6.068709 4.220177 2.783010 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862980 4.236863 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719454 3.025729 2.501354 3.715883 1.402402 22 C 5.975349 4.403169 3.772237 2.451087 2.423364 23 C 6.322716 5.203274 4.267236 1.428727 2.798541 24 C 5.541137 4.942205 3.762445 2.451167 2.423812 25 C 4.158062 3.762392 2.485251 3.716588 1.401812 26 C 3.860725 6.240624 5.749202 10.281003 6.755762 27 C 4.868255 7.229968 6.544736 10.512113 7.359883 28 C 6.122596 8.522756 7.897411 11.846378 8.739468 29 C 6.573672 8.983922 8.545611 12.897753 9.538750 30 C 5.869176 8.214647 7.958921 12.719549 9.088151 31 C 4.527893 6.852970 6.606896 11.479936 7.760426 32 H 6.768167 7.946680 7.060841 8.904174 7.157115 33 H 5.721264 7.616367 7.214050 11.287691 8.079061 34 H 2.423308 4.170787 3.155571 7.093336 3.768563 35 H 2.118880 4.261864 4.330360 9.796772 5.699571 36 H 3.489531 1.080632 2.215236 6.603770 2.939254 37 H 4.825930 2.737572 2.728297 4.581539 2.162645 38 H 6.862943 5.066139 4.646251 2.673963 3.406732 39 H 6.183340 5.881610 4.632052 2.674488 3.407301 40 H 3.779804 4.033570 2.685854 4.591071 2.151789 41 H 4.885019 7.125780 6.264777 9.746483 6.893086 42 H 7.638028 10.050816 9.622182 13.915184 10.609140 43 H 6.515047 8.776702 8.662092 13.614887 9.866096 44 H 3.376759 5.133190 5.001417 9.872490 6.121787 45 H 2.554184 3.920946 3.532029 8.118854 4.475605 46 H 2.763856 4.791721 4.182516 8.565544 5.078160 47 H 2.689340 4.480400 4.393042 9.430235 5.579051 48 H 3.434342 5.703700 5.399231 10.233817 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427504 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029947 9.070130 9.021921 7.912595 6.702601 27 C 8.693247 9.599832 9.351814 8.128879 7.044995 28 C 10.076007 10.982736 10.710318 9.465553 8.406267 29 C 10.839016 11.845394 11.699214 10.509104 9.368466 30 C 10.323029 11.429431 11.446168 10.350728 9.120977 31 C 8.969680 10.099992 10.178235 9.135218 7.873596 32 H 7.940220 8.389013 8.111406 7.339822 6.831461 33 H 9.098657 10.063239 10.119505 9.214554 8.156748 34 H 5.100992 5.995331 5.840093 4.722208 3.528049 35 H 6.800787 8.069972 8.397420 7.540838 6.166309 36 H 2.928297 4.248918 5.272146 5.287059 4.290785 37 H 1.085024 2.132649 3.388498 3.874376 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244074 9.036006 8.656740 7.381736 6.399177 42 H 11.916304 12.911632 12.736534 11.525845 10.407208 43 H 11.054624 12.213228 12.312920 11.263329 10.000939 44 H 7.088582 8.245671 8.555054 7.776955 6.541116 45 H 5.419220 6.517901 6.812247 6.091291 4.901673 46 H 6.433251 7.420249 7.299559 6.144500 4.914651 47 H 6.774093 7.930448 8.086483 7.124126 5.812669 48 H 7.825999 8.928271 8.927694 7.816104 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380246 2.723145 2.395681 1.385001 32 H 5.616949 5.600282 6.417946 7.181057 7.194804 33 H 3.148162 3.671651 4.080252 4.070598 3.593798 34 H 3.193330 3.609411 4.993905 5.875525 5.631646 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294817 8.306223 9.593913 10.024531 9.210574 37 H 8.335408 9.139948 10.509745 11.159138 10.518695 38 H 10.049540 10.624813 12.009930 12.843210 12.381140 39 H 8.134080 8.165255 9.447528 10.583540 10.567229 40 H 5.881372 6.107151 7.445957 8.457219 8.301748 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986178 4.051225 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732494 5.438039 5.221052 47 H 4.004022 4.723062 5.635193 5.956287 5.402157 48 H 2.662843 3.187460 3.923780 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462102 0.000000 33 H 3.094461 4.161893 0.000000 34 H 4.431157 5.026032 4.972629 0.000000 35 H 2.829465 7.117589 4.766396 3.474563 0.000000 36 H 7.850881 8.751901 8.539372 5.213389 5.205145 37 H 9.141920 8.403387 9.278300 5.631040 6.814868 38 H 11.035634 9.149249 10.906012 7.019963 8.938909 39 H 9.429228 7.386026 9.487677 5.010181 8.078589 40 H 7.113789 6.459488 7.565928 2.740079 5.624294 41 H 3.368894 5.262453 4.235591 3.170677 4.520368 42 H 3.389605 7.960971 4.837572 6.929720 6.060492 43 H 2.135754 7.984205 4.096517 6.552615 4.572663 44 H 2.806490 5.154003 2.676837 3.641805 2.556950 45 H 4.104420 4.599071 3.786383 2.555044 3.024811 46 H 4.246076 7.405851 6.245130 2.639480 3.062180 47 H 4.424375 8.587220 6.821989 3.870950 2.512267 48 H 3.062524 7.870425 5.725294 3.736997 2.475289 36 37 38 39 40 36 H 0.000000 37 H 2.305480 0.000000 38 H 4.707950 2.456664 0.000000 39 H 6.301631 4.959095 4.305496 0.000000 40 H 4.763449 4.299950 4.958050 2.472600 0.000000 41 H 8.202799 8.801634 10.082755 7.316177 5.416195 42 H 11.087536 12.242267 13.914753 11.558760 9.475801 43 H 9.723461 11.167101 13.133710 11.532044 9.223440 44 H 6.023854 7.103609 9.055000 8.290350 6.096579 45 H 4.826088 5.525825 7.338583 6.660653 4.587170 46 H 5.803127 6.868297 8.444936 6.372317 4.036969 47 H 5.371105 6.958257 8.858623 7.544102 5.157611 48 H 6.700433 8.105744 9.917381 8.081588 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529479 0.000000 45 H 4.562593 7.194355 6.082831 1.772392 0.000000 46 H 3.490518 6.393201 6.056329 4.762126 4.404014 47 H 4.891510 6.870249 5.982053 4.903852 4.822664 48 H 3.550617 5.129055 4.541986 4.412030 4.736148 46 47 48 46 H 0.000000 47 H 1.775445 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303345 0.0724284 0.0656466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600760067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000112 -0.000011 0.000002 Rot= 1.000000 0.000000 0.000001 -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 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2615 2495. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000000660 0.000000174 2 9 0.000000302 0.000001050 0.000000640 3 9 -0.000000306 0.000000468 -0.000000055 4 8 -0.000000181 -0.000000033 0.000000024 5 7 0.000000831 0.000000178 0.000000305 6 7 0.000000653 -0.000000707 0.000000274 7 7 0.000000718 -0.000000327 0.000000354 8 7 -0.000000157 -0.000000026 0.000000029 9 7 -0.000000407 -0.000002104 -0.000001075 10 6 0.000000817 -0.000000786 0.000000520 11 6 0.000000728 -0.000000157 0.000000416 12 6 0.000000326 0.000000212 0.000000467 13 6 0.000000121 0.000000221 0.000000213 14 6 -0.000000179 0.000000489 0.000000096 15 6 -0.000000554 0.000000803 -0.000000174 16 6 -0.000000116 0.000000633 0.000000062 17 6 0.000000072 0.000000238 0.000000045 18 6 -0.000000095 -0.000000221 -0.000000142 19 6 -0.000000422 -0.000001674 -0.000000974 20 6 -0.000000185 -0.000000510 -0.000000411 21 6 -0.000000078 -0.000000695 -0.000000429 22 6 -0.000000277 -0.000001070 -0.000000498 23 6 -0.000000282 -0.000001361 -0.000000769 24 6 -0.000000384 -0.000001078 -0.000000816 25 6 -0.000000460 -0.000000675 -0.000000546 26 6 0.000000039 0.000000553 0.000000181 27 6 -0.000000207 0.000000470 0.000000102 28 6 -0.000000154 0.000000630 0.000000161 29 6 -0.000000061 0.000000953 0.000000334 30 6 0.000000102 0.000001147 0.000000538 31 6 0.000000261 0.000000873 0.000000520 32 1 0.000000957 -0.000001026 0.000000290 33 1 0.000000935 0.000000165 0.000000791 34 1 -0.000000194 0.000000007 -0.000000326 35 1 -0.000000009 0.000000863 0.000000337 36 1 -0.000000075 0.000000089 0.000000028 37 1 0.000000024 -0.000000635 -0.000000181 38 1 -0.000000087 -0.000001306 -0.000000529 39 1 -0.000000570 -0.000001303 -0.000000935 40 1 -0.000000459 -0.000000615 -0.000000532 41 1 -0.000000265 0.000000172 -0.000000135 42 1 -0.000000055 0.000001148 0.000000389 43 1 0.000000235 0.000001407 0.000000710 44 1 0.000000617 0.000000396 0.000000629 45 1 0.000000469 0.000000032 0.000000322 46 1 -0.000000688 0.000000526 -0.000000290 47 1 -0.000000671 0.000000987 -0.000000111 48 1 -0.000000572 0.000000940 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000060 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= -2.46D-11 DEPred=-4.47D-11 R= 5.49D-01 Trust test= 5.49D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-7.61090653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56640 0.43360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 -0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 -0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 0.00000 -0.00000 0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 -0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 0.00000 -0.00000 0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 -0.00000 0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 -0.00000 0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 -0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 -0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 -0.00000 0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 -0.00000 0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 -0.00000 0.00000 0.00000 2.77558 R32 2.69990 0.00000 -0.00000 0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 -0.00000 0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 -0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 -0.00000 0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 -0.00000 0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.214350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976629 6.695423 2 9 0 -1.994689 10.815160 2.800201 3 9 0 2.387073 9.360040 -0.035990 4 8 0 1.081032 8.426380 4.479690 5 7 0 1.111803 11.204131 5.090490 6 7 0 2.122534 10.931642 5.940631 7 7 0 2.691109 12.623252 4.552739 8 7 0 -0.489727 7.380865 6.490460 9 7 0 3.765539 4.212357 11.970361 10 6 0 3.042677 11.807421 5.578798 11 6 0 1.467801 12.209650 4.271993 12 6 0 -0.110349 10.433935 5.116217 13 6 0 -0.055249 9.193684 4.184282 14 6 0 -1.352905 8.342865 4.379061 15 6 0 -1.366163 7.118965 3.456169 16 6 0 -1.476040 7.894210 5.808497 17 6 0 -2.183965 7.277354 8.050533 18 6 0 -0.864697 7.031785 7.769193 19 6 0 2.980427 4.692422 11.260083 20 6 0 0.122871 6.437169 8.679379 21 6 0 -0.115387 6.360271 10.059253 22 6 0 0.815464 5.786625 10.908685 23 6 0 2.015175 5.282118 10.387267 24 6 0 2.268691 5.360149 9.011575 25 6 0 1.328054 5.933158 8.170867 26 6 0 0.069021 9.646631 2.734899 27 6 0 1.185421 9.289384 1.978349 28 6 0 1.299987 9.719848 0.665841 29 6 0 0.336207 10.505668 0.054436 30 6 0 -0.782282 10.869044 0.796882 31 6 0 -0.894950 10.438598 2.108466 32 1 0 4.000107 11.862386 6.079615 33 1 0 0.813066 12.606175 3.508448 34 1 0 0.897910 7.979765 5.329480 35 1 0 -2.211508 8.977341 4.142494 36 1 0 -2.733960 7.070003 8.957328 37 1 0 -1.029276 6.766942 10.479613 38 1 0 0.623742 5.734106 11.974930 39 1 0 3.197074 4.969518 8.608825 40 1 0 1.518906 5.987268 7.104935 41 1 0 1.958324 8.675351 2.423474 42 1 0 0.459788 10.823366 -0.974724 43 1 0 -1.569053 11.481935 0.371089 44 1 0 -0.941550 11.084408 4.839245 45 1 0 -0.251310 10.109640 6.148736 46 1 0 -0.485290 6.498880 3.638158 47 1 0 -2.260638 6.517200 3.635757 48 1 0 -1.365687 7.427313 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916353 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441392 3.879048 5.595336 2.844280 0.000000 6 N 5.931242 5.179517 6.185460 3.081463 1.348543 7 N 7.626795 5.319519 5.638920 4.495711 2.190271 8 N 2.553702 5.260922 7.401868 2.757459 4.375177 9 N 9.342805 12.683417 13.135877 9.004150 10.161685 10 C 7.211649 5.837829 6.159978 4.060484 2.081029 11 C 6.590651 4.012432 5.246337 3.808656 1.344522 12 C 4.083916 3.009983 5.825427 2.419677 1.444825 13 C 4.031220 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874925 2.437447 3.842884 15 C 3.712547 3.806205 5.595030 2.957312 5.049743 16 C 1.734623 4.225019 7.157535 2.930452 4.262398 17 C 1.713046 6.333868 9.519654 4.973066 5.919757 18 C 2.540638 6.346785 8.770156 4.068363 5.337646 19 C 8.183165 11.567598 12.236830 7.970187 9.162860 20 C 3.979676 7.629915 9.467177 4.744726 6.048309 21 C 4.695248 8.721906 10.824733 6.068916 7.046814 22 C 6.069246 9.946388 11.620032 6.954912 7.955412 23 C 6.759228 10.210638 11.198752 6.757105 7.996385 24 C 6.292591 9.301329 9.893006 5.599132 7.132000 25 C 4.977814 7.982394 8.956424 4.461161 6.108899 26 C 5.260879 2.372472 3.623992 2.357430 3.010317 27 C 6.418401 3.621675 2.346598 2.648090 3.654737 28 C 7.588177 4.075548 1.343050 4.033168 4.670763 29 C 7.835391 3.614981 2.350891 4.945814 5.143076 30 C 6.922491 2.342247 3.607710 4.796000 4.704775 31 C 5.602184 1.352672 4.066159 3.684594 3.674992 32 H 7.998996 6.912945 6.801782 4.784025 3.123134 33 H 6.771960 3.404825 5.057462 4.299512 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240279 35 H 2.843564 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244511 10.599482 6.036818 6.843489 37 H 4.419105 8.734613 11.356650 6.573143 7.301747 38 H 6.765908 10.809669 12.669607 7.977222 8.806526 39 H 7.118195 9.739920 9.729625 5.785956 7.456369 40 H 4.922001 7.361021 7.944943 3.610113 5.607084 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112031 43 H 7.364212 2.554670 4.507669 5.765411 5.434787 44 H 4.146803 2.310692 6.149885 3.359350 2.072128 45 H 3.494274 3.840549 6.765634 2.719231 2.043495 46 H 4.204407 4.648734 5.471386 2.622364 5.176810 47 H 3.462209 4.386495 6.569983 3.940044 5.954572 48 H 4.608837 3.468012 4.877591 3.358151 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442324 6.430793 0.000000 9 N 9.176377 11.265818 7.627323 0.000000 10 C 1.320824 1.357194 5.736149 9.952869 0.000000 11 C 2.201439 1.321502 5.663097 11.335835 2.085608 12 C 2.431695 3.599831 3.369526 10.035429 3.470162 13 C 3.293631 4.409102 2.965390 10.001753 4.286426 14 C 4.606403 5.891173 2.475586 10.044272 5.723955 15 C 5.734114 6.925394 3.169172 10.357326 6.776802 16 C 4.710964 6.426966 1.304381 8.888125 5.982039 17 C 6.029216 8.036139 2.305425 7.756021 7.344983 18 C 5.241762 7.365719 1.377540 6.858431 6.547679 19 C 8.243811 10.390873 6.482208 1.162479 9.105169 20 C 5.630247 7.867186 2.461140 5.389747 6.854085 21 C 6.547425 8.799036 3.730687 4.829850 7.727826 22 C 7.270570 9.521321 4.875022 3.508336 8.343749 23 C 7.190356 9.401641 5.085704 2.591206 8.170479 24 C 6.363457 8.533013 4.248316 3.508902 7.345089 25 C 5.530822 7.726973 2.867743 4.831009 6.645730 26 C 4.018070 4.363503 4.421553 11.335314 4.647516 27 C 4.390316 4.473171 5.177616 11.501022 4.770026 28 C 5.474344 5.047073 6.526875 12.814194 5.615343 29 C 6.166012 5.501313 7.202011 13.905227 6.287934 30 C 5.907625 5.408156 6.683547 13.778272 6.194964 31 C 4.902428 4.858704 5.358713 12.559587 5.424186 32 H 2.100209 2.150289 6.356999 9.658098 1.081901 33 H 3.230214 2.148926 6.155772 12.279139 3.145715 34 H 3.253735 5.037942 1.905805 8.155854 4.394672 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899149 8.925825 3.349426 7.712847 8.199216 37 H 6.919609 9.124991 4.072022 5.633692 8.124360 38 H 8.103920 10.335534 5.833614 3.490935 9.145869 39 H 6.619730 8.676835 4.888208 3.492330 7.480764 40 H 5.115350 7.205834 2.520774 5.645355 6.206864 41 H 4.181890 4.544960 4.920266 10.692399 4.576216 42 H 7.113268 6.226654 8.275346 14.906664 7.112547 43 H 6.704509 6.077646 7.445160 14.691758 6.963780 44 H 3.259601 3.955545 4.080059 10.965153 4.116279 45 H 2.520740 4.186082 2.760404 9.208927 3.749353 46 H 5.634847 6.959446 2.985555 9.629295 6.662825 47 H 6.634150 7.914829 3.468626 10.540053 7.738669 48 H 6.076899 6.932244 4.175803 11.318455 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379856 1.552341 0.000000 14 C 4.787470 2.541637 1.563887 0.000000 15 C 5.883196 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206962 4.782688 4.811616 3.912248 4.669269 18 C 6.669425 4.379720 4.263871 3.667461 4.342953 19 C 10.374496 8.959073 8.918725 8.913584 9.256459 20 C 7.386164 5.359539 5.275983 4.929740 5.473938 21 C 8.379385 6.405340 6.522816 6.142208 6.763193 22 C 9.258858 7.483803 7.588398 7.339767 7.878745 23 C 9.256721 7.670923 7.619976 7.537286 7.927646 24 C 8.367838 6.824731 6.587825 6.593386 6.867906 25 C 7.390202 5.626445 5.332674 5.231828 5.558176 26 C 3.299744 2.514497 1.523586 2.534748 2.994842 27 C 3.724043 3.582629 2.532698 3.619725 3.661317 28 C 4.385386 4.722797 3.806959 4.766751 4.653909 29 C 4.687413 5.081946 4.350881 5.121835 5.093094 30 C 4.351608 4.392888 3.848361 4.420316 4.634200 31 C 3.660611 3.108406 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628246 7.627540 33 H 1.081162 2.855913 3.585501 4.860577 5.904341 34 H 4.397156 2.661771 1.921872 2.470082 3.062074 35 H 4.899174 2.735813 2.167488 1.093491 2.153882 36 H 8.125462 5.740515 5.870902 4.948538 5.668864 37 H 8.625138 6.561805 6.816818 6.309121 7.040325 38 H 10.098532 8.346810 8.551252 8.271033 8.857023 39 H 8.614987 7.279919 6.928042 7.069136 7.210626 40 H 6.837120 5.136373 4.614031 4.607226 4.787260 41 H 4.018570 3.823989 2.724626 3.859936 3.813268 42 H 5.519594 6.129948 5.434746 6.172661 6.057185 43 H 4.996910 5.073692 4.697673 5.095519 5.347372 44 H 2.718992 1.091202 2.188457 2.810167 4.221129 45 H 3.299629 1.091391 2.176350 2.732537 4.175758 46 H 6.068707 4.220177 2.783011 2.168403 1.092503 47 H 6.834474 4.707050 3.511151 2.170146 1.092913 48 H 5.862978 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719457 3.025725 2.501354 3.715883 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541135 4.942208 3.762445 2.451167 2.423812 25 C 4.158059 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749205 10.281014 6.755767 27 C 4.868255 7.229968 6.544738 10.512122 7.359887 28 C 6.122596 8.522756 7.897413 11.846386 8.739472 29 C 6.573672 8.983922 8.545613 12.897762 9.538755 30 C 5.869175 8.214646 7.958923 12.719560 9.088156 31 C 4.527892 6.852969 6.606899 11.479948 7.760432 32 H 6.768168 7.946684 7.060856 8.904234 7.157143 33 H 5.721262 7.616368 7.214059 11.287728 8.079080 34 H 2.423306 4.170787 3.155573 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603772 2.939255 37 H 4.825936 2.737564 2.728298 4.581538 2.162645 38 H 6.862947 5.066135 4.646251 2.673963 3.406732 39 H 6.183337 5.881614 4.632053 2.674489 3.407301 40 H 3.779799 4.033576 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746491 6.893090 42 H 7.638027 10.050815 9.622183 13.915193 10.609144 43 H 6.515046 8.776701 8.662095 13.614898 9.866101 44 H 3.376757 5.133189 5.001425 9.872515 6.121801 45 H 2.554184 3.920948 3.532041 8.118882 4.475624 46 H 2.763856 4.791719 4.182509 8.565526 5.078147 47 H 2.689340 4.480397 4.393033 9.430214 5.579036 48 H 3.434342 5.703698 5.399227 10.233804 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029965 9.070148 9.021931 7.912593 6.702596 27 C 8.693262 9.599848 9.351822 8.128876 7.044989 28 C 10.076022 10.982752 10.710325 9.465549 8.406260 29 C 10.839032 11.845411 11.699222 10.509100 9.368460 30 C 10.323047 11.429449 11.446178 10.350726 9.120972 31 C 8.969698 10.100011 10.178245 9.135217 7.873591 32 H 7.940282 8.389084 8.111458 7.339841 6.831467 33 H 9.098703 10.063288 10.119537 9.214561 8.156746 34 H 5.101008 5.995346 5.840102 4.722208 3.528045 35 H 6.800795 8.069979 8.397423 7.540836 6.166306 36 H 2.928290 4.248914 5.272148 5.287065 4.290792 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410145 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244088 9.036020 8.656747 7.381732 6.399171 42 H 11.916320 12.911648 12.736542 11.525841 10.407201 43 H 11.054642 12.213247 12.312930 11.263327 10.000934 44 H 7.088618 8.245708 8.555077 7.776961 6.541114 45 H 5.419260 6.517942 6.812273 6.091298 4.901673 46 H 6.433234 7.420230 7.299541 6.144487 4.914641 47 H 6.774070 7.930423 8.086463 7.124114 5.812661 48 H 7.825989 8.928259 8.927682 7.816094 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616950 5.600284 6.417949 7.181060 7.194806 33 H 3.148155 3.671642 4.080243 4.070592 3.593793 34 H 3.193329 3.609411 4.993905 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294816 8.306223 9.593912 10.024530 9.210572 37 H 8.335434 9.139972 10.509768 11.159163 10.518722 38 H 10.049564 10.624835 12.009951 12.843234 12.381165 39 H 8.134071 8.165243 9.447516 10.583529 10.567219 40 H 5.881354 6.107132 7.445939 8.457201 8.301731 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986180 4.051227 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651458 4.732495 5.438039 5.221052 47 H 4.004022 4.723063 5.635193 5.956286 5.402156 48 H 2.662844 3.187461 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462103 0.000000 33 H 3.094456 4.161893 0.000000 34 H 4.431156 5.026040 4.972628 0.000000 35 H 2.829464 7.117590 4.766393 3.474561 0.000000 36 H 7.850879 8.751904 8.539373 5.213389 5.205144 37 H 9.141948 8.403465 9.278362 5.631061 6.814882 38 H 11.035660 9.149339 10.906076 7.019983 8.938919 39 H 9.429219 7.386027 9.487669 5.010174 8.078584 40 H 7.113772 6.459462 7.565901 2.740058 5.624285 41 H 3.368894 5.262455 4.235582 3.170677 4.520368 42 H 3.389605 7.960975 4.837566 6.929719 6.060491 43 H 2.135754 7.984206 4.096514 6.552614 4.572662 44 H 2.806492 5.154002 2.676840 3.641806 2.556949 45 H 4.104421 4.599069 3.786384 2.555045 3.024812 46 H 4.246076 7.405855 6.245126 2.639475 3.062180 47 H 4.424374 8.587222 6.821985 3.870945 2.512267 48 H 3.062524 7.870427 5.725289 3.736993 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305460 0.000000 38 H 4.707941 2.456663 0.000000 39 H 6.301640 4.959095 4.305496 0.000000 40 H 4.763460 4.299950 4.958050 2.472599 0.000000 41 H 8.202800 8.801656 10.082775 7.316165 5.416176 42 H 11.087534 12.242292 13.914776 11.558749 9.475783 43 H 9.723459 11.167129 13.133736 11.532035 9.223423 44 H 6.023852 7.103658 9.055047 8.290345 6.096559 45 H 4.826089 5.525880 7.338634 6.660649 4.587148 46 H 5.803126 6.868281 8.444915 6.372306 4.036965 47 H 5.371102 6.958231 8.858594 7.544093 5.157613 48 H 6.700431 8.105736 9.917368 8.081577 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477586 5.986161 4.529482 0.000000 45 H 4.562592 7.194355 6.082832 1.772392 0.000000 46 H 3.490520 6.393202 6.056329 4.762126 4.404013 47 H 4.891512 6.870248 5.982051 4.903852 4.822664 48 H 3.550619 5.129055 4.541985 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594295840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000046 0.000002 0.000003 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 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2361 1274. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000039 0.000000612 0.000000192 2 9 0.000000336 0.000001062 0.000000626 3 9 -0.000000308 0.000000480 -0.000000064 4 8 -0.000000136 -0.000000002 -0.000000094 5 7 0.000000697 -0.000000239 0.000000521 6 7 0.000000478 -0.000000440 0.000000077 7 7 0.000001145 -0.000000350 0.000000548 8 7 -0.000000261 0.000000041 -0.000000116 9 7 -0.000000433 -0.000002040 -0.000001107 10 6 0.000000857 -0.000000715 0.000000350 11 6 0.000000642 -0.000000213 0.000000655 12 6 0.000000533 0.000000250 0.000000411 13 6 -0.000000001 0.000000366 0.000000120 14 6 -0.000000150 0.000000642 0.000000152 15 6 -0.000000554 0.000000802 -0.000000093 16 6 -0.000000070 0.000000338 0.000000071 17 6 -0.000000028 0.000000161 0.000000022 18 6 -0.000000106 -0.000000120 -0.000000183 19 6 -0.000000432 -0.000001700 -0.000000984 20 6 -0.000000216 -0.000000520 -0.000000365 21 6 -0.000000075 -0.000000725 -0.000000364 22 6 -0.000000113 -0.000001116 -0.000000551 23 6 -0.000000344 -0.000001316 -0.000000765 24 6 -0.000000462 -0.000001132 -0.000000738 25 6 -0.000000380 -0.000000754 -0.000000539 26 6 0.000000031 0.000000556 0.000000204 27 6 -0.000000197 0.000000429 0.000000096 28 6 -0.000000148 0.000000599 0.000000161 29 6 -0.000000032 0.000001000 0.000000328 30 6 0.000000099 0.000001135 0.000000569 31 6 0.000000170 0.000000883 0.000000511 32 1 0.000000904 -0.000001019 0.000000242 33 1 0.000000817 0.000000266 0.000000652 34 1 -0.000000133 -0.000000135 -0.000000152 35 1 -0.000000004 0.000000866 0.000000326 36 1 -0.000000036 0.000000122 0.000000055 37 1 0.000000036 -0.000000565 -0.000000183 38 1 -0.000000062 -0.000001256 -0.000000541 39 1 -0.000000599 -0.000001291 -0.000000919 40 1 -0.000000482 -0.000000601 -0.000000582 41 1 -0.000000254 0.000000150 -0.000000140 42 1 -0.000000045 0.000001143 0.000000391 43 1 0.000000245 0.000001406 0.000000719 44 1 0.000000585 0.000000418 0.000000589 45 1 0.000000462 0.000000035 0.000000319 46 1 -0.000000682 0.000000528 -0.000000289 47 1 -0.000000686 0.000000976 -0.000000111 48 1 -0.000000570 0.000000979 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000598 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 0.000000025 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= -1.46D-11 DEPred=-2.21D-11 R= 6.57D-01 Trust test= 6.57D-01 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.84182215D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01500 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D105 -0.01172 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D112 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.022371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976620 6.695419 2 9 0 -1.994689 10.815161 2.800202 3 9 0 2.387073 9.360045 -0.035989 4 8 0 1.081031 8.426377 4.479688 5 7 0 1.111803 11.204127 5.090494 6 7 0 2.122533 10.931634 5.940635 7 7 0 2.691111 12.623247 4.552747 8 7 0 -0.489728 7.380863 6.490457 9 7 0 3.765543 4.212371 11.970363 10 6 0 3.042678 11.807413 5.578804 11 6 0 1.467803 12.209647 4.272000 12 6 0 -0.110350 10.433932 5.116218 13 6 0 -0.055250 9.193682 4.184281 14 6 0 -1.352906 8.342863 4.379058 15 6 0 -1.366164 7.118965 3.456165 16 6 0 -1.476041 7.894206 5.808493 17 6 0 -2.183967 7.277347 8.050529 18 6 0 -0.864697 7.031782 7.769190 19 6 0 2.980431 4.692432 11.260085 20 6 0 0.122872 6.437170 8.679377 21 6 0 -0.115382 6.360283 10.059252 22 6 0 0.815470 5.786641 10.908685 23 6 0 2.015177 5.282125 10.387267 24 6 0 2.268688 5.360144 9.011574 25 6 0 1.328050 5.933150 8.170864 26 6 0 0.069020 9.646631 2.734899 27 6 0 1.185420 9.289385 1.978349 28 6 0 1.299987 9.719851 0.665842 29 6 0 0.336208 10.505673 0.054438 30 6 0 -0.782281 10.869048 0.796884 31 6 0 -0.894951 10.438600 2.108467 32 1 0 4.000107 11.862376 6.079623 33 1 0 0.813069 12.606175 3.508455 34 1 0 0.897909 7.979761 5.329478 35 1 0 -2.211509 8.977339 4.142492 36 1 0 -2.733962 7.069994 8.957324 37 1 0 -1.029268 6.766962 10.479613 38 1 0 0.623752 5.734131 11.974932 39 1 0 3.197069 4.969506 8.608823 40 1 0 1.518898 5.987251 7.104932 41 1 0 1.958324 8.675352 2.423473 42 1 0 0.459789 10.823372 -0.974722 43 1 0 -1.569052 11.481940 0.371092 44 1 0 -0.941549 11.084406 4.839246 45 1 0 -0.251313 10.109635 6.148737 46 1 0 -0.485291 6.498879 3.638153 47 1 0 -2.260640 6.517200 3.635752 48 1 0 -1.365688 7.427314 2.407826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916354 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441394 3.879049 5.595336 2.844279 0.000000 6 N 5.931243 5.179518 6.185460 3.081462 1.348543 7 N 7.626797 5.319522 5.638921 4.495710 2.190271 8 N 2.553702 5.260920 7.401868 2.757458 4.375173 9 N 9.342805 12.683413 13.135876 9.004147 10.161673 10 C 7.211650 5.837830 6.159979 4.060483 2.081029 11 C 6.590654 4.012435 5.246338 3.808656 1.344522 12 C 4.083918 3.009983 5.825426 2.419677 1.444825 13 C 4.031221 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002820 5.874925 2.437447 3.842884 15 C 3.712545 3.806205 5.595031 2.957311 5.049743 16 C 1.734623 4.225019 7.157535 2.930452 4.262398 17 C 1.713046 6.333868 9.519654 4.973066 5.919755 18 C 2.540638 6.346784 8.770156 4.068362 5.337642 19 C 8.183164 11.567594 12.236828 7.970185 9.162848 20 C 3.979676 7.629913 9.467176 4.744724 6.048301 21 C 4.695248 8.721900 10.824729 6.068911 7.046798 22 C 6.069246 9.946381 11.620028 6.954907 7.955395 23 C 6.759228 10.210635 11.198751 6.757103 7.996374 24 C 6.292591 9.301329 9.893008 5.599134 7.131997 25 C 4.977814 7.982395 8.956427 4.461164 6.108898 26 C 5.260880 2.372472 3.623992 2.357430 3.010318 27 C 6.418401 3.621675 2.346598 2.648089 3.654737 28 C 7.588177 4.075548 1.343050 4.033167 4.670763 29 C 7.835391 3.614981 2.350891 4.945814 5.143077 30 C 6.922492 2.342247 3.607710 4.796000 4.704776 31 C 5.602185 1.352672 4.066159 3.684594 3.674993 32 H 7.998997 6.912947 6.801783 4.784024 3.123134 33 H 6.771963 3.404829 5.057463 4.299512 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240277 35 H 2.843564 2.286119 6.225201 3.355306 4.111167 36 H 2.447719 7.244511 10.599482 6.036818 6.843488 37 H 4.419105 8.734603 11.356643 6.573136 7.301727 38 H 6.765908 10.809660 12.669601 7.977216 8.806505 39 H 7.118194 9.739923 9.729631 5.785960 7.456371 40 H 4.922000 7.361026 7.944949 3.610120 5.607092 41 H 6.555293 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112032 43 H 7.364213 2.554670 4.507669 5.765411 5.434788 44 H 4.146807 2.310691 6.149883 3.359350 2.072128 45 H 3.494276 3.840548 6.765634 2.719232 2.043495 46 H 4.204406 4.648734 5.471386 2.622364 5.176809 47 H 3.462207 4.386495 6.569983 3.940044 5.954572 48 H 4.608836 3.468012 4.877591 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430789 0.000000 9 N 9.176361 11.265800 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952850 0.000000 11 C 2.201438 1.321502 5.663094 11.335821 2.085608 12 C 2.431695 3.599831 3.369524 10.035422 3.470162 13 C 3.293630 4.409102 2.965389 10.001750 4.286426 14 C 4.606402 5.891174 2.475586 10.044272 5.723955 15 C 5.734113 6.925395 3.169174 10.357330 6.776802 16 C 4.710963 6.426965 1.304380 8.888125 5.982037 17 C 6.029213 8.036137 2.305425 7.756020 7.344981 18 C 5.241756 7.365714 1.377540 6.858430 6.547673 19 C 8.243796 10.390856 6.482207 1.162479 9.105151 20 C 5.630237 7.867177 2.461140 5.389747 6.854075 21 C 6.547406 8.799018 3.730686 4.829850 7.727806 22 C 7.270550 9.521300 4.875021 3.508335 8.343727 23 C 7.190342 9.401626 5.085704 2.591206 8.170463 24 C 6.363453 8.533008 4.248317 3.508902 7.345083 25 C 5.530820 7.726972 2.867745 4.831009 6.645727 26 C 4.018071 4.363505 4.421552 11.335311 4.647517 27 C 4.390316 4.473172 5.177615 11.501020 4.770027 28 C 5.474344 5.047075 6.526874 12.814192 5.615344 29 C 6.166013 5.501316 7.202010 13.905224 6.287935 30 C 5.907625 5.408159 6.683546 13.778269 6.194966 31 C 4.902428 4.858706 5.358712 12.559583 5.424188 32 H 2.100209 2.150289 6.356993 9.658075 1.081901 33 H 3.230214 2.148926 6.155769 12.279126 3.145715 34 H 3.253732 5.037940 1.905804 8.155851 4.394669 35 H 5.082963 6.123450 3.320573 10.941007 6.138305 36 H 6.899147 8.925824 3.349426 7.712845 8.199214 37 H 6.919586 9.124967 4.072019 5.633692 8.124334 38 H 8.103896 10.335507 5.833612 3.490935 9.145841 39 H 6.619730 8.676836 4.888210 3.492330 7.480764 40 H 5.115358 7.205843 2.520777 5.645355 6.206872 41 H 4.181890 4.544960 4.920266 10.692397 4.576216 42 H 7.113269 6.226657 8.275345 14.906662 7.112549 43 H 6.704510 6.077649 7.445159 14.691754 6.963782 44 H 3.259601 3.955545 4.080058 10.965146 4.116279 45 H 2.520741 4.186082 2.760401 9.208919 3.749353 46 H 5.634846 6.959446 2.985557 9.629301 6.662824 47 H 6.634148 7.914829 3.468629 10.540060 7.738668 48 H 6.076898 6.932245 4.175804 11.318459 6.976680 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379857 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883197 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965564 2.518998 1.503243 2.479218 17 C 7.206961 4.782688 4.811616 3.912248 4.669269 18 C 6.669421 4.379717 4.263870 3.667461 4.342955 19 C 10.374482 8.959065 8.918722 8.913584 9.256463 20 C 7.386157 5.359535 5.275981 4.929740 5.473940 21 C 8.379369 6.405329 6.522810 6.142206 6.763196 22 C 9.258841 7.483792 7.588392 7.339765 7.878749 23 C 9.256710 7.670916 7.619973 7.537286 7.927650 24 C 8.367835 6.824730 6.587826 6.593387 6.867909 25 C 7.390202 5.626447 5.332676 5.231829 5.558178 26 C 3.299746 2.514497 1.523586 2.534748 2.994842 27 C 3.724045 3.582629 2.532698 3.619725 3.661317 28 C 4.385387 4.722796 3.806959 4.766751 4.653909 29 C 4.687416 5.081946 4.350881 5.121835 5.093094 30 C 4.351611 4.392887 3.848361 4.420316 4.634200 31 C 3.660613 3.108405 2.562015 3.123687 3.613628 32 H 3.130601 4.456956 5.211542 6.628245 7.627539 33 H 1.081162 2.855913 3.585502 4.860578 5.904343 34 H 4.397155 2.661770 1.921872 2.470083 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125461 5.740515 5.870902 4.948538 5.668864 37 H 8.625116 6.561790 6.816809 6.309118 7.040329 38 H 10.098509 8.346796 8.551244 8.271031 8.857027 39 H 8.614989 7.279922 6.928045 7.069139 7.210628 40 H 6.837129 5.136381 4.614038 4.607229 4.787261 41 H 4.018570 3.823989 2.724626 3.859936 3.813268 42 H 5.519596 6.129948 5.434746 6.172661 6.057185 43 H 4.996912 5.073692 4.697673 5.095519 5.347372 44 H 2.718991 1.091202 2.188457 2.810168 4.221130 45 H 3.299628 1.091391 2.176350 2.732536 4.175757 46 H 6.068707 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707050 3.511151 2.170146 1.092913 48 H 5.862979 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240624 5.749204 10.281011 6.755766 27 C 4.868255 7.229968 6.544737 10.512119 7.359886 28 C 6.122596 8.522756 7.897412 11.846384 8.739471 29 C 6.573672 8.983922 8.545612 12.897760 9.538753 30 C 5.869175 8.214646 7.958922 12.719557 9.088154 31 C 4.527892 6.852969 6.606898 11.479945 7.760430 32 H 6.768167 7.946680 7.060849 8.904213 7.157132 33 H 5.721263 7.616368 7.214056 11.287716 8.079074 34 H 2.423307 4.170787 3.155572 7.093343 3.768567 35 H 2.118879 4.261864 4.330361 9.796774 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825934 2.737566 2.728297 4.581538 2.162645 38 H 6.862945 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674488 3.407301 40 H 3.779801 4.033574 2.685854 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746489 6.893089 42 H 7.638027 10.050816 9.622183 13.915191 10.609143 43 H 6.515046 8.776701 8.662094 13.614895 9.866100 44 H 3.376759 5.133190 5.001424 9.872509 6.121798 45 H 2.554184 3.920947 3.532037 8.118875 4.475619 46 H 2.763856 4.791719 4.182511 8.565531 5.078150 47 H 2.689340 4.480398 4.393035 9.430220 5.579040 48 H 3.434342 5.703698 5.399228 10.233807 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029959 9.070143 9.021928 7.912595 6.702598 27 C 8.693257 9.599843 9.351820 8.128878 7.044991 28 C 10.076017 10.982747 10.710323 9.465551 8.406263 29 C 10.839027 11.845406 11.699220 10.509102 9.368463 30 C 10.323041 11.429444 11.446175 10.350727 9.120974 31 C 8.969692 10.100005 10.178242 9.135218 7.873593 32 H 7.940260 8.389059 8.111439 7.339834 6.831464 33 H 9.098688 10.063272 10.119527 9.214559 8.156747 34 H 5.101003 5.995342 5.840099 4.722209 3.528047 35 H 6.800793 8.069977 8.397422 7.540836 6.166307 36 H 2.928292 4.248915 5.272147 5.287063 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244084 9.036016 8.656745 7.381734 6.399173 42 H 11.916315 12.911643 12.736540 11.525843 10.407204 43 H 11.054636 12.213241 12.312927 11.263328 10.000936 44 H 7.088608 8.245698 8.555071 7.776961 6.541116 45 H 5.419248 6.517930 6.812267 6.091297 4.901675 46 H 6.433238 7.420236 7.299546 6.144490 4.914644 47 H 6.774077 7.930431 8.086469 7.124117 5.812663 48 H 7.825992 8.928262 8.927686 7.816096 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616951 5.600285 6.417950 7.181062 7.194808 33 H 3.148157 3.671643 4.080245 4.070594 3.593796 34 H 3.193330 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053598 4.100530 36 H 7.294816 8.306223 9.593913 10.024530 9.210572 37 H 8.335426 9.139964 10.509761 11.159155 10.518714 38 H 10.049557 10.624828 12.009945 12.843227 12.381157 39 H 8.134075 8.165248 9.447521 10.583533 10.567223 40 H 5.881360 6.107139 7.445945 8.457208 8.301737 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991345 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711444 6.135349 5.431479 46 H 3.321366 3.651458 4.732495 5.438040 5.221052 47 H 4.004022 4.723063 5.635193 5.956286 5.402156 48 H 2.662843 3.187461 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462105 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026036 4.972627 0.000000 35 H 2.829464 7.117590 4.766395 3.474562 0.000000 36 H 7.850879 8.751901 8.539373 5.213389 5.205144 37 H 9.141939 8.403437 9.278343 5.631055 6.814878 38 H 11.035652 9.149308 10.906056 7.019977 8.938916 39 H 9.429223 7.386026 9.487672 5.010177 8.078586 40 H 7.113778 6.459469 7.565910 2.740066 5.624288 41 H 3.368894 5.262455 4.235583 3.170677 4.520368 42 H 3.389605 7.960977 4.837568 6.929719 6.060491 43 H 2.135754 7.984209 4.096517 6.552614 4.572662 44 H 2.806491 5.154002 2.676839 3.641806 2.556950 45 H 4.104421 4.599070 3.786384 2.555046 3.024811 46 H 4.246076 7.405853 6.245128 2.639476 3.062180 47 H 4.424374 8.587221 6.821987 3.870946 2.512267 48 H 3.062524 7.870427 5.725292 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305466 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301637 4.959095 4.305496 0.000000 40 H 4.763456 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801649 10.082769 7.316170 5.416183 42 H 11.087534 12.242284 13.914769 11.558753 9.475789 43 H 9.723459 11.167120 13.133728 11.532039 9.223429 44 H 6.023854 7.103644 9.055033 8.290348 6.096567 45 H 4.826088 5.525863 7.338619 6.660652 4.587157 46 H 5.803126 6.868285 8.444921 6.372309 4.036966 47 H 5.371103 6.958239 8.858602 7.544095 5.157612 48 H 6.700431 8.105738 9.917372 8.081580 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082832 1.772392 0.000000 46 H 3.490521 6.393202 6.056329 4.762127 4.404014 47 H 4.891512 6.870249 5.982051 4.903853 4.822664 48 H 3.550619 5.129055 4.541985 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596474912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000014 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1396 612. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 A.U. after 2 cycles NFock= 2 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 -0.000000052 0.000000627 0.000000216 2 9 0.000000345 0.000001052 0.000000620 3 9 -0.000000321 0.000000481 -0.000000052 4 8 -0.000000108 -0.000000002 -0.000000084 5 7 0.000000797 -0.000000280 0.000000647 6 7 0.000000403 -0.000000435 0.000000011 7 7 0.000001219 -0.000000341 0.000000593 8 7 -0.000000218 -0.000000012 -0.000000044 9 7 -0.000000473 -0.000002041 -0.000001141 10 6 0.000000829 -0.000000701 0.000000354 11 6 0.000000554 -0.000000266 0.000000568 12 6 0.000000577 0.000000303 0.000000411 13 6 -0.000000000 0.000000360 0.000000152 14 6 -0.000000156 0.000000602 0.000000127 15 6 -0.000000553 0.000000797 -0.000000107 16 6 -0.000000083 0.000000412 0.000000072 17 6 0.000000010 0.000000157 0.000000032 18 6 -0.000000109 -0.000000124 -0.000000197 19 6 -0.000000214 -0.000001817 -0.000000784 20 6 -0.000000248 -0.000000511 -0.000000408 21 6 -0.000000097 -0.000000724 -0.000000392 22 6 -0.000000276 -0.000001084 -0.000000494 23 6 -0.000000400 -0.000001278 -0.000000851 24 6 -0.000000423 -0.000001098 -0.000000878 25 6 -0.000000409 -0.000000712 -0.000000540 26 6 0.000000021 0.000000557 0.000000210 27 6 -0.000000156 0.000000425 0.000000069 28 6 -0.000000143 0.000000619 0.000000130 29 6 -0.000000045 0.000000988 0.000000342 30 6 0.000000113 0.000001127 0.000000557 31 6 0.000000127 0.000000931 0.000000495 32 1 0.000000902 -0.000001020 0.000000245 33 1 0.000000811 0.000000282 0.000000624 34 1 -0.000000165 -0.000000123 -0.000000143 35 1 -0.000000013 0.000000874 0.000000328 36 1 -0.000000036 0.000000132 0.000000028 37 1 0.000000040 -0.000000594 -0.000000180 38 1 -0.000000068 -0.000001289 -0.000000519 39 1 -0.000000565 -0.000001282 -0.000000912 40 1 -0.000000460 -0.000000580 -0.000000564 41 1 -0.000000251 0.000000147 -0.000000136 42 1 -0.000000049 0.000001137 0.000000398 43 1 0.000000250 0.000001397 0.000000717 44 1 0.000000574 0.000000405 0.000000592 45 1 0.000000452 0.000000019 0.000000317 46 1 -0.000000678 0.000000528 -0.000000287 47 1 -0.000000682 0.000000980 -0.000000109 48 1 -0.000000571 0.000000975 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000600 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 0.000000045 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= 2.41D-11 DEPred=-1.02D-12 R=-2.36D+01 Trust test=-2.36D+01 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.22761973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 -0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 -0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A26 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 -0.00000 0.00000 0.00000 0.00000 1.94611 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90310 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A33 1.92400 0.00000 0.00000 -0.00000 -0.00000 1.92400 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88953 -0.00000 0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14398 -0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 -0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A66 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A72 2.06979 0.00000 0.00000 -0.00000 -0.00000 2.06979 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A77 2.11983 0.00000 0.00000 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0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.354500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976637 6.695428 2 9 0 -1.994690 10.815162 2.800198 3 9 0 2.387066 9.360028 -0.035994 4 8 0 1.081031 8.426385 4.479691 5 7 0 1.111807 11.204132 5.090488 6 7 0 2.122531 10.931645 5.940638 7 7 0 2.691126 12.623239 4.552734 8 7 0 -0.489727 7.380873 6.490463 9 7 0 3.765541 4.212353 11.970358 10 6 0 3.042683 11.807416 5.578803 11 6 0 1.467818 12.209641 4.271984 12 6 0 -0.110348 10.433943 5.116213 13 6 0 -0.055250 9.193688 4.184281 14 6 0 -1.352907 8.342872 4.379065 15 6 0 -1.366168 7.118970 3.456175 16 6 0 -1.476040 7.894219 5.808501 17 6 0 -2.183965 7.277360 8.050537 18 6 0 -0.864696 7.031790 7.769196 19 6 0 2.980429 4.692419 11.260082 20 6 0 0.122872 6.437172 8.679381 21 6 0 -0.115403 6.360236 10.059250 22 6 0 0.815449 5.786588 10.908680 23 6 0 2.015176 5.282117 10.387266 24 6 0 2.268707 5.360185 9.011580 25 6 0 1.328070 5.933195 8.170873 26 6 0 0.069019 9.646631 2.734897 27 6 0 1.185417 9.289380 1.978347 28 6 0 1.299981 9.719839 0.665838 29 6 0 0.336202 10.505658 0.054431 30 6 0 -0.782286 10.869038 0.796878 31 6 0 -0.894953 10.438597 2.108463 32 1 0 4.000108 11.862380 6.079627 33 1 0 0.813090 12.606163 3.508430 34 1 0 0.897908 7.979771 5.329482 35 1 0 -2.211509 8.977347 4.142498 36 1 0 -2.733960 7.070010 8.957332 37 1 0 -1.029306 6.766877 10.479609 38 1 0 0.623713 5.734039 11.974922 39 1 0 3.197104 4.969582 8.608832 40 1 0 1.518935 5.987332 7.104945 41 1 0 1.958320 8.675348 2.423473 42 1 0 0.459781 10.823352 -0.974730 43 1 0 -1.569057 11.481928 0.371083 44 1 0 -0.941545 11.084418 4.839238 45 1 0 -0.251313 10.109651 6.148733 46 1 0 -0.485294 6.498884 3.638164 47 1 0 -2.260643 6.517206 3.635766 48 1 0 -1.365694 7.427315 2.407835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916355 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634436 4.241110 4.792581 0.000000 5 N 5.441393 3.879053 5.595339 2.844275 0.000000 6 N 5.931236 5.179522 6.185474 3.081464 1.348543 7 N 7.626797 5.319530 5.638920 4.495701 2.190271 8 N 2.553702 5.260923 7.401867 2.757459 4.375176 9 N 9.342806 12.683421 13.135876 9.004152 10.161688 10 C 7.211646 5.837837 6.159991 4.060480 2.081029 11 C 6.590656 4.012442 5.246330 3.808644 1.344522 12 C 4.083919 3.009983 5.825427 2.419676 1.444825 13 C 4.031221 2.882064 4.878863 1.402553 2.495019 14 C 2.845500 3.002819 5.874925 2.437447 3.842883 15 C 3.712545 3.806203 5.595028 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930451 4.262397 17 C 1.713046 6.333871 9.519654 4.973067 5.919759 18 C 2.540639 6.346789 8.770156 4.068364 5.337648 19 C 8.183166 11.567602 12.236829 7.970189 9.162862 20 C 3.979676 7.629919 9.467176 4.744727 6.048311 21 C 4.695247 8.721922 10.824742 6.068929 7.046842 22 C 6.069245 9.946402 11.620040 6.954923 7.955437 23 C 6.759229 10.210643 11.198751 6.757107 7.996387 24 C 6.292593 9.301322 9.892994 5.599122 7.131977 25 C 4.977816 7.982386 8.956412 4.461148 6.108872 26 C 5.260880 2.372472 3.623992 2.357430 3.010320 27 C 6.418401 3.621675 2.346598 2.648090 3.654739 28 C 7.588177 4.075548 1.343050 4.033168 4.670767 29 C 7.835391 3.614981 2.350891 4.945814 5.143082 30 C 6.922492 2.342247 3.607710 4.796000 4.704781 31 C 5.602185 1.352672 4.066159 3.684594 3.674997 32 H 7.998989 6.912954 6.801800 4.784022 3.123134 33 H 6.771970 3.404836 5.057443 4.299498 2.134907 34 H 4.096820 4.775337 5.736813 0.977314 3.240275 35 H 2.843563 2.286119 6.225201 3.355306 4.111167 36 H 2.447718 7.244513 10.599481 6.036818 6.843492 37 H 4.419104 8.734639 11.356669 6.573165 7.301796 38 H 6.765907 10.809690 12.669621 7.977239 8.806565 39 H 7.118197 9.739906 9.729604 5.785936 7.456328 40 H 4.922005 7.361002 7.944919 3.610082 5.607031 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869089 4.502731 2.595567 5.990168 6.112038 43 H 7.364213 2.554670 4.507669 5.765411 5.434794 44 H 4.146812 2.310692 6.149882 3.359349 2.072128 45 H 3.494274 3.840547 6.765635 2.719232 2.043495 46 H 4.204406 4.648732 5.471383 2.622365 5.176808 47 H 3.462206 4.386494 6.569981 3.940045 5.954571 48 H 4.608835 3.468010 4.877589 3.358153 5.253474 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442318 6.430787 0.000000 9 N 9.176377 11.265811 7.627324 0.000000 10 C 1.320824 1.357194 5.736142 9.952863 0.000000 11 C 2.201438 1.321502 5.663094 11.335833 2.085608 12 C 2.431694 3.599831 3.369530 10.035437 3.470161 13 C 3.293633 4.409099 2.965391 10.001757 4.286426 14 C 4.606401 5.891172 2.475586 10.044273 5.723953 15 C 5.734115 6.925392 3.169171 10.357324 6.776801 16 C 4.710959 6.426963 1.304381 8.888126 5.982033 17 C 6.029211 8.036140 2.305425 7.756022 7.344979 18 C 5.241758 7.365717 1.377540 6.858432 6.547673 19 C 8.243811 10.390866 6.482208 1.162479 9.105162 20 C 5.630244 7.867183 2.461140 5.389748 6.854079 21 C 6.547450 8.799064 3.730691 4.829851 7.727851 22 C 7.270593 9.521344 4.875025 3.508336 8.343771 23 C 7.190355 9.401635 5.085705 2.591206 8.170472 24 C 6.363428 8.532976 4.248313 3.508903 7.345051 25 C 5.530788 7.726935 2.867740 4.831009 6.645689 26 C 4.018078 4.363505 4.421554 11.335316 4.647523 27 C 4.390327 4.473170 5.177615 11.501023 4.770034 28 C 5.474357 5.047076 6.526874 12.814194 5.615355 29 C 6.166025 5.501322 7.202011 13.905228 6.287949 30 C 5.907635 5.408167 6.683547 13.778274 6.194978 31 C 4.902436 4.858713 5.358714 12.559590 5.424196 32 H 2.100209 2.150289 6.356990 9.658087 1.081901 33 H 3.230214 2.148926 6.155771 12.279138 3.145715 34 H 3.253733 5.037932 1.905804 8.155856 4.394666 35 H 5.082962 6.123451 3.320573 10.941010 6.138305 36 H 6.899143 8.925827 3.349426 7.712849 8.199211 37 H 6.919655 9.125044 4.072028 5.633691 8.124409 38 H 8.103959 10.335576 5.833618 3.490935 9.145909 39 H 6.619681 8.676774 4.888204 3.492331 7.480702 40 H 5.115288 7.205766 2.520767 5.645355 6.206793 41 H 4.181900 4.544953 4.920266 10.692399 4.576221 42 H 7.113282 6.226665 8.275346 14.906665 7.112564 43 H 6.704519 6.077661 7.445161 14.691761 6.963795 44 H 3.259600 3.955547 4.080066 10.965164 4.116279 45 H 2.520737 4.186082 2.760408 9.208939 3.749351 46 H 5.634848 6.959440 2.985555 9.629293 6.662823 47 H 6.634148 7.914827 3.468625 10.540050 7.738667 48 H 6.076902 6.932244 4.175803 11.318454 6.976683 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379852 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883192 3.914314 2.559902 1.532918 0.000000 16 C 5.445186 2.965565 2.518998 1.503243 2.479218 17 C 7.206967 4.782694 4.811618 3.912248 4.669266 18 C 6.669426 4.379726 4.263873 3.667462 4.342951 19 C 10.374494 8.959081 8.918729 8.913585 9.256458 20 C 7.386165 5.359547 5.275986 4.929740 5.473935 21 C 8.379414 6.405367 6.522831 6.142212 6.763186 22 C 9.258884 7.483828 7.588411 7.339770 7.878739 23 C 9.256720 7.670931 7.619979 7.537287 7.927644 24 C 8.367809 6.824720 6.587817 6.593383 6.867908 25 C 7.390171 5.626431 5.332663 5.231824 5.558179 26 C 3.299742 2.514497 1.523586 2.534748 2.994841 27 C 3.724036 3.582629 2.532698 3.619725 3.661316 28 C 4.385382 4.722797 3.806959 4.766750 4.653907 29 C 4.687415 5.081947 4.350881 5.121834 5.093091 30 C 4.351614 4.392888 3.848361 4.420315 4.634198 31 C 3.660615 3.108406 2.562015 3.123687 3.613626 32 H 3.130601 4.456955 5.211543 6.628244 7.627539 33 H 1.081163 2.855914 3.585495 4.860576 5.904336 34 H 4.397147 2.661771 1.921872 2.470081 3.062074 35 H 4.899177 2.735813 2.167487 1.093491 2.153882 36 H 8.125468 5.740521 5.870903 4.948537 5.668861 37 H 8.625191 6.561850 6.816842 6.309129 7.040317 38 H 10.098573 8.346846 8.551271 8.271039 8.857015 39 H 8.614937 7.279895 6.928025 7.069131 7.210631 40 H 6.837061 5.136338 4.614006 4.607219 4.787269 41 H 4.018558 3.823989 2.724626 3.859936 3.813267 42 H 5.519597 6.129949 5.434746 6.172661 6.057182 43 H 4.996919 5.073693 4.697673 5.095519 5.347369 44 H 2.718995 1.091202 2.188458 2.810170 4.221131 45 H 3.299630 1.091391 2.176350 2.732534 4.175757 46 H 6.068700 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430719 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735074 6.607122 5.695957 0.000000 20 C 3.594643 2.534335 1.468774 4.227270 0.000000 21 C 4.719460 3.025722 2.501354 3.715883 1.402402 22 C 5.975353 4.403165 3.772237 2.451087 2.423365 23 C 6.322718 5.203277 4.267238 1.428728 2.798543 24 C 5.541134 4.942211 3.762446 2.451167 2.423813 25 C 4.158058 3.762399 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749207 10.281016 6.755769 27 C 4.868255 7.229968 6.544738 10.512122 7.359888 28 C 6.122595 8.522756 7.897413 11.846386 8.739472 29 C 6.573671 8.983922 8.545613 12.897763 9.538755 30 C 5.869175 8.214647 7.958925 12.719563 9.088158 31 C 4.527892 6.852971 6.606901 11.479951 7.760434 32 H 6.768161 7.946675 7.060847 8.904223 7.157134 33 H 5.721264 7.616378 7.214064 11.287728 8.079083 34 H 2.423305 4.170787 3.155574 7.093348 3.768570 35 H 2.118879 4.261864 4.330362 9.796777 5.699573 36 H 3.489530 1.080632 2.215237 6.603775 2.939257 37 H 4.825942 2.737557 2.728298 4.581537 2.162646 38 H 6.862950 5.066132 4.646251 2.673963 3.406732 39 H 6.183335 5.881619 4.632053 2.674489 3.407302 40 H 3.779796 4.033582 2.685855 4.591070 2.151789 41 H 4.885019 7.125780 6.264779 9.746491 6.893090 42 H 7.638027 10.050816 9.622184 13.915194 10.609145 43 H 6.515046 8.776703 8.662097 13.614902 9.866104 44 H 3.376763 5.133200 5.001435 9.872526 6.121812 45 H 2.554183 3.920953 3.532048 8.118894 4.475634 46 H 2.763856 4.791716 4.182506 8.565523 5.078144 47 H 2.689339 4.480392 4.393029 9.430210 5.579032 48 H 3.434342 5.703695 5.399225 10.233802 6.521388 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029978 9.070161 9.021933 7.912584 6.702585 27 C 8.693274 9.599858 9.351823 8.128865 7.044977 28 C 10.076033 10.982762 10.710325 9.465538 8.406248 29 C 10.839044 11.845422 11.699223 10.509090 9.368449 30 C 10.323060 11.429462 11.446180 10.350717 9.120962 31 C 8.969713 10.100024 10.178248 9.135209 7.873582 32 H 7.940303 8.389103 8.111447 7.339797 6.831422 33 H 9.098733 10.063315 10.119538 9.214536 8.156719 34 H 5.101019 5.995357 5.840104 4.722199 3.528032 35 H 6.800801 8.069984 8.397424 7.540833 6.166302 36 H 2.928284 4.248910 5.272151 5.287072 4.290799 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244099 9.036029 8.656746 7.381720 6.399158 42 H 11.916332 12.911659 12.736542 11.525831 10.407190 43 H 11.054656 12.213260 12.312933 11.263319 10.000925 44 H 7.088649 8.245736 8.555088 7.776953 6.541104 45 H 5.419292 6.517971 6.812285 6.091290 4.901661 46 H 6.433226 7.420223 7.299539 6.144490 4.914646 47 H 6.774056 7.930411 8.086459 7.124119 5.812669 48 H 7.825985 8.928255 8.927681 7.816095 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616959 5.600296 6.417966 7.181079 7.194822 33 H 3.148146 3.671625 4.080227 4.070583 3.593792 34 H 3.193329 3.609410 4.993904 5.875524 5.631644 35 H 2.762261 4.039804 4.996902 5.053598 4.100530 36 H 7.294817 8.306223 9.593912 10.024530 9.210573 37 H 8.335458 9.139993 10.509789 11.159186 10.518746 38 H 10.049583 10.624851 12.009968 12.843252 12.381184 39 H 8.134053 8.165223 9.447496 10.583510 10.567202 40 H 5.881330 6.107107 7.445915 8.457179 8.301709 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929887 4.986178 4.051225 45 H 3.459953 4.486553 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732492 5.438036 5.221049 47 H 4.004022 4.723062 5.635191 5.956284 5.402154 48 H 2.662843 3.187461 3.923779 4.232157 3.844607 31 32 33 34 35 31 C 0.000000 32 H 6.462115 0.000000 33 H 3.094456 4.161893 0.000000 34 H 4.431156 5.026034 4.972618 0.000000 35 H 2.829465 7.117589 4.766398 3.474560 0.000000 36 H 7.850881 8.751895 8.539384 5.213389 5.205143 37 H 9.141973 8.403511 9.278417 5.631081 6.814892 38 H 11.035680 9.149377 10.906119 7.019998 8.938926 39 H 9.429203 7.385957 9.487623 5.010157 8.078578 40 H 7.113751 6.459387 7.565848 2.740028 5.624277 41 H 3.368894 5.262464 4.235562 3.170676 4.520368 42 H 3.389605 7.960996 4.837558 6.929719 6.060491 43 H 2.135754 7.984224 4.096520 6.552613 4.572662 44 H 2.806490 5.154002 2.676845 3.641808 2.556952 45 H 4.104420 4.599067 3.786387 2.555048 3.024808 46 H 4.246074 7.405853 6.245117 2.639475 3.062180 47 H 4.424373 8.587220 6.821982 3.870944 2.512267 48 H 3.062522 7.870431 5.725283 3.736994 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305442 0.000000 38 H 4.707933 2.456662 0.000000 39 H 6.301649 4.959094 4.305496 0.000000 40 H 4.763470 4.299951 4.958050 2.472599 0.000000 41 H 8.202799 8.801675 10.082790 7.316144 5.416149 42 H 11.087534 12.242314 13.914793 11.558730 9.475761 43 H 9.723460 11.167154 13.133756 11.532019 9.223403 44 H 6.023863 7.103707 9.055086 8.290325 6.096530 45 H 4.826094 5.525929 7.338673 6.660629 4.587115 46 H 5.803123 6.868270 8.444905 6.372313 4.036978 47 H 5.371097 6.958211 8.858576 7.544105 5.157633 48 H 6.700428 8.105730 9.917362 8.081580 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477584 5.986159 4.529480 0.000000 45 H 4.562594 7.194356 6.082831 1.772391 0.000000 46 H 3.490519 6.393198 6.056326 4.762128 4.404014 47 H 4.891511 6.870246 5.982049 4.903855 4.822662 48 H 3.550620 5.129052 4.541982 4.412032 4.736147 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593847431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000043 -0.000003 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 960. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3144 1662. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 960. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2281 256. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000042 0.000000581 0.000000235 2 9 0.000000251 0.000001100 0.000000687 3 9 -0.000000341 0.000000499 -0.000000044 4 8 -0.000000151 -0.000000036 -0.000000134 5 7 0.000000625 0.000000148 0.000000039 6 7 0.000000943 -0.000000692 0.000000690 7 7 0.000000447 -0.000000565 0.000000341 8 7 -0.000000269 0.000000085 -0.000000274 9 7 -0.000000476 -0.000002016 -0.000001143 10 6 0.000000874 -0.000000768 0.000000351 11 6 0.000001006 0.000000279 0.000000507 12 6 0.000000266 -0.000000025 0.000000363 13 6 0.000000135 0.000000253 0.000000152 14 6 -0.000000129 0.000000661 0.000000142 15 6 -0.000000521 0.000000772 -0.000000061 16 6 0.000000023 0.000000317 0.000000036 17 6 -0.000000189 0.000000173 0.000000038 18 6 -0.000000166 -0.000000122 -0.000000116 19 6 -0.000000481 -0.000001681 -0.000001038 20 6 -0.000000149 -0.000000571 -0.000000230 21 6 -0.000000095 -0.000000727 -0.000000366 22 6 -0.000000030 -0.000001134 -0.000000613 23 6 -0.000000329 -0.000001323 -0.000000643 24 6 -0.000000491 -0.000001154 -0.000000697 25 6 -0.000000379 -0.000000763 -0.000000592 26 6 0.000000031 0.000000576 0.000000260 27 6 -0.000000145 0.000000422 0.000000036 28 6 -0.000000209 0.000000629 0.000000152 29 6 -0.000000002 0.000000990 0.000000370 30 6 0.000000176 0.000001127 0.000000475 31 6 0.000000213 0.000000870 0.000000447 32 1 0.000000900 -0.000001040 0.000000258 33 1 0.000000927 0.000000145 0.000000843 34 1 -0.000000136 -0.000000085 -0.000000164 35 1 -0.000000035 0.000000891 0.000000330 36 1 0.000000011 0.000000131 0.000000047 37 1 0.000000067 -0.000000539 -0.000000195 38 1 -0.000000050 -0.000001234 -0.000000541 39 1 -0.000000584 -0.000001308 -0.000000925 40 1 -0.000000499 -0.000000607 -0.000000589 41 1 -0.000000266 0.000000152 -0.000000133 42 1 -0.000000050 0.000001132 0.000000425 43 1 0.000000235 0.000001408 0.000000731 44 1 0.000000579 0.000000474 0.000000560 45 1 0.000000470 0.000000039 0.000000415 46 1 -0.000000706 0.000000559 -0.000000294 47 1 -0.000000687 0.000000983 -0.000000113 48 1 -0.000000571 0.000000994 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000062 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= -3.00D-11 DEPred=-1.35D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.80746392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 -0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 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D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.754591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976628 6.695422 2 9 0 -1.994689 10.815158 2.800202 3 9 0 2.387076 9.360046 -0.035988 4 8 0 1.081034 8.426378 4.479690 5 7 0 1.111800 11.204132 5.090490 6 7 0 2.122537 10.931642 5.940625 7 7 0 2.691099 12.623261 4.552740 8 7 0 -0.489727 7.380862 6.490458 9 7 0 3.765536 4.212354 11.970362 10 6 0 3.042675 11.807426 5.578792 11 6 0 1.467791 12.209657 4.271998 12 6 0 -0.110349 10.433933 5.116218 13 6 0 -0.055248 9.193682 4.184282 14 6 0 -1.352903 8.342863 4.379059 15 6 0 -1.366160 7.118963 3.456167 16 6 0 -1.476039 7.894207 5.808495 17 6 0 -2.183965 7.277354 8.050532 18 6 0 -0.864696 7.031784 7.769192 19 6 0 2.980425 4.692419 11.260085 20 6 0 0.122871 6.437168 8.679379 21 6 0 -0.115381 6.360285 10.059254 22 6 0 0.815470 5.786639 10.908687 23 6 0 2.015173 5.282116 10.387268 24 6 0 2.268682 5.360132 9.011574 25 6 0 1.328046 5.933142 8.170865 26 6 0 0.069023 9.646631 2.734900 27 6 0 1.185423 9.289386 1.978350 28 6 0 1.299990 9.719851 0.665843 29 6 0 0.336210 10.505672 0.054438 30 6 0 -0.782280 10.869045 0.796884 31 6 0 -0.894949 10.438598 2.108467 32 1 0 4.000107 11.862391 6.079606 33 1 0 0.813051 12.606184 3.508457 34 1 0 0.897912 7.979762 5.329480 35 1 0 -2.211506 8.977337 4.142492 36 1 0 -2.733959 7.070003 8.957328 37 1 0 -1.029263 6.766969 10.479615 38 1 0 0.623753 5.734132 11.974934 39 1 0 3.197061 4.969489 8.608823 40 1 0 1.518894 5.987241 7.104932 41 1 0 1.958327 8.675354 2.423475 42 1 0 0.459791 10.823370 -0.974721 43 1 0 -1.569052 11.481935 0.371091 44 1 0 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6.333865 9.519655 4.973066 5.919755 18 C 2.540638 6.346783 8.770157 4.068363 5.337647 19 C 8.183164 11.567597 12.236832 7.970188 9.162863 20 C 3.979676 7.629913 9.467178 4.744726 6.048310 21 C 4.695248 8.721900 10.824730 6.068912 7.046804 22 C 6.069246 9.946382 11.620029 6.954908 7.955404 23 C 6.759228 10.210637 11.198754 6.757106 7.996388 24 C 6.292590 9.301332 9.893012 5.599138 7.132013 25 C 4.977814 7.982397 8.956431 4.461168 6.108912 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648089 3.654735 28 C 7.588177 4.075548 1.343050 4.033167 4.670761 29 C 7.835390 3.614981 2.350891 4.945814 5.143074 30 C 6.922489 2.342247 3.607710 4.796000 4.704772 31 C 5.602182 1.352672 4.066159 3.684594 3.674990 32 H 7.998999 6.912941 6.801770 4.784026 3.123134 33 H 6.771953 3.404821 5.057475 4.299521 2.134907 34 H 4.096822 4.775338 5.736814 0.977314 3.240282 35 H 2.843563 2.286118 6.225201 3.355306 4.111166 36 H 2.447720 7.244508 10.599482 6.036818 6.843488 37 H 4.419106 8.734602 11.356643 6.573135 7.301729 38 H 6.765909 10.809661 12.669602 7.977217 8.806513 39 H 7.118194 9.739927 9.729636 5.785965 7.456390 40 H 4.922000 7.361029 7.944954 3.610126 5.607108 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869089 4.502731 2.595567 5.990168 6.112028 43 H 7.364210 2.554670 4.507669 5.765411 5.434784 44 H 4.146798 2.310692 6.149885 3.359350 2.072127 45 H 3.494273 3.840551 6.765633 2.719231 2.043495 46 H 4.204409 4.648735 5.471389 2.622364 5.176811 47 H 3.462212 4.386495 6.569984 3.940044 5.954572 48 H 4.608838 3.468013 4.877592 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442328 6.430797 0.000000 9 N 9.176383 11.265829 7.627323 0.000000 10 C 1.320824 1.357194 5.736155 9.952880 0.000000 11 C 2.201439 1.321502 5.663100 11.335841 2.085608 12 C 2.431695 3.599830 3.369526 10.035428 3.470162 13 C 3.293629 4.409104 2.965390 10.001753 4.286426 14 C 4.606403 5.891174 2.475585 10.044272 5.723956 15 C 5.734113 6.925397 3.169172 10.357326 6.776802 16 C 4.710967 6.426967 1.304380 8.888125 5.982042 17 C 6.029219 8.036139 2.305425 7.756020 7.344986 18 C 5.241766 7.365722 1.377540 6.858430 6.547683 19 C 8.243817 10.390882 6.482208 1.162479 9.105179 20 C 5.630251 7.867191 2.461140 5.389747 6.854091 21 C 6.547418 8.799028 3.730686 4.829850 7.727820 22 C 7.270565 9.521315 4.875021 3.508336 8.343746 23 C 7.190362 9.401649 5.085704 2.591206 8.170488 24 C 6.363474 8.533034 4.248317 3.508902 7.345111 25 C 5.530839 7.726994 2.867745 4.831009 6.645751 26 C 4.018066 4.363502 4.421553 11.335314 4.647512 27 C 4.390309 4.473172 5.177616 11.501023 4.770021 28 C 5.474335 5.047072 6.526875 12.814195 5.615335 29 C 6.166005 5.501309 7.202011 13.905228 6.287926 30 C 5.907619 5.408151 6.683547 13.778272 6.194957 31 C 4.902423 4.858700 5.358713 12.559586 5.424181 32 H 2.100209 2.150289 6.357005 9.658111 1.081901 33 H 3.230214 2.148926 6.155774 12.279144 3.145715 34 H 3.253736 5.037949 1.905806 8.155854 4.394676 35 H 5.082964 6.123447 3.320573 10.941008 6.138305 36 H 6.899152 8.925824 3.349426 7.712845 8.199218 37 H 6.919593 9.124972 4.072019 5.633692 8.124343 38 H 8.103909 10.335521 5.833612 3.490935 9.145858 39 H 6.619755 8.676868 4.888210 3.492330 7.480796 40 H 5.115379 7.205867 2.520777 5.645355 6.206897 41 H 4.181883 4.544963 4.920268 10.692400 4.576212 42 H 7.113260 6.226650 8.275346 14.906665 7.112538 43 H 6.704503 6.077639 7.445160 14.691758 6.963773 44 H 3.259602 3.955543 4.080056 10.965151 4.116279 45 H 2.520743 4.186082 2.760403 9.208924 3.749354 46 H 5.634847 6.959450 2.985555 9.629295 6.662827 47 H 6.634150 7.914830 3.468626 10.540054 7.738670 48 H 6.076896 6.932245 4.175802 11.318455 6.976678 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206959 4.782685 4.811615 3.912248 4.669270 18 C 6.669425 4.379718 4.263870 3.667461 4.342954 19 C 10.374501 8.959071 8.918725 8.913584 9.256459 20 C 7.386166 5.359537 5.275983 4.929739 5.473938 21 C 8.379375 6.405329 6.522811 6.142206 6.763195 22 C 9.258851 7.483794 7.588393 7.339765 7.878746 23 C 9.256726 7.670921 7.619975 7.537286 7.927646 24 C 8.367855 6.824737 6.587830 6.593387 6.867904 25 C 7.390219 5.626452 5.332679 5.231829 5.558174 26 C 3.299746 2.514497 1.523586 2.534748 2.994842 27 C 3.724048 3.582629 2.532698 3.619725 3.661318 28 C 4.385390 4.722796 3.806958 4.766751 4.653910 29 C 4.687414 5.081946 4.350881 5.121835 5.093095 30 C 4.351607 4.392888 3.848361 4.420315 4.634201 31 C 3.660609 3.108406 2.562015 3.123686 3.613628 32 H 3.130601 4.456956 5.211541 6.628247 7.627539 33 H 1.081162 2.855913 3.585506 4.860578 5.904345 34 H 4.397163 2.661771 1.921872 2.470083 3.062074 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125458 5.740512 5.870901 4.948538 5.668866 37 H 8.625117 6.561788 6.816808 6.309118 7.040328 38 H 10.098517 8.346797 8.551245 8.271031 8.857025 39 H 8.615014 7.279931 6.928050 7.069139 7.210623 40 H 6.837148 5.136389 4.614042 4.607228 4.787255 41 H 4.018577 3.823988 2.724626 3.859936 3.813269 42 H 5.519594 6.129948 5.434746 6.172661 6.057186 43 H 4.996906 5.073692 4.697673 5.095519 5.347372 44 H 2.718989 1.091202 2.188457 2.810165 4.221128 45 H 3.299627 1.091391 2.176350 2.732538 4.175758 46 H 6.068712 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862980 4.236864 2.827206 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715883 1.402402 22 C 5.975350 4.403168 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762394 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281014 6.755767 27 C 4.868255 7.229968 6.544738 10.512123 7.359888 28 C 6.122596 8.522756 7.897413 11.846387 8.739472 29 C 6.573672 8.983921 8.545612 12.897763 9.538755 30 C 5.869174 8.214644 7.958922 12.719561 9.088155 31 C 4.527891 6.852968 6.606898 11.479948 7.760431 32 H 6.768172 7.946689 7.060862 8.904247 7.157152 33 H 5.721261 7.616362 7.214058 11.287732 8.079080 34 H 2.423307 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489531 1.080632 2.215237 6.603770 2.939255 37 H 4.825934 2.737567 2.728297 4.581538 2.162645 38 H 6.862946 5.066137 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674488 3.407301 40 H 3.779801 4.033573 2.685854 4.591071 2.151789 41 H 4.885020 7.125782 6.264780 9.746493 6.893091 42 H 7.638027 10.050815 9.622183 13.915194 10.609144 43 H 6.515045 8.776699 8.662093 13.614898 9.866100 44 H 3.376754 5.133183 5.001420 9.872513 6.121797 45 H 2.554184 3.920945 3.532038 8.118880 4.475621 46 H 2.763856 4.791720 4.182509 8.565525 5.078147 47 H 2.689340 4.480400 4.393034 9.430214 5.579038 48 H 3.434342 5.703699 5.399227 10.233803 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029959 9.070144 9.021931 7.912598 6.702601 27 C 8.693258 9.599844 9.351823 8.128881 7.044995 28 C 10.076018 10.982748 10.710326 9.465555 8.406266 29 C 10.839027 11.845407 11.699223 10.509105 9.368466 30 C 10.323041 11.429445 11.446178 10.350730 9.120976 31 C 8.969692 10.100006 10.178244 9.135221 7.873596 32 H 7.940278 8.389082 8.111470 7.339866 6.831491 33 H 9.098691 10.063279 10.119541 9.214576 8.156761 34 H 5.101004 5.995343 5.840102 4.722212 3.528051 35 H 6.800793 8.069977 8.397423 7.540837 6.166308 36 H 2.928292 4.248914 5.272147 5.287062 4.290789 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873448 3.393703 2.142599 1.084234 41 H 8.244085 9.036017 8.656748 7.381738 6.399177 42 H 11.916315 12.911644 12.736542 11.525847 10.407207 43 H 11.054636 12.213242 12.312929 11.263331 10.000938 44 H 7.088605 8.245697 8.555074 7.776965 6.541120 45 H 5.419248 6.517932 6.812271 6.091303 4.901680 46 H 6.433236 7.420232 7.299541 6.144484 4.914639 47 H 6.774075 7.930428 8.086464 7.124110 5.812657 48 H 7.825990 8.928260 8.927682 7.816092 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616945 5.600277 6.417938 7.181049 7.194798 33 H 3.148162 3.671654 4.080255 4.070599 3.593796 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024530 9.210571 37 H 8.335425 9.139963 10.509760 11.159155 10.518713 38 H 10.049558 10.624829 12.009946 12.843227 12.381158 39 H 8.134080 8.165253 9.447526 10.583538 10.567228 40 H 5.881364 6.107144 7.445950 8.457211 8.301740 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929890 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651460 4.732497 5.438041 5.221053 47 H 4.004022 4.723064 5.635194 5.956287 5.402156 48 H 2.662844 3.187462 3.923781 4.232161 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462097 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026043 4.972635 0.000000 35 H 2.829463 7.117590 4.766390 3.474562 0.000000 36 H 7.850878 8.751909 8.539366 5.213390 5.205144 37 H 9.141938 8.403450 9.278340 5.631054 6.814878 38 H 11.035653 9.149330 10.906061 7.019977 8.938916 39 H 9.429227 7.386063 9.487694 5.010182 8.078587 40 H 7.113781 6.459498 7.565927 2.740072 5.624288 41 H 3.368894 5.262448 4.235595 3.170677 4.520368 42 H 3.389605 7.960963 4.837573 6.929719 6.060490 43 H 2.135754 7.984198 4.096513 6.552614 4.572661 44 H 2.806492 5.154002 2.676836 3.641806 2.556947 45 H 4.104422 4.599071 3.786382 2.555045 3.024814 46 H 4.246077 7.405855 6.245133 2.639475 3.062180 47 H 4.424374 8.587223 6.821987 3.870945 2.512267 48 H 3.062524 7.870425 5.725294 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707943 2.456663 0.000000 39 H 6.301636 4.959095 4.305496 0.000000 40 H 4.763455 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801649 10.082770 7.316175 5.416188 42 H 11.087534 12.242283 13.914769 11.558758 9.475793 43 H 9.723457 11.167119 13.133728 11.532043 9.223432 44 H 6.023846 7.103639 9.055032 8.290355 6.096572 45 H 4.826086 5.525861 7.338620 6.660660 4.587164 46 H 5.803127 6.868284 8.444918 6.372302 4.036959 47 H 5.371106 6.958239 8.858600 7.544087 5.157605 48 H 6.700433 8.105738 9.917370 8.081575 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477586 5.986162 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393204 6.056330 4.762125 4.404013 47 H 4.891513 6.870249 5.982051 4.903850 4.822665 48 H 3.550619 5.129056 4.541986 4.412030 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593784625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000039 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 3.55D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2069 699. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000015 0.000000605 0.000000228 2 9 0.000000334 0.000001052 0.000000627 3 9 -0.000000308 0.000000469 -0.000000051 4 8 -0.000000088 -0.000000009 -0.000000033 5 7 0.000000485 -0.000000259 0.000000570 6 7 0.000000585 -0.000000502 0.000000079 7 7 0.000001190 -0.000000372 0.000000643 8 7 -0.000000096 -0.000000009 -0.000000090 9 7 -0.000000406 -0.000002070 -0.000001082 10 6 0.000000816 -0.000000571 0.000000270 11 6 0.000000872 -0.000000248 0.000000589 12 6 0.000000445 0.000000249 0.000000407 13 6 -0.000000022 0.000000357 0.000000173 14 6 -0.000000174 0.000000598 0.000000124 15 6 -0.000000566 0.000000803 -0.000000102 16 6 -0.000000223 0.000000440 0.000000088 17 6 -0.000000026 0.000000154 0.000000007 18 6 -0.000000163 -0.000000105 -0.000000156 19 6 -0.000000446 -0.000001678 -0.000000996 20 6 -0.000000227 -0.000000527 -0.000000432 21 6 -0.000000115 -0.000000713 -0.000000297 22 6 -0.000000217 -0.000001111 -0.000000504 23 6 -0.000000261 -0.000001354 -0.000000772 24 6 -0.000000398 -0.000001124 -0.000000752 25 6 -0.000000385 -0.000000722 -0.000000587 26 6 -0.000000011 0.000000562 0.000000234 27 6 -0.000000130 0.000000414 0.000000057 28 6 -0.000000160 0.000000655 0.000000093 29 6 -0.000000041 0.000000959 0.000000365 30 6 0.000000117 0.000001130 0.000000560 31 6 0.000000141 0.000000957 0.000000461 32 1 0.000000876 -0.000001035 0.000000242 33 1 0.000000767 0.000000274 0.000000611 34 1 -0.000000145 -0.000000130 -0.000000165 35 1 -0.000000000 0.000000868 0.000000334 36 1 -0.000000044 0.000000139 0.000000015 37 1 0.000000040 -0.000000599 -0.000000183 38 1 -0.000000084 -0.000001266 -0.000000538 39 1 -0.000000589 -0.000001273 -0.000000935 40 1 -0.000000457 -0.000000589 -0.000000569 41 1 -0.000000251 0.000000135 -0.000000127 42 1 -0.000000053 0.000001143 0.000000400 43 1 0.000000254 0.000001398 0.000000721 44 1 0.000000592 0.000000421 0.000000616 45 1 0.000000472 0.000000000 0.000000302 46 1 -0.000000673 0.000000524 -0.000000284 47 1 -0.000000668 0.000000989 -0.000000113 48 1 -0.000000574 0.000000972 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000598 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 0.000000038 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= 4.09D-11 DEPred=-1.75D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.55815892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 0.00000 0.00000 2.54078 R9 2.73032 -0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 -0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78796 0.00000 0.00000 0.00000 0.00000 1.78796 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01000 0.00000 0.00000 0.00000 0.00000 2.01000 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01500 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D105 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D112 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000024 0.000004 NO Predicted change in Energy=-1.035363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976629 6.695425 2 9 0 -1.994689 10.815163 2.800201 3 9 0 2.387067 9.360033 -0.035993 4 8 0 1.081030 8.426381 4.479690 5 7 0 1.111807 11.204130 5.090489 6 7 0 2.122534 10.931642 5.940636 7 7 0 2.691123 12.623239 4.552736 8 7 0 -0.489728 7.380870 6.490462 9 7 0 3.765542 4.212362 11.970361 10 6 0 3.042683 11.807414 5.578802 11 6 0 1.467814 12.209641 4.271987 12 6 0 -0.110348 10.433939 5.116215 13 6 0 -0.055250 9.193686 4.184282 14 6 0 -1.352907 8.342869 4.379063 15 6 0 -1.366168 7.118969 3.456171 16 6 0 -1.476041 7.894214 5.808499 17 6 0 -2.183967 7.277353 8.050534 18 6 0 -0.864697 7.031787 7.769194 19 6 0 2.980430 4.692426 11.260083 20 6 0 0.122871 6.437171 8.679380 21 6 0 -0.115398 6.360248 10.059251 22 6 0 0.815454 5.786603 10.908682 23 6 0 2.015177 5.282121 10.387267 24 6 0 2.268703 5.360176 9.011579 25 6 0 1.328065 5.933184 8.170871 26 6 0 0.069019 9.646631 2.734898 27 6 0 1.185417 9.289381 1.978348 28 6 0 1.299983 9.719843 0.665839 29 6 0 0.336204 10.505664 0.054434 30 6 0 -0.782284 10.869042 0.796881 31 6 0 -0.894952 10.438599 2.108465 32 1 0 4.000110 11.862378 6.079623 33 1 0 0.813085 12.606164 3.508436 34 1 0 0.897908 7.979767 5.329481 35 1 0 -2.211509 8.977346 4.142497 36 1 0 -2.733962 7.070001 8.957328 37 1 0 -1.029297 6.766898 10.479609 38 1 0 0.623723 5.734064 11.974925 39 1 0 3.197096 4.969564 8.608831 40 1 0 1.518926 5.987312 7.104942 41 1 0 1.958321 8.675348 2.423473 42 1 0 0.459784 10.823359 -0.974727 43 1 0 -1.569055 11.481934 0.371087 44 1 0 -0.941546 11.084414 4.839242 45 1 0 -0.251311 10.109645 6.148735 46 1 0 -0.485295 6.498883 3.638160 47 1 0 -2.260644 6.517205 3.635762 48 1 0 -1.365694 7.427316 2.407832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916356 0.000000 3 F 8.710049 5.418596 0.000000 4 O 4.634437 4.241110 4.792580 0.000000 5 N 5.441396 3.879051 5.595337 2.844277 0.000000 6 N 5.931242 5.179520 6.185469 3.081464 1.348543 7 N 7.626800 5.319526 5.638918 4.495704 2.190271 8 N 2.553702 5.260922 7.401867 2.757459 4.375175 9 N 9.342806 12.683418 13.135876 9.004150 10.161681 10 C 7.211650 5.837834 6.159986 4.060481 2.081029 11 C 6.590658 4.012438 5.246331 3.808648 1.344522 12 C 4.083921 3.009983 5.825427 2.419676 1.444825 13 C 4.031222 2.882064 4.878862 1.402553 2.495019 14 C 2.845500 3.002820 5.874925 2.437448 3.842884 15 C 3.712544 3.806203 5.595029 2.957313 5.049742 16 C 1.734623 4.225020 7.157535 2.930452 4.262398 17 C 1.713046 6.333871 9.519654 4.973067 5.919760 18 C 2.540639 6.346788 8.770156 4.068364 5.337647 19 C 8.183165 11.567599 12.236828 7.970187 9.162856 20 C 3.979676 7.629917 9.467176 4.744726 6.048308 21 C 4.695247 8.721916 10.824739 6.068925 7.046830 22 C 6.069245 9.946396 11.620037 6.954919 7.955425 23 C 6.759229 10.210640 11.198751 6.757105 7.996382 24 C 6.292592 9.301323 9.892998 5.599124 7.131981 25 C 4.977816 7.982388 8.956416 4.461152 6.108878 26 C 5.260880 2.372472 3.623992 2.357430 3.010319 27 C 6.418401 3.621675 2.346598 2.648090 3.654738 28 C 7.588177 4.075548 1.343050 4.033168 4.670765 29 C 7.835392 3.614981 2.350891 4.945814 5.143080 30 C 6.922493 2.342247 3.607710 4.796000 4.704778 31 C 5.602186 1.352672 4.066159 3.684594 3.674995 32 H 7.998995 6.912951 6.801793 4.784024 3.123134 33 H 6.771970 3.404832 5.057446 4.299502 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240276 35 H 2.843564 2.286120 6.225201 3.355306 4.111166 36 H 2.447718 7.244514 10.599481 6.036819 6.843494 37 H 4.419104 8.734629 11.356662 6.573157 7.301779 38 H 6.765907 10.809681 12.669616 7.977233 8.806549 39 H 7.118197 9.739910 9.729611 5.785942 7.456337 40 H 4.922004 7.361008 7.944927 3.610092 5.607046 41 H 6.555292 4.510767 2.588742 2.249367 3.771512 42 H 8.869090 4.502731 2.595567 5.990168 6.112035 43 H 7.364214 2.554670 4.507669 5.765411 5.434791 44 H 4.146812 2.310692 6.149883 3.359350 2.072128 45 H 3.494278 3.840548 6.765635 2.719232 2.043495 46 H 4.204404 4.648733 5.471383 2.622365 5.176809 47 H 3.462204 4.386494 6.569982 3.940045 5.954571 48 H 4.608834 3.468010 4.877590 3.358152 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442319 6.430788 0.000000 9 N 9.176370 11.265806 7.627323 0.000000 10 C 1.320824 1.357194 5.736144 9.952857 0.000000 11 C 2.201438 1.321502 5.663094 11.335827 2.085608 12 C 2.431695 3.599831 3.369527 10.035430 3.470162 13 C 3.293633 4.409100 2.965390 10.001753 4.286426 14 C 4.606402 5.891172 2.475586 10.044273 5.723954 15 C 5.734115 6.925392 3.169173 10.357328 6.776802 16 C 4.710962 6.426964 1.304380 8.888125 5.982036 17 C 6.029215 8.036143 2.305425 7.756022 7.344983 18 C 5.241759 7.365718 1.377540 6.858431 6.547675 19 C 8.243805 10.390862 6.482208 1.162479 9.105158 20 C 5.630243 7.867182 2.461140 5.389748 6.854079 21 C 6.547439 8.799053 3.730690 4.829850 7.727840 22 C 7.270582 9.521333 4.875024 3.508336 8.343760 23 C 7.190351 9.401632 5.085705 2.591206 8.170469 24 C 6.363433 8.532983 4.248314 3.508903 7.345058 25 C 5.530796 7.726944 2.867741 4.831009 6.645699 26 C 4.018076 4.363503 4.421553 11.335314 4.647520 27 C 4.390323 4.473169 5.177615 11.501021 4.770031 28 C 5.474352 5.047073 6.526874 12.814193 5.615350 29 C 6.166021 5.501317 7.202010 13.905226 6.287943 30 C 5.907631 5.408162 6.683547 13.778272 6.194972 31 C 4.902433 4.858708 5.358713 12.559587 5.424192 32 H 2.100209 2.150289 6.356992 9.658082 1.081901 33 H 3.230214 2.148926 6.155770 12.279132 3.145715 34 H 3.253733 5.037935 1.905804 8.155854 4.394667 35 H 5.082962 6.123450 3.320573 10.941008 6.138305 36 H 6.899148 8.925830 3.349426 7.712848 8.199216 37 H 6.919639 9.125025 4.072026 5.633691 8.124392 38 H 8.103943 10.335558 5.833616 3.490935 9.145892 39 H 6.619691 8.676788 4.888205 3.492330 7.480716 40 H 5.115305 7.205785 2.520770 5.645355 6.206813 41 H 4.181897 4.544954 4.920266 10.692397 4.576219 42 H 7.113277 6.226659 8.275346 14.906663 7.112557 43 H 6.704515 6.077654 7.445161 14.691758 6.963789 44 H 3.259600 3.955547 4.080062 10.965156 4.116279 45 H 2.520738 4.186082 2.760405 9.208930 3.749351 46 H 5.634849 6.959441 2.985557 9.629298 6.662824 47 H 6.634149 7.914827 3.468627 10.540055 7.738668 48 H 6.076902 6.932243 4.175804 11.318457 6.976682 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379853 1.552341 0.000000 14 C 4.787469 2.541637 1.563886 0.000000 15 C 5.883193 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965565 2.518998 1.503243 2.479218 17 C 7.206968 4.782693 4.811618 3.912248 4.669266 18 C 6.669426 4.379724 4.263872 3.667462 4.342953 19 C 10.374489 8.959074 8.918726 8.913585 9.256461 20 C 7.386163 5.359543 5.275985 4.929740 5.473938 21 C 8.379402 6.405356 6.522825 6.142210 6.763190 22 C 9.258872 7.483817 7.588405 7.339769 7.878743 23 C 9.256716 7.670925 7.619977 7.537287 7.927648 24 C 8.367815 6.824721 6.587818 6.593384 6.867910 25 C 7.390179 5.626433 5.332666 5.231826 5.558180 26 C 3.299741 2.514497 1.523586 2.534748 2.994841 27 C 3.724037 3.582629 2.532698 3.619725 3.661316 28 C 4.385381 4.722797 3.806959 4.766750 4.653908 29 C 4.687413 5.081946 4.350881 5.121835 5.093092 30 C 4.351611 4.392888 3.848361 4.420316 4.634198 31 C 3.660613 3.108406 2.562015 3.123687 3.613627 32 H 3.130601 4.456956 5.211543 6.628245 7.627540 33 H 1.081162 2.855914 3.585496 4.860575 5.904336 34 H 4.397149 2.661771 1.921872 2.470082 3.062075 35 H 4.899176 2.735813 2.167488 1.093491 2.153882 36 H 8.125469 5.740521 5.870903 4.948537 5.668861 37 H 8.625172 6.561833 6.816833 6.309126 7.040321 38 H 10.098556 8.346831 8.551264 8.271037 8.857019 39 H 8.614949 7.279900 6.928029 7.069133 7.210632 40 H 6.837078 5.136347 4.614014 4.607222 4.787269 41 H 4.018561 3.823989 2.724626 3.859935 3.813267 42 H 5.519594 6.129949 5.434746 6.172661 6.057183 43 H 4.996915 5.073693 4.697673 5.095519 5.347370 44 H 2.718994 1.091202 2.188458 2.810169 4.221130 45 H 3.299630 1.091391 2.176350 2.732535 4.175757 46 H 6.068701 4.220178 2.783011 2.168403 1.092503 47 H 6.834472 4.707050 3.511151 2.170146 1.092913 48 H 5.862975 4.236864 2.827207 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607121 5.695957 0.000000 20 C 3.594643 2.534335 1.468775 4.227269 0.000000 21 C 4.719459 3.025723 2.501354 3.715882 1.402402 22 C 5.975353 4.403166 3.772237 2.451087 2.423364 23 C 6.322717 5.203276 4.267237 1.428727 2.798543 24 C 5.541135 4.942210 3.762446 2.451167 2.423812 25 C 4.158058 3.762398 2.485252 3.716588 1.401812 26 C 3.860725 6.240625 5.749206 10.281014 6.755768 27 C 4.868255 7.229969 6.544738 10.512121 7.359887 28 C 6.122595 8.522756 7.897413 11.846385 8.739472 29 C 6.573672 8.983922 8.545613 12.897761 9.538755 30 C 5.869175 8.214647 7.958924 12.719561 9.088157 31 C 4.527892 6.852971 6.606901 11.479948 7.760433 32 H 6.768164 7.946681 7.060850 8.904219 7.157135 33 H 5.721263 7.616377 7.214062 11.287723 8.079080 34 H 2.423306 4.170788 3.155574 7.093346 3.768569 35 H 2.118879 4.261864 4.330362 9.796775 5.699573 36 H 3.489530 1.080632 2.215237 6.603774 2.939256 37 H 4.825940 2.737560 2.728298 4.581537 2.162646 38 H 6.862949 5.066133 4.646251 2.673963 3.406732 39 H 6.183336 5.881617 4.632053 2.674489 3.407301 40 H 3.779797 4.033580 2.685855 4.591070 2.151789 41 H 4.885019 7.125781 6.264779 9.746490 6.893090 42 H 7.638027 10.050816 9.622184 13.915193 10.609144 43 H 6.515046 8.776703 8.662096 13.614899 9.866103 44 H 3.376762 5.133198 5.001431 9.872518 6.121807 45 H 2.554184 3.920953 3.532045 8.118885 4.475628 46 H 2.763856 4.791716 4.182508 8.565528 5.078147 47 H 2.689339 4.480393 4.393031 9.430215 5.579035 48 H 3.434342 5.703696 5.399226 10.233805 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789569 2.427503 1.401031 0.000000 25 C 2.414942 2.789241 2.410066 1.385614 0.000000 26 C 8.029973 9.070156 9.021931 7.912586 6.702588 27 C 8.693269 9.599854 9.351821 8.128868 7.044980 28 C 10.076029 10.982758 10.710324 9.465542 8.406252 29 C 10.839039 11.845417 11.699222 10.509093 9.368453 30 C 10.323055 11.429457 11.446178 10.350719 9.120965 31 C 8.969707 10.100018 10.178246 9.135210 7.873584 32 H 7.940294 8.389093 8.111445 7.339806 6.831433 33 H 9.098721 10.063303 10.119534 9.214540 8.156725 34 H 5.101015 5.995352 5.840102 4.722201 3.528036 35 H 6.800798 8.069981 8.397423 7.540834 6.166304 36 H 2.928286 4.248911 5.272150 5.287070 4.290796 37 H 1.085024 2.132648 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874317 3.410144 2.158115 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084234 41 H 8.244095 9.036026 8.656746 7.381723 6.399162 42 H 11.916327 12.911654 12.736541 11.525834 10.407194 43 H 11.054650 12.213254 12.312931 11.263321 10.000928 44 H 7.088636 8.245724 8.555081 7.776953 6.541105 45 H 5.419279 6.517958 6.812277 6.091289 4.901662 46 H 6.433230 7.420228 7.299543 6.144493 4.914648 47 H 6.774063 7.930418 8.086464 7.124121 5.812669 48 H 7.825988 8.928258 8.927684 7.816097 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385001 32 H 5.616956 5.600292 6.417959 7.181071 7.194816 33 H 3.148147 3.671628 4.080230 4.070583 3.593790 34 H 3.193329 3.609410 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996902 5.053599 4.100531 36 H 7.294817 8.306224 9.593913 10.024531 9.210574 37 H 8.335449 9.139985 10.509782 11.159178 10.518738 38 H 10.049576 10.624845 12.009962 12.843245 12.381176 39 H 8.134058 8.165229 9.447502 10.583516 10.567207 40 H 5.881338 6.107115 7.445923 8.457186 8.301716 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741664 3.991344 4.929888 4.986179 4.051226 45 H 3.459953 4.486552 5.711445 6.135349 5.431479 46 H 3.321365 3.651456 4.732493 5.438037 5.221050 47 H 4.004022 4.723062 5.635192 5.956285 5.402155 48 H 2.662843 3.187461 3.923780 4.232158 3.844608 31 32 33 34 35 31 C 0.000000 32 H 6.462111 0.000000 33 H 3.094454 4.161893 0.000000 34 H 4.431156 5.026035 4.972620 0.000000 35 H 2.829465 7.117589 4.766395 3.474561 0.000000 36 H 7.850881 8.751902 8.539383 5.213390 5.205143 37 H 9.141963 8.403495 9.278397 5.631074 6.814888 38 H 11.035672 9.149361 10.906102 7.019992 8.938923 39 H 9.429207 7.385973 9.487634 5.010162 8.078580 40 H 7.113758 6.459408 7.565863 2.740037 5.624280 41 H 3.368894 5.262461 4.235567 3.170676 4.520368 42 H 3.389605 7.960987 4.837558 6.929719 6.060491 43 H 2.135754 7.984217 4.096516 6.552614 4.572662 44 H 2.806491 5.154002 2.676844 3.641807 2.556951 45 H 4.104420 4.599068 3.786387 2.555047 3.024809 46 H 4.246074 7.405854 6.245118 2.639477 3.062180 47 H 4.424373 8.587221 6.821982 3.870946 2.512267 48 H 3.062522 7.870430 5.725283 3.736995 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707937 2.456662 0.000000 39 H 6.301646 4.959094 4.305496 0.000000 40 H 4.763466 4.299951 4.958050 2.472599 0.000000 41 H 8.202800 8.801669 10.082784 7.316150 5.416157 42 H 11.087535 12.242306 13.914786 11.558736 9.475768 43 H 9.723461 11.167145 13.133748 11.532023 9.223410 44 H 6.023861 7.103689 9.055070 8.290328 6.096538 45 H 4.826095 5.525911 7.338657 6.660632 4.587124 46 H 5.803123 6.868275 8.444911 6.372314 4.036978 47 H 5.371097 6.958219 8.858585 7.544106 5.157630 48 H 6.700428 8.105733 9.917366 8.081583 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522126 0.000000 44 H 4.477585 5.986159 4.529480 0.000000 45 H 4.562593 7.194355 6.082831 1.772391 0.000000 46 H 3.490519 6.393199 6.056326 4.762127 4.404014 47 H 4.891511 6.870247 5.982050 4.903854 4.822663 48 H 3.550619 5.129053 4.541983 4.412031 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303347 0.0724282 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594707677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= -0.000025 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3301 3035. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2603 447. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 -0.000000054 0.000000611 0.000000202 2 9 0.000000306 0.000001075 0.000000655 3 9 -0.000000335 0.000000496 -0.000000048 4 8 -0.000000157 -0.000000001 -0.000000137 5 7 0.000000779 0.000000019 0.000000245 6 7 0.000000722 -0.000000573 0.000000416 7 7 0.000000687 -0.000000439 0.000000362 8 7 -0.000000257 0.000000035 -0.000000122 9 7 -0.000000461 -0.000002036 -0.000001129 10 6 0.000000830 -0.000000858 0.000000431 11 6 0.000000765 0.000000063 0.000000564 12 6 0.000000439 0.000000110 0.000000383 13 6 0.000000103 0.000000314 0.000000156 14 6 -0.000000123 0.000000639 0.000000137 15 6 -0.000000536 0.000000774 -0.000000086 16 6 -0.000000060 0.000000354 0.000000043 17 6 -0.000000045 0.000000168 0.000000009 18 6 -0.000000133 -0.000000147 -0.000000135 19 6 -0.000000392 -0.000001724 -0.000000952 20 6 -0.000000205 -0.000000523 -0.000000323 21 6 -0.000000069 -0.000000731 -0.000000384 22 6 -0.000000092 -0.000001113 -0.000000587 23 6 -0.000000380 -0.000001293 -0.000000738 24 6 -0.000000498 -0.000001133 -0.000000755 25 6 -0.000000374 -0.000000767 -0.000000541 26 6 0.000000032 0.000000564 0.000000223 27 6 -0.000000162 0.000000425 0.000000061 28 6 -0.000000165 0.000000602 0.000000154 29 6 -0.000000024 0.000001003 0.000000350 30 6 0.000000139 0.000001127 0.000000524 31 6 0.000000167 0.000000883 0.000000476 32 1 0.000000933 -0.000001025 0.000000267 33 1 0.000000886 0.000000203 0.000000760 34 1 -0.000000157 -0.000000105 -0.000000148 35 1 -0.000000025 0.000000888 0.000000325 36 1 -0.000000013 0.000000127 0.000000058 37 1 0.000000046 -0.000000547 -0.000000188 38 1 -0.000000054 -0.000001248 -0.000000538 39 1 -0.000000589 -0.000001300 -0.000000919 40 1 -0.000000491 -0.000000603 -0.000000583 41 1 -0.000000264 0.000000155 -0.000000135 42 1 -0.000000047 0.000001137 0.000000406 43 1 0.000000239 0.000001404 0.000000725 44 1 0.000000579 0.000000442 0.000000567 45 1 0.000000463 0.000000040 0.000000375 46 1 -0.000000693 0.000000546 -0.000000291 47 1 -0.000000691 0.000000975 -0.000000111 48 1 -0.000000570 0.000000987 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000035 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -4.18D-11 DEPred=-1.04D-11 R= 4.04D+00 Trust test= 4.04D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.92270960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00000 0.00000 0.00000 0.00000 3.27796 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00000 0.00000 2.55618 R4 2.53800 -0.00000 0.00000 -0.00000 -0.00000 2.53800 R5 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R6 1.84686 0.00000 0.00000 0.00000 0.00000 1.84686 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54078 -0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 0.00000 0.00000 -0.00000 -0.00000 2.73032 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49728 -0.00000 0.00000 -0.00000 -0.00000 2.49728 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77558 -0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69990 -0.00000 0.00000 0.00000 0.00000 2.69990 R33 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64947 -0.00000 0.00000 -0.00000 -0.00000 2.64947 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 0.00000 0.00000 0.00000 2.64756 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25683 -0.00000 0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00000 0.00000 -0.00000 -0.00000 1.78796 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01000 -0.00000 0.00000 -0.00000 -0.00000 2.01000 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89869 -0.00000 0.00000 -0.00000 -0.00000 1.89869 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A26 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A27 1.94611 0.00000 0.00000 -0.00000 -0.00000 1.94611 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A33 1.92400 -0.00000 0.00000 0.00000 0.00000 1.92400 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A56 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09508 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11983 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11305 -0.00000 0.00000 0.00000 0.00000 -3.11305 D5 1.27973 -0.00000 0.00000 -0.00000 -0.00000 1.27973 D6 -0.82494 0.00000 0.00000 -0.00000 -0.00000 -0.82494 D7 -2.92424 -0.00000 0.00000 -0.00000 -0.00000 -2.92424 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11118 -0.00000 0.00000 0.00000 0.00000 3.11118 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 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D121 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000020 0.000004 NO Predicted change in Energy=-7.588300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976630 6.695423 2 9 0 -1.994689 10.815158 2.800201 3 9 0 2.387075 9.360044 -0.035989 4 8 0 1.081034 8.426379 4.479690 5 7 0 1.111801 11.204133 5.090489 6 7 0 2.122536 10.931643 5.940626 7 7 0 2.691101 12.623260 4.552739 8 7 0 -0.489727 7.380864 6.490459 9 7 0 3.765536 4.212352 11.970362 10 6 0 3.042676 11.807426 5.578793 11 6 0 1.467793 12.209656 4.271996 12 6 0 -0.110349 10.433934 5.116217 13 6 0 -0.055248 9.193683 4.184282 14 6 0 -1.352903 8.342864 4.379060 15 6 0 -1.366160 7.118963 3.456169 16 6 0 -1.476038 7.894209 5.808496 17 6 0 -2.183964 7.277356 8.050533 18 6 0 -0.864696 7.031785 7.769193 19 6 0 2.980425 4.692418 11.260084 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115383 6.360279 10.059254 22 6 0 0.815467 5.786632 10.908686 23 6 0 2.015173 5.282115 10.387268 24 6 0 2.268685 5.360138 9.011574 25 6 0 1.328049 5.933148 8.170866 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185423 9.289385 1.978350 28 6 0 1.299989 9.719850 0.665842 29 6 0 0.336209 10.505670 0.054437 30 6 0 -0.782281 10.869043 0.796883 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000107 11.862391 6.079607 33 1 0 0.813055 12.606183 3.508454 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977338 4.142493 36 1 0 -2.733959 7.070006 8.957329 37 1 0 -1.029269 6.766958 10.479615 38 1 0 0.623748 5.734119 11.974932 39 1 0 3.197066 4.969499 8.608824 40 1 0 1.518899 5.987251 7.104934 41 1 0 1.958327 8.675354 2.423475 42 1 0 0.459789 10.823367 -0.974723 43 1 0 -1.569053 11.481934 0.371090 44 1 0 -0.941551 11.084405 4.839246 45 1 0 -0.251308 10.109638 6.148737 46 1 0 -0.485287 6.498879 3.638159 47 1 0 -2.260635 6.517198 3.635756 48 1 0 -1.365683 7.427311 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441390 3.879046 5.595334 2.844282 0.000000 6 N 5.931243 5.179515 6.185453 3.081462 1.348543 7 N 7.626792 5.319516 5.638921 4.495716 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375179 9 N 9.342805 12.683417 13.135880 9.004151 10.161690 10 C 7.211649 5.837826 6.159973 4.060486 2.081029 11 C 6.590647 4.012429 5.246342 3.808662 1.344522 12 C 4.083913 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712548 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333866 9.519655 4.973066 5.919756 18 C 2.540638 6.346784 8.770157 4.068364 5.337647 19 C 8.183164 11.567598 12.236832 7.970188 9.162865 20 C 3.979676 7.629914 9.467178 4.744726 6.048311 21 C 4.695248 8.721902 10.824732 6.068914 7.046810 22 C 6.069246 9.946385 11.620031 6.954911 7.955409 23 C 6.759228 10.210638 11.198754 6.757107 7.996389 24 C 6.292591 9.301331 9.893011 5.599137 7.132010 25 C 4.977814 7.982396 8.956429 4.461166 6.108909 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602182 1.352672 4.066159 3.684594 3.674991 32 H 7.998997 6.912943 6.801774 4.784026 3.123134 33 H 6.771954 3.404822 5.057473 4.299519 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225200 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036818 6.843488 37 H 4.419105 8.734606 11.356646 6.573139 7.301737 38 H 6.765908 10.809665 12.669605 7.977220 8.806520 39 H 7.118194 9.739925 9.729633 5.785962 7.456384 40 H 4.922001 7.361026 7.944950 3.610121 5.607100 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364210 2.554670 4.507669 5.765411 5.434785 44 H 4.146798 2.310692 6.149885 3.359350 2.072127 45 H 3.494272 3.840550 6.765633 2.719231 2.043495 46 H 4.204409 4.648734 5.471388 2.622364 5.176811 47 H 3.462212 4.386495 6.569984 3.940044 5.954572 48 H 4.608838 3.468013 4.877591 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430797 0.000000 9 N 9.176385 11.265829 7.627323 0.000000 10 C 1.320824 1.357194 5.736154 9.952880 0.000000 11 C 2.201439 1.321502 5.663100 11.335843 2.085608 12 C 2.431695 3.599830 3.369527 10.035431 3.470162 13 C 3.293629 4.409103 2.965390 10.001754 4.286426 14 C 4.606403 5.891174 2.475585 10.044272 5.723955 15 C 5.734113 6.925396 3.169171 10.357325 6.776802 16 C 4.710966 6.426967 1.304380 8.888125 5.982041 17 C 6.029218 8.036138 2.305425 7.756020 7.344985 18 C 5.241765 7.365722 1.377540 6.858430 6.547683 19 C 8.243818 10.390883 6.482208 1.162479 9.105179 20 C 5.630251 7.867191 2.461140 5.389747 6.854091 21 C 6.547423 8.799034 3.730687 4.829850 7.727825 22 C 7.270570 9.521321 4.875021 3.508335 8.343751 23 C 7.190363 9.401650 5.085704 2.591206 8.170488 24 C 6.363470 8.533029 4.248316 3.508902 7.345106 25 C 5.530835 7.726989 2.867744 4.831009 6.645745 26 C 4.018067 4.363503 4.421553 11.335315 4.647514 27 C 4.390311 4.473172 5.177616 11.501024 4.770022 28 C 5.474338 5.047073 6.526875 12.814196 5.615338 29 C 6.166007 5.501311 7.202011 13.905229 6.287928 30 C 5.907620 5.408153 6.683547 13.778273 6.194960 31 C 4.902424 4.858702 5.358713 12.559587 5.424183 32 H 2.100209 2.150289 6.357004 9.658112 1.081901 33 H 3.230214 2.148926 6.155774 12.279145 3.145715 34 H 3.253736 5.037947 1.905806 8.155855 4.394675 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899151 8.925823 3.349426 7.712845 8.199217 37 H 6.919602 9.124981 4.072020 5.633692 8.124352 38 H 8.103917 10.335529 5.833613 3.490935 9.145866 39 H 6.619748 8.676859 4.888209 3.492330 7.480787 40 H 5.115369 7.205857 2.520776 5.645355 6.206886 41 H 4.181885 4.544963 4.920268 10.692401 4.576213 42 H 7.113262 6.226652 8.275346 14.906666 7.112541 43 H 6.704505 6.077642 7.445160 14.691759 6.963775 44 H 3.259602 3.955543 4.080058 10.965154 4.116279 45 H 2.520742 4.186081 2.760404 9.208927 3.749353 46 H 5.634846 6.959450 2.985554 9.629294 6.662826 47 H 6.634149 7.914830 3.468625 10.540052 7.738670 48 H 6.076897 6.932245 4.175802 11.318454 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206959 4.782685 4.811616 3.912248 4.669270 18 C 6.669426 4.379719 4.263871 3.667461 4.342953 19 C 10.374503 8.959073 8.918726 8.913584 9.256458 20 C 7.386167 5.359539 5.275983 4.929740 5.473938 21 C 8.379381 6.405334 6.522813 6.142206 6.763193 22 C 9.258856 7.483799 7.588396 7.339766 7.878745 23 C 9.256727 7.670923 7.619976 7.537286 7.927645 24 C 8.367851 6.824736 6.587829 6.593386 6.867904 25 C 7.390214 5.626451 5.332678 5.231828 5.558174 26 C 3.299746 2.514497 1.523586 2.534748 2.994842 27 C 3.724048 3.582629 2.532698 3.619725 3.661318 28 C 4.385389 4.722796 3.806958 4.766751 4.653910 29 C 4.687415 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420315 4.634200 31 C 3.660610 3.108406 2.562015 3.123686 3.613628 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585505 4.860578 5.904344 34 H 4.397161 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125458 5.740512 5.870901 4.948538 5.668865 37 H 8.625127 6.561796 6.816812 6.309119 7.040327 38 H 10.098526 8.346804 8.551249 8.271032 8.857023 39 H 8.615006 7.279928 6.928048 7.069138 7.210623 40 H 6.837139 5.136383 4.614038 4.607227 4.787256 41 H 4.018575 3.823988 2.724626 3.859936 3.813269 42 H 5.519595 6.129948 5.434746 6.172661 6.057186 43 H 4.996908 5.073692 4.697673 5.095518 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068711 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862980 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715883 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281015 6.755767 27 C 4.868255 7.229968 6.544739 10.512123 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897763 9.538755 30 C 5.869174 8.214644 7.958922 12.719561 9.088155 31 C 4.527891 6.852968 6.606898 11.479949 7.760431 32 H 6.768171 7.946687 7.060861 8.904247 7.157151 33 H 5.721261 7.616364 7.214059 11.287734 8.079081 34 H 2.423307 4.170787 3.155574 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674488 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264780 9.746493 6.893092 42 H 7.638027 10.050815 9.622183 13.915195 10.609144 43 H 6.515045 8.776699 8.662094 13.614899 9.866101 44 H 3.376755 5.133184 5.001422 9.872515 6.121799 45 H 2.554184 3.920945 3.532039 8.118882 4.475622 46 H 2.763856 4.791720 4.182509 8.565524 5.078146 47 H 2.689340 4.480399 4.393033 9.430213 5.579036 48 H 3.434342 5.703699 5.399226 10.233802 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029962 9.070147 9.021931 7.912597 6.702599 27 C 8.693260 9.599846 9.351823 8.128880 7.044993 28 C 10.076020 10.982750 10.710326 9.465554 8.406264 29 C 10.839030 11.845409 11.699224 10.509104 9.368464 30 C 10.323044 11.429447 11.446178 10.350729 9.120975 31 C 8.969695 10.100008 10.178245 9.135220 7.873594 32 H 7.940283 8.389087 8.111470 7.339861 6.831485 33 H 9.098697 10.063285 10.119542 9.214573 8.156757 34 H 5.101006 5.995345 5.840103 4.722211 3.528049 35 H 6.800794 8.069978 8.397423 7.540836 6.166307 36 H 2.928291 4.248914 5.272147 5.287063 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244087 9.036019 8.656749 7.381737 6.399176 42 H 11.916318 12.911646 12.736543 11.525845 10.407205 43 H 11.054639 12.213244 12.312930 11.263330 10.000937 44 H 7.088611 8.245703 8.555077 7.776965 6.541118 45 H 5.419254 6.517937 6.812273 6.091302 4.901678 46 H 6.433234 7.420230 7.299540 6.144484 4.914639 47 H 6.774072 7.930425 8.086462 7.124111 5.812658 48 H 7.825989 8.928259 8.927681 7.816092 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600279 6.417941 7.181053 7.194800 33 H 3.148161 3.671651 4.080253 4.070599 3.593796 34 H 3.193329 3.609411 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024530 9.210571 37 H 8.335429 9.139967 10.509764 11.159159 10.518717 38 H 10.049561 10.624832 12.009949 12.843231 12.381161 39 H 8.134077 8.165250 9.447523 10.583535 10.567225 40 H 5.881361 6.107140 7.445946 8.457208 8.301736 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651460 4.732497 5.438041 5.221053 47 H 4.004022 4.723063 5.635194 5.956286 5.402156 48 H 2.662844 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462099 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026043 4.972634 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850878 8.751907 8.539367 5.213390 5.205144 37 H 9.141942 8.403459 9.278350 5.631058 6.814880 38 H 11.035656 9.149338 10.906069 7.019980 8.938918 39 H 9.429225 7.386053 9.487688 5.010180 8.078586 40 H 7.113778 6.459486 7.565919 2.740067 5.624287 41 H 3.368894 5.262450 4.235593 3.170677 4.520368 42 H 3.389605 7.960967 4.837572 6.929719 6.060490 43 H 2.135754 7.984201 4.096515 6.552614 4.572660 44 H 2.806492 5.154002 2.676836 3.641806 2.556948 45 H 4.104422 4.599071 3.786383 2.555045 3.024814 46 H 4.246076 7.405855 6.245132 2.639474 3.062180 47 H 4.424374 8.587222 6.821987 3.870945 2.512267 48 H 3.062524 7.870425 5.725294 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301638 4.959095 4.305496 0.000000 40 H 4.763457 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801653 10.082773 7.316172 5.416184 42 H 11.087534 12.242287 13.914773 11.558755 9.475789 43 H 9.723457 11.167123 13.133732 11.532041 9.223429 44 H 6.023847 7.103647 9.055039 8.290353 6.096567 45 H 4.826086 5.525870 7.338627 6.660657 4.587158 46 H 5.803127 6.868282 8.444916 6.372302 4.036960 47 H 5.371105 6.958236 8.858597 7.544088 5.157607 48 H 6.700432 8.105736 9.917368 8.081575 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393203 6.056330 4.762126 4.404013 47 H 4.891513 6.870249 5.982051 4.903851 4.822664 48 H 3.550619 5.129055 4.541986 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9593461865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11706.chk" B after Tr= 0.000019 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 2936. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2278 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2810 2688. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75143209 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 0.000000004 0.000000595 0.000000231 2 9 0.000000326 0.000001063 0.000000632 3 9 -0.000000311 0.000000472 -0.000000053 4 8 -0.000000099 -0.000000015 -0.000000044 5 7 0.000000558 -0.000000223 0.000000544 6 7 0.000000565 -0.000000469 0.000000105 7 7 0.000001145 -0.000000353 0.000000564 8 7 -0.000000163 0.000000028 -0.000000161 9 7 -0.000000395 -0.000002072 -0.000001072 10 6 0.000000825 -0.000000653 0.000000336 11 6 0.000000811 -0.000000232 0.000000586 12 6 0.000000464 0.000000231 0.000000408 13 6 -0.000000011 0.000000351 0.000000157 14 6 -0.000000176 0.000000614 0.000000126 15 6 -0.000000552 0.000000805 -0.000000093 16 6 -0.000000129 0.000000393 0.000000108 17 6 -0.000000096 0.000000151 0.000000039 18 6 -0.000000150 -0.000000077 -0.000000221 19 6 -0.000000635 -0.000001569 -0.000001167 20 6 -0.000000212 -0.000000541 -0.000000398 21 6 -0.000000100 -0.000000743 -0.000000244 22 6 -0.000000056 -0.000001181 -0.000000566 23 6 -0.000000212 -0.000001383 -0.000000694 24 6 -0.000000430 -0.000001136 -0.000000592 25 6 -0.000000333 -0.000000746 -0.000000587 26 6 0.000000004 0.000000557 0.000000240 27 6 -0.000000147 0.000000416 0.000000064 28 6 -0.000000174 0.000000652 0.000000103 29 6 -0.000000034 0.000000967 0.000000364 30 6 0.000000126 0.000001129 0.000000551 31 6 0.000000154 0.000000936 0.000000462 32 1 0.000000885 -0.000001024 0.000000237 33 1 0.000000804 0.000000259 0.000000643 34 1 -0.000000130 -0.000000129 -0.000000164 35 1 -0.000000008 0.000000867 0.000000335 36 1 -0.000000042 0.000000135 0.000000027 37 1 0.000000026 -0.000000594 -0.000000190 38 1 -0.000000098 -0.000001265 -0.000000565 39 1 -0.000000603 -0.000001249 -0.000000940 40 1 -0.000000465 -0.000000571 -0.000000580 41 1 -0.000000252 0.000000136 -0.000000130 42 1 -0.000000053 0.000001139 0.000000405 43 1 0.000000253 0.000001401 0.000000720 44 1 0.000000581 0.000000426 0.000000611 45 1 0.000000465 0.000000010 0.000000307 46 1 -0.000000682 0.000000531 -0.000000287 47 1 -0.000000674 0.000000986 -0.000000113 48 1 -0.000000574 0.000000975 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000047 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 3.46D-11 DEPred=-7.59D-12 R=-4.55D+00 Trust test=-4.55D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00185 0.00301 0.00323 0.00413 0.00619 Eigenvalues --- 0.00811 0.00962 0.01138 0.01417 0.01638 Eigenvalues --- 0.01809 0.01930 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02421 Eigenvalues --- 0.02501 0.02554 0.03244 0.04661 0.04690 Eigenvalues --- 0.04903 0.05158 0.05487 0.05553 0.05596 Eigenvalues --- 0.05729 0.05959 0.06747 0.06905 0.07360 Eigenvalues --- 0.07468 0.08555 0.08595 0.09847 0.12784 Eigenvalues --- 0.15107 0.15596 0.15769 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16183 0.16875 0.18383 Eigenvalues --- 0.19027 0.19352 0.20952 0.22022 0.22130 Eigenvalues --- 0.22382 0.22972 0.23275 0.23420 0.23980 Eigenvalues --- 0.24348 0.24574 0.24806 0.24951 0.25019 Eigenvalues --- 0.25142 0.25264 0.25813 0.26152 0.27046 Eigenvalues --- 0.27826 0.29573 0.29833 0.30723 0.31517 Eigenvalues --- 0.33055 0.33736 0.34439 0.34507 0.34533 Eigenvalues --- 0.34595 0.34689 0.34799 0.35338 0.35419 Eigenvalues --- 0.35429 0.35465 0.35493 0.35498 0.35669 Eigenvalues --- 0.35829 0.35975 0.36087 0.36628 0.37087 Eigenvalues --- 0.40159 0.40314 0.41142 0.42223 0.42448 Eigenvalues --- 0.43010 0.44589 0.45512 0.46000 0.46718 Eigenvalues --- 0.46886 0.46967 0.47586 0.47773 0.48055 Eigenvalues --- 0.48309 0.49153 0.49372 0.51035 0.51620 Eigenvalues --- 0.52586 0.54032 0.54367 0.56556 0.59611 Eigenvalues --- 0.63470 0.67740 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-4.38942099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84971155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00000 0.00000 -0.00000 -0.00000 3.27796 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55618 -0.00000 0.00000 -0.00000 -0.00000 2.55618 R4 2.53800 0.00000 0.00000 0.00000 0.00000 2.53800 R5 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R6 1.84686 -0.00000 0.00000 -0.00000 -0.00000 1.84686 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54078 0.00000 0.00000 -0.00000 -0.00000 2.54078 R9 2.73032 -0.00000 0.00000 0.00000 0.00000 2.73032 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49728 0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 0.00000 0.00000 2.77558 R32 2.69990 -0.00000 0.00000 -0.00000 -0.00000 2.69990 R33 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64947 -0.00000 0.00000 0.00000 0.00000 2.64947 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64756 -0.00000 0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85599 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000032 0.000004 NO Predicted change in Energy=-1.888592D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7346 -DE/DX = 0.0 ! ! R2 R(1,17) 1.713 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3527 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3431 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4026 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9773 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3485 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3445 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4448 -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) 1.3215 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3044 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3775 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1625 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0812 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5523 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0912 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0914 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5639 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5236 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5329 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5032 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0935 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0929 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0927 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3711 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0806 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4688 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4287 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4024 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4018 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3846 -DE/DX = 0.0 ! ! R36 R(21,37) 1.085 -DE/DX = 0.0 ! ! R37 R(22,23) 1.402 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0846 -DE/DX = 0.0 ! ! R39 R(23,24) 1.401 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3856 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0842 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3951 -DE/DX = 0.0 ! ! R44 R(26,31) 1.396 -DE/DX = 0.0 ! ! R45 R(27,28) 1.386 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3857 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3908 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0841 -DE/DX = 0.0 ! ! R50 R(30,31) 1.385 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0844 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6621 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3404 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.66 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0007 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.307 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4423 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2553 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2859 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1646 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5586 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2753 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4775 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9472 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.572 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.6553 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7868 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5286 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5436 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5811 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.5949 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8403 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3877 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.273 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2956 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6623 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3589 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5037 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4124 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9937 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4806 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0397 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3352 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2368 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3504 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6272 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6633 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6398 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2623 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5918 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.841 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5508 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4386 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6788 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8684 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0165 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6572 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.321 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1783 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9223 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8994 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8061 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2479 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9379 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7491 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2863 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9624 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9625 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0393 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9979 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7331 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9586 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3079 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8122 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.342 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.844 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3325 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6296 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0325 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0088 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5685 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4227 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5903 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9677 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.442 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1621 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3805 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4574 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3245 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4356 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.24 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3309 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6387 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0302 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9902 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0203 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0481 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6225 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3829 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3647 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.3231 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.2654 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.5465 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1402 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.2574 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1901 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5695 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.1043 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.5163 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.4234 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.6445 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.7541 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.285 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.6472 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.5375 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0501 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5162 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0586 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6166 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1463 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4978 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4684 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0312 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7817 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9932 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.1456 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.3921 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.5084 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.0898 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.6637 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.4358 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.2577 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.9888 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.0883 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.4072 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5356 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.8159 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.6789 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3784 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.9019 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.0035 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.9462 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.7735 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6809 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.805 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.564 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5602 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.9803 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8956 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.714 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7473 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.468 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7655 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2678 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0524 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.871 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.0957 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6889 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.4038 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.1638 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.4682 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9642 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.3327 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2349 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7303 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8799 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8863 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2634 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.7619 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.2994 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.1319 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.8067 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3805 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6639 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5588 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3968 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5583 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0516 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3818 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8884 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3546 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8266 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6144 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8576 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8353 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0323 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3615 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4414 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9907 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2035 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2066 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9937 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.004 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5082 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7824 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2782 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1498 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8597 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0221 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9684 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6718 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1595 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8231 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0082 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9502 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0376 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0593 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9528 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9665 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0332 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0214 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9789 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0091 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9539 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9906 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0464 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8099 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.024 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2263 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976630 6.695423 2 9 0 -1.994689 10.815158 2.800201 3 9 0 2.387075 9.360044 -0.035989 4 8 0 1.081034 8.426379 4.479690 5 7 0 1.111801 11.204133 5.090489 6 7 0 2.122536 10.931643 5.940626 7 7 0 2.691101 12.623260 4.552739 8 7 0 -0.489727 7.380864 6.490459 9 7 0 3.765536 4.212352 11.970362 10 6 0 3.042676 11.807426 5.578793 11 6 0 1.467793 12.209656 4.271996 12 6 0 -0.110349 10.433934 5.116217 13 6 0 -0.055248 9.193683 4.184282 14 6 0 -1.352903 8.342864 4.379060 15 6 0 -1.366160 7.118963 3.456169 16 6 0 -1.476038 7.894209 5.808496 17 6 0 -2.183964 7.277356 8.050533 18 6 0 -0.864696 7.031785 7.769193 19 6 0 2.980425 4.692418 11.260084 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115383 6.360279 10.059254 22 6 0 0.815467 5.786632 10.908686 23 6 0 2.015173 5.282115 10.387268 24 6 0 2.268685 5.360138 9.011574 25 6 0 1.328049 5.933148 8.170866 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185423 9.289385 1.978350 28 6 0 1.299989 9.719850 0.665842 29 6 0 0.336209 10.505670 0.054437 30 6 0 -0.782281 10.869043 0.796883 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000107 11.862391 6.079607 33 1 0 0.813055 12.606183 3.508454 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977338 4.142493 36 1 0 -2.733959 7.070006 8.957329 37 1 0 -1.029269 6.766958 10.479615 38 1 0 0.623748 5.734119 11.974932 39 1 0 3.197066 4.969499 8.608824 40 1 0 1.518899 5.987251 7.104934 41 1 0 1.958327 8.675354 2.423475 42 1 0 0.459789 10.823367 -0.974723 43 1 0 -1.569053 11.481934 0.371090 44 1 0 -0.941551 11.084405 4.839246 45 1 0 -0.251308 10.109638 6.148737 46 1 0 -0.485287 6.498879 3.638159 47 1 0 -2.260635 6.517198 3.635756 48 1 0 -1.365683 7.427311 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916350 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634436 4.241110 4.792580 0.000000 5 N 5.441390 3.879046 5.595334 2.844282 0.000000 6 N 5.931243 5.179515 6.185453 3.081462 1.348543 7 N 7.626792 5.319516 5.638921 4.495716 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375179 9 N 9.342805 12.683417 13.135880 9.004151 10.161690 10 C 7.211649 5.837826 6.159973 4.060486 2.081029 11 C 6.590647 4.012429 5.246342 3.808662 1.344522 12 C 4.083913 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878862 1.402553 2.495020 14 C 2.845500 3.002819 5.874926 2.437447 3.842884 15 C 3.712548 3.806205 5.595032 2.957311 5.049743 16 C 1.734623 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333866 9.519655 4.973066 5.919756 18 C 2.540638 6.346784 8.770157 4.068364 5.337647 19 C 8.183164 11.567598 12.236832 7.970188 9.162865 20 C 3.979676 7.629914 9.467178 4.744726 6.048311 21 C 4.695248 8.721902 10.824732 6.068914 7.046810 22 C 6.069246 9.946385 11.620031 6.954911 7.955409 23 C 6.759228 10.210638 11.198754 6.757107 7.996389 24 C 6.292591 9.301331 9.893011 5.599137 7.132010 25 C 4.977814 7.982396 8.956429 4.461166 6.108909 26 C 5.260878 2.372472 3.623992 2.357430 3.010316 27 C 6.418401 3.621675 2.346598 2.648090 3.654736 28 C 7.588177 4.075548 1.343050 4.033168 4.670762 29 C 7.835390 3.614981 2.350891 4.945814 5.143075 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602182 1.352672 4.066159 3.684594 3.674991 32 H 7.998997 6.912943 6.801774 4.784026 3.123134 33 H 6.771954 3.404822 5.057473 4.299519 2.134907 34 H 4.096821 4.775338 5.736814 0.977314 3.240281 35 H 2.843563 2.286118 6.225200 3.355306 4.111166 36 H 2.447719 7.244508 10.599482 6.036818 6.843488 37 H 4.419105 8.734606 11.356646 6.573139 7.301737 38 H 6.765908 10.809665 12.669605 7.977220 8.806520 39 H 7.118194 9.739925 9.729633 5.785962 7.456384 40 H 4.922001 7.361026 7.944950 3.610121 5.607100 41 H 6.555293 4.510767 2.588742 2.249367 3.771511 42 H 8.869088 4.502731 2.595567 5.990168 6.112029 43 H 7.364210 2.554670 4.507669 5.765411 5.434785 44 H 4.146798 2.310692 6.149885 3.359350 2.072127 45 H 3.494272 3.840550 6.765633 2.719231 2.043495 46 H 4.204409 4.648734 5.471388 2.622364 5.176811 47 H 3.462212 4.386495 6.569984 3.940044 5.954572 48 H 4.608838 3.468013 4.877591 3.358149 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430797 0.000000 9 N 9.176385 11.265829 7.627323 0.000000 10 C 1.320824 1.357194 5.736154 9.952880 0.000000 11 C 2.201439 1.321502 5.663100 11.335843 2.085608 12 C 2.431695 3.599830 3.369527 10.035431 3.470162 13 C 3.293629 4.409103 2.965390 10.001754 4.286426 14 C 4.606403 5.891174 2.475585 10.044272 5.723955 15 C 5.734113 6.925396 3.169171 10.357325 6.776802 16 C 4.710966 6.426967 1.304380 8.888125 5.982041 17 C 6.029218 8.036138 2.305425 7.756020 7.344985 18 C 5.241765 7.365722 1.377540 6.858430 6.547683 19 C 8.243818 10.390883 6.482208 1.162479 9.105179 20 C 5.630251 7.867191 2.461140 5.389747 6.854091 21 C 6.547423 8.799034 3.730687 4.829850 7.727825 22 C 7.270570 9.521321 4.875021 3.508335 8.343751 23 C 7.190363 9.401650 5.085704 2.591206 8.170488 24 C 6.363470 8.533029 4.248316 3.508902 7.345106 25 C 5.530835 7.726989 2.867744 4.831009 6.645745 26 C 4.018067 4.363503 4.421553 11.335315 4.647514 27 C 4.390311 4.473172 5.177616 11.501024 4.770022 28 C 5.474338 5.047073 6.526875 12.814196 5.615338 29 C 6.166007 5.501311 7.202011 13.905229 6.287928 30 C 5.907620 5.408153 6.683547 13.778273 6.194960 31 C 4.902424 4.858702 5.358713 12.559587 5.424183 32 H 2.100209 2.150289 6.357004 9.658112 1.081901 33 H 3.230214 2.148926 6.155774 12.279145 3.145715 34 H 3.253736 5.037947 1.905806 8.155855 4.394675 35 H 5.082963 6.123448 3.320573 10.941008 6.138305 36 H 6.899151 8.925823 3.349426 7.712845 8.199217 37 H 6.919602 9.124981 4.072020 5.633692 8.124352 38 H 8.103917 10.335529 5.833613 3.490935 9.145866 39 H 6.619748 8.676859 4.888209 3.492330 7.480787 40 H 5.115369 7.205857 2.520776 5.645355 6.206886 41 H 4.181885 4.544963 4.920268 10.692401 4.576213 42 H 7.113262 6.226652 8.275346 14.906666 7.112541 43 H 6.704505 6.077642 7.445160 14.691759 6.963775 44 H 3.259602 3.955543 4.080058 10.965154 4.116279 45 H 2.520742 4.186081 2.760404 9.208927 3.749353 46 H 5.634846 6.959450 2.985554 9.629294 6.662826 47 H 6.634149 7.914830 3.468625 10.540052 7.738670 48 H 6.076897 6.932245 4.175802 11.318454 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379859 1.552341 0.000000 14 C 4.787471 2.541637 1.563887 0.000000 15 C 5.883198 3.914314 2.559902 1.532918 0.000000 16 C 5.445187 2.965563 2.518998 1.503243 2.479218 17 C 7.206959 4.782685 4.811616 3.912248 4.669270 18 C 6.669426 4.379719 4.263871 3.667461 4.342953 19 C 10.374503 8.959073 8.918726 8.913584 9.256458 20 C 7.386167 5.359539 5.275983 4.929740 5.473938 21 C 8.379381 6.405334 6.522813 6.142206 6.763193 22 C 9.258856 7.483799 7.588396 7.339766 7.878745 23 C 9.256727 7.670923 7.619976 7.537286 7.927645 24 C 8.367851 6.824736 6.587829 6.593386 6.867904 25 C 7.390214 5.626451 5.332678 5.231828 5.558174 26 C 3.299746 2.514497 1.523586 2.534748 2.994842 27 C 3.724048 3.582629 2.532698 3.619725 3.661318 28 C 4.385389 4.722796 3.806958 4.766751 4.653910 29 C 4.687415 5.081946 4.350881 5.121835 5.093095 30 C 4.351608 4.392888 3.848361 4.420315 4.634200 31 C 3.660610 3.108406 2.562015 3.123686 3.613628 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855913 3.585505 4.860578 5.904344 34 H 4.397161 2.661771 1.921872 2.470082 3.062073 35 H 4.899173 2.735813 2.167488 1.093491 2.153882 36 H 8.125458 5.740512 5.870901 4.948538 5.668865 37 H 8.625127 6.561796 6.816812 6.309119 7.040327 38 H 10.098526 8.346804 8.551249 8.271032 8.857023 39 H 8.615006 7.279928 6.928048 7.069138 7.210623 40 H 6.837139 5.136383 4.614038 4.607227 4.787256 41 H 4.018575 3.823988 2.724626 3.859936 3.813269 42 H 5.519595 6.129948 5.434746 6.172661 6.057186 43 H 4.996908 5.073692 4.697673 5.095518 5.347372 44 H 2.718989 1.091202 2.188457 2.810166 4.221128 45 H 3.299628 1.091391 2.176350 2.732537 4.175758 46 H 6.068711 4.220177 2.783011 2.168403 1.092503 47 H 6.834476 4.707050 3.511151 2.170146 1.092913 48 H 5.862980 4.236864 2.827206 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735073 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468774 4.227269 0.000000 21 C 4.719456 3.025726 2.501354 3.715883 1.402402 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322717 5.203275 4.267237 1.428727 2.798542 24 C 5.541136 4.942207 3.762445 2.451167 2.423812 25 C 4.158060 3.762395 2.485252 3.716588 1.401812 26 C 3.860724 6.240623 5.749205 10.281015 6.755767 27 C 4.868255 7.229968 6.544739 10.512123 7.359888 28 C 6.122596 8.522756 7.897413 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897763 9.538755 30 C 5.869174 8.214644 7.958922 12.719561 9.088155 31 C 4.527891 6.852968 6.606898 11.479949 7.760431 32 H 6.768171 7.946687 7.060861 8.904247 7.157151 33 H 5.721261 7.616364 7.214059 11.287734 8.079081 34 H 2.423307 4.170787 3.155574 7.093347 3.768569 35 H 2.118879 4.261864 4.330361 9.796775 5.699572 36 H 3.489530 1.080632 2.215237 6.603771 2.939255 37 H 4.825935 2.737565 2.728297 4.581538 2.162645 38 H 6.862946 5.066136 4.646251 2.673963 3.406732 39 H 6.183338 5.881613 4.632053 2.674488 3.407301 40 H 3.779800 4.033574 2.685854 4.591070 2.151789 41 H 4.885020 7.125782 6.264780 9.746493 6.893092 42 H 7.638027 10.050815 9.622183 13.915195 10.609144 43 H 6.515045 8.776699 8.662094 13.614899 9.866101 44 H 3.376755 5.133184 5.001422 9.872515 6.121799 45 H 2.554184 3.920945 3.532039 8.118882 4.475622 46 H 2.763856 4.791720 4.182509 8.565524 5.078146 47 H 2.689340 4.480399 4.393033 9.430213 5.579036 48 H 3.434342 5.703699 5.399226 10.233802 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402038 0.000000 24 C 2.789570 2.427503 1.401031 0.000000 25 C 2.414943 2.789241 2.410066 1.385614 0.000000 26 C 8.029962 9.070147 9.021931 7.912597 6.702599 27 C 8.693260 9.599846 9.351823 8.128880 7.044993 28 C 10.076020 10.982750 10.710326 9.465554 8.406264 29 C 10.839030 11.845409 11.699224 10.509104 9.368464 30 C 10.323044 11.429447 11.446178 10.350729 9.120975 31 C 8.969695 10.100008 10.178245 9.135220 7.873594 32 H 7.940283 8.389087 8.111470 7.339861 6.831485 33 H 9.098697 10.063285 10.119542 9.214573 8.156757 34 H 5.101006 5.995345 5.840103 4.722211 3.528049 35 H 6.800794 8.069978 8.397423 7.540836 6.166307 36 H 2.928291 4.248914 5.272147 5.287063 4.290790 37 H 1.085024 2.132649 3.388497 3.874375 3.403308 38 H 2.146675 1.084618 2.158947 3.409864 3.873832 39 H 3.874318 3.410144 2.158115 1.084757 2.147941 40 H 3.396769 3.873447 3.393703 2.142599 1.084234 41 H 8.244087 9.036019 8.656749 7.381737 6.399176 42 H 11.916318 12.911646 12.736543 11.525845 10.407205 43 H 11.054639 12.213244 12.312930 11.263330 10.000937 44 H 7.088611 8.245703 8.555077 7.776965 6.541118 45 H 5.419254 6.517937 6.812273 6.091302 4.901678 46 H 6.433234 7.420230 7.299540 6.144484 4.914639 47 H 6.774072 7.930425 8.086462 7.124111 5.812658 48 H 7.825989 8.928259 8.927681 7.816092 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408658 1.386038 0.000000 29 C 2.827404 2.429393 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380245 2.723145 2.395680 1.385002 32 H 5.616947 5.600279 6.417941 7.181053 7.194800 33 H 3.148161 3.671651 4.080253 4.070599 3.593796 34 H 3.193329 3.609411 4.993904 5.875524 5.631645 35 H 2.762261 4.039804 4.996901 5.053597 4.100529 36 H 7.294815 8.306223 9.593912 10.024530 9.210571 37 H 8.335429 9.139967 10.509764 11.159159 10.518717 38 H 10.049561 10.624832 12.009949 12.843231 12.381161 39 H 8.134077 8.165250 9.447523 10.583535 10.567225 40 H 5.881361 6.107140 7.445946 8.457208 8.301736 41 H 2.147053 1.082845 2.147942 3.404947 3.868980 42 H 3.911356 3.405919 2.148288 1.084147 2.164119 43 H 3.411631 3.870102 3.379825 2.164112 1.084410 44 H 2.741665 3.991346 4.929889 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431480 46 H 3.321367 3.651460 4.732497 5.438041 5.221053 47 H 4.004022 4.723063 5.635194 5.956286 5.402156 48 H 2.662844 3.187462 3.923781 4.232160 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462099 0.000000 33 H 3.094458 4.161893 0.000000 34 H 4.431156 5.026043 4.972634 0.000000 35 H 2.829463 7.117590 4.766391 3.474561 0.000000 36 H 7.850878 8.751907 8.539367 5.213390 5.205144 37 H 9.141942 8.403459 9.278350 5.631058 6.814880 38 H 11.035656 9.149338 10.906069 7.019980 8.938918 39 H 9.429225 7.386053 9.487688 5.010180 8.078586 40 H 7.113778 6.459486 7.565919 2.740067 5.624287 41 H 3.368894 5.262450 4.235593 3.170677 4.520368 42 H 3.389605 7.960967 4.837572 6.929719 6.060490 43 H 2.135754 7.984201 4.096515 6.552614 4.572660 44 H 2.806492 5.154002 2.676836 3.641806 2.556948 45 H 4.104422 4.599071 3.786383 2.555045 3.024814 46 H 4.246076 7.405855 6.245132 2.639474 3.062180 47 H 4.424374 8.587222 6.821987 3.870945 2.512267 48 H 3.062524 7.870425 5.725294 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301638 4.959095 4.305496 0.000000 40 H 4.763457 4.299950 4.958050 2.472600 0.000000 41 H 8.202800 8.801653 10.082773 7.316172 5.416184 42 H 11.087534 12.242287 13.914773 11.558755 9.475789 43 H 9.723457 11.167123 13.133732 11.532041 9.223429 44 H 6.023847 7.103647 9.055039 8.290353 6.096567 45 H 4.826086 5.525870 7.338627 6.660657 4.587158 46 H 5.803127 6.868282 8.444916 6.372302 4.036960 47 H 5.371105 6.958236 8.858597 7.544088 5.157607 48 H 6.700432 8.105736 9.917368 8.081575 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986161 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393203 6.056330 4.762126 4.404013 47 H 4.891513 6.870249 5.982051 4.903851 4.822664 48 H 3.550619 5.129055 4.541986 4.412031 4.736149 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303348 0.0724281 0.0656465 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09225 -24.81217 -24.80015 -19.22894 -14.49544 Alpha occ. eigenvalues -- -14.42662 -14.42629 -14.41008 -14.39567 -10.33298 Alpha occ. eigenvalues -- -10.32867 -10.32551 -10.32512 -10.30269 -10.29602 Alpha occ. eigenvalues -- -10.29096 -10.29025 -10.28662 -10.28490 -10.28202 Alpha occ. eigenvalues -- -10.27817 -10.27151 -10.27045 -10.26866 -10.26822 Alpha occ. eigenvalues -- -10.26143 -10.25992 -10.25887 -10.25775 -10.25457 Alpha occ. eigenvalues -- -10.23265 -8.06083 -5.99779 -5.99411 -5.99153 Alpha occ. eigenvalues -- -1.26865 -1.25986 -1.11829 -1.07079 -1.01879 Alpha occ. eigenvalues -- -0.94401 -0.93761 -0.91057 -0.90795 -0.87471 Alpha occ. eigenvalues -- -0.85560 -0.84368 -0.82891 -0.80457 -0.79423 Alpha occ. eigenvalues -- -0.78326 -0.76712 -0.75840 -0.69879 -0.68581 Alpha occ. eigenvalues -- -0.66927 -0.65581 -0.65110 -0.64920 -0.62806 Alpha occ. eigenvalues -- -0.61637 -0.61399 -0.58450 -0.58193 -0.56486 Alpha occ. eigenvalues -- -0.55839 -0.55573 -0.54281 -0.53549 -0.52011 Alpha occ. eigenvalues -- -0.50879 -0.49982 -0.49755 -0.48983 -0.48386 Alpha occ. eigenvalues -- -0.48008 -0.47740 -0.46597 -0.46146 -0.45919 Alpha occ. eigenvalues -- -0.45323 -0.45071 -0.44824 -0.44160 -0.44058 Alpha occ. eigenvalues -- -0.43265 -0.42475 -0.42145 -0.41517 -0.39998 Alpha occ. eigenvalues -- -0.39984 -0.39449 -0.39422 -0.38568 -0.38212 Alpha occ. eigenvalues -- -0.37769 -0.37351 -0.36988 -0.36136 -0.35628 Alpha occ. eigenvalues -- -0.35165 -0.34823 -0.31803 -0.31571 -0.30459 Alpha occ. eigenvalues -- -0.30238 -0.30040 -0.29659 -0.28655 -0.27975 Alpha occ. eigenvalues -- -0.27311 -0.25606 -0.24612 Alpha virt. eigenvalues -- -0.06544 -0.03365 -0.02026 -0.01485 0.00054 Alpha virt. eigenvalues -- 0.01193 0.01567 0.03431 0.03489 0.05758 Alpha virt. eigenvalues -- 0.08473 0.09202 0.10473 0.10683 0.11116 Alpha virt. eigenvalues -- 0.12342 0.13090 0.13787 0.13917 0.14691 Alpha virt. eigenvalues -- 0.15561 0.15596 0.16121 0.16407 0.17358 Alpha virt. eigenvalues -- 0.17495 0.17768 0.18207 0.18533 0.18678 Alpha virt. eigenvalues -- 0.19020 0.19942 0.20268 0.20925 0.21752 Alpha virt. eigenvalues -- 0.22761 0.23338 0.23754 0.24260 0.25147 Alpha virt. eigenvalues -- 0.25561 0.26431 0.26928 0.27533 0.28461 Alpha virt. eigenvalues -- 0.29067 0.30334 0.30750 0.31366 0.32180 Alpha virt. eigenvalues -- 0.33144 0.33598 0.34446 0.35355 0.36965 Alpha virt. eigenvalues -- 0.37635 0.39285 0.39784 0.40469 0.41033 Alpha virt. eigenvalues -- 0.43913 0.44057 0.45380 0.47237 0.48410 Alpha virt. eigenvalues -- 0.49375 0.49995 0.50756 0.51310 0.51973 Alpha virt. eigenvalues -- 0.52391 0.53488 0.53811 0.53920 0.54590 Alpha virt. eigenvalues -- 0.54680 0.55599 0.55794 0.56452 0.56927 Alpha virt. eigenvalues -- 0.57321 0.57891 0.58225 0.58825 0.59247 Alpha virt. eigenvalues -- 0.59346 0.59560 0.59935 0.60479 0.60556 Alpha virt. eigenvalues -- 0.60804 0.61608 0.61798 0.62602 0.63101 Alpha virt. eigenvalues -- 0.64214 0.64415 0.65692 0.66120 0.66298 Alpha virt. eigenvalues -- 0.66533 0.67018 0.67552 0.68435 0.69374 Alpha virt. eigenvalues -- 0.70709 0.71000 0.71527 0.72347 0.73226 Alpha virt. eigenvalues -- 0.73404 0.74543 0.74961 0.75903 0.77305 Alpha virt. eigenvalues -- 0.77629 0.78347 0.78923 0.79268 0.79512 Alpha virt. eigenvalues -- 0.80164 0.80404 0.80545 0.81167 0.82162 Alpha virt. eigenvalues -- 0.82705 0.82983 0.83198 0.83636 0.84709 Alpha virt. eigenvalues -- 0.84862 0.85010 0.85860 0.86336 0.87056 Alpha virt. eigenvalues -- 0.87556 0.87815 0.88427 0.88997 0.89289 Alpha virt. eigenvalues -- 0.89925 0.90115 0.90949 0.91456 0.92498 Alpha virt. eigenvalues -- 0.93269 0.93443 0.94500 0.95177 0.95355 Alpha virt. eigenvalues -- 0.96323 0.97189 0.97385 0.98730 0.99480 Alpha virt. eigenvalues -- 1.01142 1.01473 1.02611 1.02910 1.03143 Alpha virt. eigenvalues -- 1.04180 1.05764 1.07592 1.09985 1.11092 Alpha virt. eigenvalues -- 1.11296 1.11460 1.12379 1.12813 1.13715 Alpha virt. eigenvalues -- 1.14680 1.15733 1.17436 1.17871 1.18656 Alpha virt. eigenvalues -- 1.19694 1.20749 1.21348 1.21726 1.22559 Alpha virt. eigenvalues -- 1.23435 1.24377 1.25733 1.27426 1.28097 Alpha virt. eigenvalues -- 1.29160 1.29382 1.30017 1.31386 1.31855 Alpha virt. eigenvalues -- 1.33459 1.34020 1.35340 1.35676 1.36376 Alpha virt. eigenvalues -- 1.37136 1.37473 1.37869 1.38197 1.38335 Alpha virt. eigenvalues -- 1.39045 1.39903 1.40975 1.41586 1.42664 Alpha virt. eigenvalues -- 1.43806 1.43935 1.44781 1.46204 1.47772 Alpha virt. eigenvalues -- 1.48008 1.49127 1.49892 1.50885 1.51430 Alpha virt. eigenvalues -- 1.51879 1.52460 1.52987 1.54547 1.55077 Alpha virt. eigenvalues -- 1.56019 1.57617 1.60211 1.61382 1.63766 Alpha virt. eigenvalues -- 1.64368 1.67058 1.67210 1.69164 1.70226 Alpha virt. eigenvalues -- 1.71321 1.74337 1.75523 1.75985 1.76714 Alpha virt. eigenvalues -- 1.77505 1.77891 1.78513 1.79854 1.80570 Alpha virt. eigenvalues -- 1.80934 1.81536 1.82473 1.82663 1.83895 Alpha virt. eigenvalues -- 1.83944 1.84971 1.86124 1.86776 1.87736 Alpha virt. eigenvalues -- 1.88103 1.89053 1.89537 1.90508 1.91351 Alpha virt. eigenvalues -- 1.92363 1.93076 1.93365 1.93919 1.94390 Alpha virt. eigenvalues -- 1.94840 1.95032 1.95589 1.96232 1.97023 Alpha virt. eigenvalues -- 1.97223 1.97820 1.98121 1.98764 1.99499 Alpha virt. eigenvalues -- 2.01225 2.01556 2.03331 2.03961 2.05688 Alpha virt. eigenvalues -- 2.05992 2.07025 2.07376 2.08184 2.08887 Alpha virt. eigenvalues -- 2.10363 2.10684 2.11461 2.12147 2.12374 Alpha virt. eigenvalues -- 2.12802 2.14414 2.15448 2.16181 2.17076 Alpha virt. eigenvalues -- 2.17751 2.19279 2.21719 2.23425 2.23648 Alpha virt. 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34 H -0.000000 0.000050 0.002398 0.000131 -0.000051 -0.000036 35 H 0.000003 0.000820 0.000164 0.004765 -0.003260 -0.003371 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000066 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000061 0.000003 -0.000011 42 H -0.004816 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.507251 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.517180 -0.019767 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019767 0.511465 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.541757 -0.026437 -0.025049 47 H -0.000000 -0.000001 -0.000003 -0.026437 0.543318 -0.025482 48 H -0.000001 -0.000006 -0.000003 -0.025049 -0.025482 0.539646 Mulliken charges: 1 1 S 0.351686 2 F -0.299760 3 F -0.304103 4 O -0.594931 5 N -0.291074 6 N -0.290048 7 N -0.524460 8 N -0.536473 9 N -0.532715 10 C 0.181230 11 C 0.274291 12 C -0.110338 13 C 0.236182 14 C -0.178073 15 C -0.379376 16 C 0.060062 17 C -0.399677 18 C 0.270333 19 C 0.281143 20 C 0.054848 21 C -0.154813 22 C -0.115099 23 C 0.030044 24 C -0.111215 25 C -0.144919 26 C -0.051474 27 C -0.186000 28 C 0.354978 29 C -0.188371 30 C -0.184381 31 C 0.334742 32 H 0.164496 33 H 0.189127 34 H 0.355806 35 H 0.174275 36 H 0.212010 37 H 0.165962 38 H 0.177952 39 H 0.177318 40 H 0.171299 41 H 0.178201 42 H 0.174438 43 H 0.177168 44 H 0.183295 45 H 0.184400 46 H 0.154178 47 H 0.153364 48 H 0.154471 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.351686 2 F -0.299760 3 F -0.304103 4 O -0.239125 5 N -0.291074 6 N -0.290048 7 N -0.524460 8 N -0.536473 9 N -0.532715 10 C 0.345727 11 C 0.463418 12 C 0.257357 13 C 0.236182 14 C -0.003798 15 C 0.082637 16 C 0.060062 17 C -0.187667 18 C 0.270333 19 C 0.281143 20 C 0.054848 21 C 0.011149 22 C 0.062853 23 C 0.030044 24 C 0.066103 25 C 0.026381 26 C -0.051474 27 C -0.007799 28 C 0.354978 29 C -0.013933 30 C -0.007213 31 C 0.334742 Electronic spatial extent (au): = 99906.9072 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4368 Y= 0.6905 Z= -3.0197 Tot= 11.8489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1518 YY= -193.6737 ZZ= -227.7891 XY= -93.8269 XZ= -86.5204 YZ= -6.3372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3864 YY= 12.8645 ZZ= -21.2509 XY= -93.8269 XZ= -86.5204 YZ= -6.3372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.6063 YYY= -5049.4220 ZZZ= -3823.6316 XYY= -974.3594 XXY= -1652.2127 XXZ= -1193.5756 XZZ= -959.4437 YZZ= -1525.3098 YYZ= -1192.8802 XYZ= -544.6852 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4026.9206 YYYY= -92663.6597 ZZZZ= -57676.4432 XXXY= -2140.8802 XXXZ= -2743.4216 YYYX= -11403.4967 YYYZ= -26972.5695 ZZZX= -11920.0757 ZZZY= -23457.8423 XXYY= -15876.9998 XXZZ= -10693.5253 YYZZ= -21351.3907 XXYZ= -8316.1167 YYXZ= -4856.4003 ZZXY= -5211.5523 N-N= 3.122959346187D+03 E-N=-1.044553980001D+04 KE= 1.781205677500D+03 A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jan 7 14:53:14 2024. Job cpu time: 1 days 18 hours 5 minutes 13.9 seconds. Elapsed time: 0 days 10 hours 32 minutes 32.2 seconds. File lengths (MBytes): RWF= 393 Int= 0 D2E= 0 Chk= 29 Scr= 1